Artigos publicados.

Water-Mediated Stability of Ionic Liquids Confined in Aqueous Droplets: Molecular Dynamics Insights with Atmospheric Parallels

Tertius Lima Fonseca, Guilherme Colherinhas

The Journal of Physical Chemistry B, v. 130, n. 2, 800-813

Unveiling the Potential of Natural Deep Eutectic Solvents in Electrochemical Energy Storage Applications

Henrique de Araujo Chagas, Guilherme Colherinhas, Eudes E. Fileti

ACS Physical Chemistry Au, v. 6, n. 1, 29-37

Temperature Effects on the Structural Stability of EF 4 K Peptide Membranes: Insights into Mono- and Multilayer Architectures

Karinna Mendanha, Douglas Xavier de Andrade, Guilherme Colherinhas

ACS Materials Au, v. 6, n. 2, 437-449

Solvent Polarity as a Selective Modulator of the First Hyperpolarizability in Para-Substituted Azo–Carbazole Dyes

Murilo B. M. Ferreira, Herbert C. Georg, Marcos A. Castro, Tertius L. Fonseca

ACS Omega, v. 11, n. 18, 26468-26478

Repurposing HIV Protease Inhibitors against West Nile Virus: Insights from Molecular Docking and Molecular Dynamics Simulations

Renato D. dos Santos, Guilherme Colherinhas, Wesley B. Cardoso

ACS Physical Chemistry Au, acsphyschemau.6c00043

Peptide–Carbon Nanotube Hybrids under Confinement: Structure and Stability from Atomistic Simulations

Karinna Mendanha, Guilherme Colherinhas

ACS Omega, acsomega.5c12748

Mitigating water effects in humid [Pyr14][TFSI] at electrified surfaces via lithium-salt engineering

Leonardo B.A. Oliveira, Tertius L. Fonseca, Guilherme Colherinhas

Journal of Energy Storage, v. 177, 123574

Ionic Liquid–Electrode Interface at Saturation: To Crowd, or Not to Crowd?

Ba Long Nguyen, Eva Roos Nerut, Aleksandr Beditski, Nadezda Kongi, Vladislav Ivanistsev, Iuliia V. Voroshylova

The Journal of Physical Chemistry Letters, v. 17, n. 8, 2374-2379

Ionic Liquid Mixture–Electrode Interface: Size-Dependent Competition between Ions Determines Capacitance

Iuliia V. Voroshylova, Vladislav B. Ivanistsev, M. Natália D. S. Cordeiro

The Journal of Physical Chemistry C, v. 130, n. 12, 4566-4572

Interaction of hydrogen molecules with polycyclic aromatic hydrocarbons modified with Zr atoms: different modifications yield distinct properties

Ondrej Tkáč, Iuliia V. Voroshylova, Andrej Hlinčík, Lukas Bucinsky, Vladislav Ivanistsev, Michal Malček

Results in Surfaces and Interfaces, v. 24, 100914

Influence of fourth-order dispersion on the formation of localized states in systems with inhomogeneous defocusing nonlinearity

Fang C. Lee, Mateus C.P. dos Santos, Ardiley T. Avelar, Wesley B. Cardoso

Chaos, Solitons & Fractals, v. 202, 117629

Hydrogen bonding and membrane anchoring of the antimicrobial peptide NP-3a investigated through molecular dynamics

Ana Clara D. Aquino, Karinna Mendanha, Herbert de C. Georg, Guilherme Colherinhas

Computational Biology and Chemistry, v. 123, 108997

Hydration and Molar Ratio Effects in Choline Chloride-Phenol Deep Eutectic Solvents

Lucas de S. Silva, Guilherme Colherinhas

The Journal of Physical Chemistry B, v. 130, n. 23, 5923-5938

How Hydrotropy Explains the Influence of Dissolved Gases on the Properties of Aqueous Salt Solutions

Eudes Eterno Fileti, Dinis O. Abranches, João A. P. Coutinho

The Journal of Physical Chemistry B, v. 130, n. 19, 5059-5064

Ester-Based Electrolyte Mixtures for Graphene Supercapacitors: A Molecular Dynamics Investigation

Lucas de S. Silva, Guilherme Colherinhas

The Journal of Physical Chemistry B, v. 130, n. 7, 2178-2193

Does Electrode Spacing Truly Control Capacitance and Energy Density in Graphene-Based Supercapacitors? A Molecular Simulation Perspective

Davi de Oliveira Guedes, Henrique de Araujo Chagas, Iuliia V. Voroshylova, Guilherme Colherinhas

ACS Omega, v. 11, n. 22, 33072-33085

Crystal-Field Effects on Dipole Moments and Static First Hyperpolarizability in Noncentrosymmetric Ionic Organic Crystals

Salviano A. Leão, Augusto César de Jesus, Marcos A. Castro, Tertius L. Fonseca

ACS Omega, v. 11, n. 29, 44413-44424

Coupling-induced localization in linearly coupled waveguides with spatially modulated nonlinearity

Bruno M. Miranda, Ardiley T. Avelar, Wesley B. Cardoso

Optical and Quantum Electronics, v. 58, n. 8, 324

Cholesterol-Driven Optimization of Liposomal Systems for Ivermectin Capture: Insights from Experimental and Molecular Dynamics Studies

Alexandre C. M. Barros, Jader Pires, Karinna Mendanha, Lucas R. de Sousa, Bianca B. Fontanezi, Guilherme Colherinhas, Ana F. M. Botelho, Sebastião A. Mendanha, Eliana M. Lima

ACS Applied Materials & Interfaces, v. 18, n. 7, 10832-10841

Chloride substitution and hydration effects in [emim][bnz] electrolytes for lightweight supercapacitors

Leonardo B.A. Oliveira, Lucas de S. Silva, Tertius L. Fonseca, Guilherme Colherinhas

Journal of Molecular Liquids, v. 443, 129142

Bio-Inspired Peptide Membranes for CO 2 Capture: A Molecular Dynamics Study of A 6 H and A 6 R Interfaces

Karinna Mendanha, Guilherme Colherinhas

The Journal of Physical Chemistry B, v. 130, n. 20, 5152-5164

Atomic-Scale Insights into Phosphorene-Ionic Liquid Interface with Ab Initio Molecular Dynamics

Debora Ariana C. da Silva, Guilherme Colherinhas, Eudes Eterno Fileti

ACS Physical Chemistry Au, v. 6, n. 1, 207-214

Versatility of self-assembling A6K peptide nanomembranes under thermal variation: A molecular dynamics analysis across the 300–400 K range

Karinna Mendanha, Douglas X. de Andrade, Guilherme Colherinhas

Surfaces and Interfaces, v. 69, 106746

Temperature dependence of electric double-layer structure and electrochemical properties in graphene supercapacitors with [emim][BF₄] electrolyte: A molecular dynamics study

Henrique de Araujo Chagas, Guilherme Colherinhas

Chemical Physics Letters, v. 877, 142325

Sustainable supercapacitors using advanced hydrated amino acid ionic liquids: A novel approach to biodegradable energy storage

Lucas de S. Silva, Henrique de A. Chagas, G. Colherinhas

Journal of Molecular Liquids, v. 417, 126638

Structural and electrochemical properties of graphene-based supercapacitors with water and methanol-co-solvated ionic liquids: a molecular dynamics study

Lucas de S. Silva, Leonardo B.A. Oliveira, Tertius L. Fonseca, Guilherme Colherinhas

Journal of Molecular Liquids, v. 434, 128041

Spontaneous symmetry breaking induced by nonlinear interaction in a coupler supported by fractional diffraction

Mateus C.P. dos Santos, Wesley B. Cardoso

Physics Letters A, v. 537, 130311

Spontaneous symmetry breaking induced by inhomogeneous nonlinearity in the coupled nonlinear Schrödinger equation

Mateus C. P. dos Santos, Dionisio Bazeia, Ardiley T. Avelar, Wesley B. Cardoso

Nonlinear Dynamics, v. 113, n. 2, 1539-1550

Quantum Molecular Dynamics Approach to Understanding Interactions in Betaine Chloride and Amino Acid Natural Deep Eutectic Solvents

Eudes Eterno Fileti, Henrique de Araujo Chagas, Guilherme Colherinhas, Thaciana Malaspina

ACS Physical Chemistry Au, v. 5, n. 1, 72-79

Properties and interactions of magnetic ionic Liquids: Focus on greenhouse gas capture from MD simulations

Nádia M. Figueiredo, Iuliia V. Voroshylova, Elisabete S.C. Ferreira, Andreia da Palma Fonseca, Jorge M.C. Marques, M. Natália D.S. Cordeiro

Separation and Purification Technology, v. 364, 132329

Performance Analysis of Supercapacitors With Graphene and Graphyne Electrodes

Henrique de Araujo Chagas, Thaciana Malaspina, Eudes Eterno Fileti, Guilherme Colherinhas

Energy Storage, v. 7, n. 1, e70114

Optical algorithm for derivative of real-valued functions

Murilo H. Magiotto, Guilherme L. Zanin, Wesley B. Cardoso, Ardiley T. Avelar, Rafael M. Gomes

Optics & Laser Technology, v. 182, 112137

Molecular Dynamics Study of Functionalized Gold Nanoparticles: Structural and Aggregation Behavior under Varying Ionic Strength

Esequias Coelho, Douglas Xavier de Andrade, Agnaldo Rosa de Almeida, Guilherme Colherinhas

ACS Physical Chemistry Au, v. 5, n. 6, 699-715

Molecular Dynamics Simulations of Self-Assembled E 2 (SW) 6 E 2 Peptide Nanofibers: Implications for Drug Delivery and Biomimetic Material Design

Karinna Mendanha, Guilherme Colherinhas

ACS Physical Chemistry Au, v. 5, n. 3, 302-315

Modeling supercapacitors with integrated conductors via molecular dynamics: Optimization and impacts on energy efficiency

Henrique de Araujo Chagas, Tertius Lima Fonseca, Guilherme Colherinhas

Journal of Power Sources, v. 656, 238100

Magnetic Ionic Liquids for greenhouse gases capture: Insights from MD simulations

Figueiredo, Nádia, Iuliia V. Voroshylova, Elisabete S. C. Ferreira, Andreia da Palma Fonseca, Marques, Jorge M. C., Cordeiro, M. Natalia D. S.

Separation and Purification Technology

Investigating the Impact of Positively Charged Gold Nanoparticle (AuNP) Concentration in Water/Cl – Solutions Using Molecular Dynamics Simulations

Esequias Coelho, Douglas Xavier de Andrade, Agnaldo Rosa de Almeida, Guilherme Colherinhas

ACS Omega, v. 10, n. 20, 20610-20622

Insights into Antiviral Candidates against Oropouche Virus: A Molecular Dynamics Study

Guilherme Colherinhas, Wesley B. Cardoso

ACS Physical Chemistry Au, v. 5, n. 5, 549-559

Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study

Iuliia V. Voroshylova, Elisabete S. C. Ferreira, M. Natália D. S. Cordeiro

Molecules, v. 30, n. 3, 574

Inducing localized solutions via interaction in a self-defocusing system with localized pumping

Wesley B. Cardoso, Mateus C.P. dos Santos

Physics Letters A, v. 554, 130726

Impact of Chloride and Bromide Composition in Ionic Liquid/Water Electrolytes on the Electrochemical Performance of Graphene-Based Supercapacitors: A Molecular Dynamics Study

Leonardo B. A. Oliveira, Lucas de S Silva, Henrique de Araujo Chagas, Tertius L. Fonseca, Guilherme Colherinhas

The Journal of Physical Chemistry C, v. 129, n. 30, 13532-13541

Hydrogen binding, hydrogen dissociation, and hydrogen storage on circumcoronenes decorated with light transition metals: DFT calculations meet AIMD simulations

Iuliia V. Voroshylova, Ondrej Tkáč, Lukas Bucinsky, Michal Malček

International Journal of Hydrogen Energy, v. 191, 152075

Hydrogen binding on the B36 borophene nanoflake decorated with first row transition metal atoms: DFT, QTAIM and AIMD study

Kristína Tančárová, Iuliia V. Voroshylova, Lukas Bucinsky, Michal Malček

FlatChem, v. 49, 100799

Exploring MXene Materials in Energy Storage Devices: A Review of Supercapacitor Applications

Lucas de Sousa Silva, Eudes Eterno Fileti, Guilherme Colherinhas

ACS Materials Au, v. 5, n. 6, 920-939

Evaluation of Structural and Electrochemical Properties of Supercapacitors with Graphene Electrodes and Hydrated Pure or Mixed [bmim]-Based Ionic Liquids via Molecular Dynamics

Lucas de S. Silva, Guilherme Colherinhas

ACS Physical Chemistry Au, v. 5, n. 5, 519-532

Effective 1D-equation with a Lambert W function nonlinearity for cigar-shaped Bose–Einstein condensates

Hugo L.C. Couto, Ardiley T. Avelar, Wesley B. Cardoso

Communications in Nonlinear Science and Numerical Simulation, v. 140, 108447

Diffractive Lugiato-Lefever equation driven by a double tightly focused pump

Mateus C. P. dos Santos, Shatrughna Kumar, Wesley B. Cardoso, Boris A. Malomed

Physical Review E, v. 111, n. 1, 014207

Computational analysis of KGAVK peptide nanorod model: High structural stability under low hydration

Karinna Mendanha, Guilherme Colherinhas

Journal of Molecular Liquids, v. 437, 128515

Biodegradable ionic liquids in energy storage: Molecular insights into hydration-controlled performance in graphene-based supercapacitors

Matheus R.N. Dias, Matheus A. Arebalo, Henrique A. Chagas, Wesley B. Cardoso, Guilherme Colherinhas

Chemical Physics Letters, v. 881, 142440

Anisotropic Ferricyanide Ionic Liquids and Confined SCILLs for Selective CO 2 Fixation via NHC–CO 2 Mediated Catch-and-Release Catalysis

Camila P. Ebersol, Jonas X. Torres, Rafael P. das Chagas, Luciano M. Lião, Muhammad Nisar, Pedro H. F. Matias, Heibbe Cristhian. B. de Oliveira, José S. S. Neto, Guilherme Colherinhas, Muhammad I. Qadir

The Journal of Physical Chemistry C, v. 129, n. 45, 20258-20267

Analyzing lump-type solutions in scalar field models through configurational information measure

M.A. Feitosa, Wesley B. Cardoso, D. Bazeia, A.T. Avelar

Physics Letters A, v. 529, 130096

Alternative split-step method for solving linearly coupled nonlinear Schrödinger equations

Wesley B. Cardoso

Computer Physics Communications, v. 307, 109414

A computational study of the ternary mixtures of NaPF 6 –EC and choline glycine ionic liquid

Eudes Eterno Fileti, Iuliia V. Voroshylova, M. Natália D. S. Cordeiro, Thaciana Malaspina

Physical Chemistry Chemical Physics, v. 27, n. 4, 2090-2100

Understanding Nonlinear Optical Phenomena in N-Pyrimidinyl Stilbazolium Crystals via a Self-Consistent Electrostatic Embedding – DFT Approach

Renato Medeiros, Leandro R. Franco, Francisco A.P. Osório, Clodoaldo Valverde, Marcos A. Castro, Tertius L. Fonseca

ACS Omega, v. 9, n. 29, 32080-32088

Theoretical study on symmetric and asymmetric stacking in the self-assembly of bola-amphiphilic peptides into membranes with mixtures of EF4E and KF4K

Elias Rafael de Sousa, Guilherme Colherinhas

Journal of Molecular Liquids, v. 400, 124535

Systematic analysis to evaluate the impact of hydration on electrolytes [emim][BF4] and [cho][gly] in supercapacitors formed by graphene or graphyne electrodes

Henrique de Araujo Chagas, Leonardo B.A. Oliveira, Tertius L. Fonseca, Guilherme Colherinhas

Journal of Molecular Liquids, v. 415, 126280

Stable Patterns in the Lugiato–Lefever Equation with a Confined Vortex Pump

Shatrughna Kumar, Wesley B. Cardoso, Boris A. Malomed

Symmetry, v. 16, n. 4, 470

Spontaneous symmetry breaking and vortices in a tri-core nonlinear fractional waveguide

Mateus C.P. dos Santos, Wesley B. Cardoso, Dmitry V. Strunin, Boris A. Malomed

Physica D: Nonlinear Phenomena, v. 470, 134412

Solvent effects on the spectroscopic properties of cannabinoids derivatives: A theoretical study using PCM

Richard Costa Prado, Verônyca Santos Filho, Samanta Aparecida Portes, Guilherme Colherinhas, Leonardo Bruno Assis Oliveira

International Journal of Quantum Chemistry, v. 124, n. 11, e27417

Solitons supported by a self-defocusing trap in a fractional-diffraction waveguide

Mateus C.P. dos Santos, Boris A. Malomed, Wesley B. Cardoso

Chinese Journal of Physics, v. 89, 1474-1482

Single photon hybrid quantum key distribution

Laryssa F Ferro, Ardiley T Avelar, Wesley B Cardoso, Rafael M Gomes

Physica Scripta, v. 99, n. 2, 025102

Selecting electronic transitions between graphyne and lithium ions for entanglement generation using new organic material

Lucas S. Silva, Wesley B. Cardoso, Guilherme Colherinhas

Computational and Theoretical Chemistry, v. 1238, 114692

Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study

Elisabete S.C. Ferreira, Iuliia V. Voroshylova, M.Natália D.S. Cordeiro

Surfaces and Interfaces, v. 46, 104051

Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study

Elisabete S.C. Ferreira, Iuliia V. Voroshylova, M.Natália D.S. Cordeiro

Surfaces and Interfaces

Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

Nádia M. Figueiredo, Iuliia V. Voroshylova, Elisabete S. C. Ferreira, Jorge M. C. Marques, M. Natália D. S. Cordeiro

Chemical Reviews, v. 124, n. 6, 3392-3415

Localization of light waves in self-defocusing fractional systems confined by a random potential

Mateus C. P. dos Santos, Wesley B. Cardoso

Nonlinear Dynamics, v. 112, n. 3, 2209-2217

Ionic liquid–electrode interface: Classification of ions, saturation of layers, and structure-determined potentials

Karl Karu, Eva Roos Nerut, Xueran Tao, Sergei A. Kislenko, Kaija Pohako-Esko, Iuliia V. Voroshylova, Vladislav B. Ivaništšev

Electrochimica Acta, v. 503, 144829

Investigating ionic liquid hydration effects at high temperatures: Insights from classic molecular dynamics simulations

Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Guilherme Colherinhas

Journal of Molecular Liquids, v. 393, 123662

Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A 6 H Peptide Self-Assembly Nanostructures

Karinna Mendanha, Guilherme Colherinhas

The Journal of Physical Chemistry B, v. 128, n. 28, 6853-6865

Evaluating quantum entanglement generation in two‐dimensional graphene systems through lithium ion interactions: A DFT‐based study

Lucas de S. Silva, Guilherme Colherinhas, Wesley B. Cardoso

Journal of Computational Chemistry, v. 45, n. 13, 1002-1007

Employing molecular dynamics simulations and DFT calculations to elucidate the energetic, structural, and spectroscopic attributes of (poly)valines in water solution

R.C. Prado, K. Mendanha, L.B.A. Oliveira, G. Colherinhas

Chemical Physics Letters, v. 847, 141364

Elucidating the Photophysics and Nonlinear Optical Properties of a Novel Azo Prototype for Possible Photonic Applications: A Quantum Chemical Analysis

Sàvio Fonseca, Neidy S. S. dos Santos, Herbert C. Georg, Tertius L. Fonseca, Patricio F. Provasi, Kaline Coutinho, Sylvio Canuto, Antônio R. da Cunha, Rodrigo Gester

ACS Omega, v. 9, n. 39, 40583-40591

Dynamical instability of dark solitons perturbed by an optical lattice in the quasi-one-dimensional Muñoz-Mateo–Delgado equation

Mateus C. P. dos Santos, Hugo L. C. Couto, Wesley B. Cardoso

Nonlinear Dynamics, v. 112, n. 8, 6577-6585

Dynamic interactions of negatively charged gold nanoparticles (AuNPs) in aqueous environments with different ionic compositions

Esequias Coelho, Douglas Xavier, Agnaldo Almeida, Guilherme Colherinhas

Journal of Molecular Liquids, v. 413, 126021

DFT-based investigation of graphene-mediated manipulation for efficient potassium ion entanglement

Guilherme Colherinhas, Wesley B. Cardoso

Chemical Physics Letters, v. 837, 141056

Can machine learning efficiently predict symmetry breaking in physical problems like Bose-Einstein condensates?

Bruno M. Miranda, Agnaldo R. de Almeida, Ardiley T. Avelar, Wesley B. Cardoso, Guilherme Colherinhas

Physica D: Nonlinear Phenomena, v. 464, 134198

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

Idney Brandão, Herbert C. Georg, Marcos A. Castro, Tertius L. Fonseca

The Journal of Chemical Physics, v. 161, n. 3, 034503

Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure

Eudes Eterno Fileti, Iuliia V. Voroshylova, Elisabete S.C. Ferreira, M. Natália D.S. Cordeiro, Thaciana Malaspina

Journal of Molecular Liquids, v. 409, 125548

Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics

Thaciana Malaspina, Guilherme Colherinhas, Stephen E. Weitzner, Brandon C. Wood, Eudes Eterno Fileti

Journal of Molecular Liquids, v. 383, 122097

Theoretical investigation on the linear and nonlinear optical properties of DAPSH crystal

Clodoaldo Valverde, Renato Medeiros, Leandro R. Franco, Francisco A. P. Osório, Marcos A. Castro, Tertius L. Fonseca

Scientific Reports, v. 13, n. 1, 8616

Spontaneous symmetry breaking induced by interaction in linearly coupled binary Bose–Einstein condensates

Mateus C. P. dos Santos, Wesley B. Cardoso

Nonlinear Dynamics, v. 111, n. 4, 3653-3664

Second hyperpolarizabilities of alkali- and alkaline-earth-doped boron nitride nanotubes

Suélio Marques, Marcos A. Castro, Renato B. Pontes, Salviano A. Leão, Tertius L. Fonseca

Chemical Physics Letters, v. 821, 140473

Quasi-one-dimensional equation for a tube-shaped dilute Fermi gas

Mateus C.P. dos Santos, Wesley B. Cardoso

Physics Letters A, v. 464, 128698

Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations

Thaciana Malaspina, Iuliia V. Voroshylova, M. Natália D.S. Cordeiro, Eudes Eterno Fileti

Journal of Molecular Liquids, v. 390, 122946

Polar Zipper on a Peptide Nanomembrane: A Characterization by Potential of Mean Force

Douglas X. de Andrade, Guilherme Colherinhas

The Journal of Physical Chemistry B, v. 127, n. 1, 228-235

Localized solutions of inhomogeneous saturable nonlinear Schrödinger equation

Maurilho R. da Rocha, Ardiley T. Avelar, Wesley B. Cardoso

Nonlinear Dynamics, v. 111, n. 5, 4769-4777

Exploring Fullerenol-C60(OH)24 interactions with lipid bilayers: Molecular dynamics study of agglomeration and surface deposition

Esequias Coelho, Douglas X. de Andrade, Guilherme Colherinhas

Journal of Molecular Liquids, v. 391, 123205

Elucidating the conformational change and electronic absorption spectrum of p -dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

Leandro R. Franco, Tertius L. Fonseca, Kaline Coutinho, Herbert C. Georg

The Journal of Chemical Physics, v. 159, n. 7, 074303

Effects of Coulomb and vdW modifiers on hydrogen-bonds, energy and structural properties of peptide nanomembranes: A study by Molecular Dynamics simulations

Agnaldo R. de Almeida, Guilherme Colherinhas, Douglas X. de Andrade

Journal of Molecular Liquids, v. 382, 122017

Conformational Dependence of the First Hyperpolarizability of the Li@B10H14 in Solution

Idney Brandão, Tertius L. Fonseca, Herbert C. Georg, Marcos A. Castro, Renato B. Pontes

Liquids, v. 3, n. 1, 159-167

Comparing supercapacitors with graphene/graphyne electrodes and [Bmim][PF6], [Emim][BF4], [Ch][Gly] and [Pyr][Tfsi] ionic liquids using molecular dynamics

Henrique de Araujo Chagas, Eudes Eterno Fileti, Guilherme Colherinhas

Journal of Molecular Liquids, v. 379, 121703

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes

Thaciana Malaspina, Guilherme Colherinhas, Stephen E. Weitzner, Brandon C. Wood, Eudes Eterno Fileti

The Journal of Physical Chemistry C, v. 127, n. 13, 6515-6523

Symmetry breaking in Bose-Einstein condensates confined by a funnel potential

Bruno M. Miranda, Mateus C.P. dos Santos, Wesley B. Cardoso

Physics Letters A, v. 452, 128453

Statistical and energetic analysis of hydrogen bonds in short and long peptide nanotapes/nanofibers using molecular dynamics simulations

Agnaldo R. de Almeida, Douglas X. de Andrade, Guilherme Colherinhas

Journal of Molecular Liquids, v. 359, 119308

Second- and third-order nonlinear optical properties of mono-substituted terpenoid-like chalcones

Diego S. Manoel, André G. Pelosi, Leandro H. Zucolotto Cocca, Gustavo F.B. Almeida, Lucas F. Sciuti, Ruben D.F. Rodriguez, Luizmar Adriano Junior, Rosa S. Lima, Caridad Noda-Perez, Felipe T. Martins, Marcio A.R. Souza, Pablo J. Gonçalves, Tertius L. Fonseca, Leonardo de Boni, Cleber R. Mendonça

Journal of Photochemistry and Photobiology A: Chemistry, v. 429, 113898

Salt-in-water and water-in-salt electrolytes: the effects of the asymmetry in cation and anion valence on their properties

Andresa Messias, Débora A. C. da Silva, Eudes E. Fileti

Physical Chemistry Chemical Physics, v. 24, n. 1, 336-346

Relating the crystal structure and third-order nonlinear susceptibility of a new Neolignan derivative

Jean M.F. Custodio, Fernanda S. Fernandes, Wesley F. Vaz, Allen G. Oliver, Clodoaldo Valverde, Francisco A.P. Osório, Guilherme R. Oliveira, Tertius L. Fonseca

Journal of Molecular Structure, v. 1249, 131566

Relating the Ambient Temperature and Ionic Liquid Structure to the Changes of Capacitance Using Molecular Dynamics

Heigo Ers, Iuliia Voroshylova, Piret Pikma, Vladislav Ivanistsev

ECS Meeting Abstracts, v. MA2022-01, n. 46, 1958-1958

Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

Amit Kumar Halder, Reza Haghbakhsh, Iuliia V. Voroshylova, Ana Rita C. Duarte, Maria Natalia D. S. Cordeiro

Molecules, v. 27, n. 15, 4896

On the influence of increasing the concentration of Au144(SRCOO1-)60 nanoparticles in water/Na1+ solution using molecular dynamics simulations

Giulia P. Bordoni, Guilherme Colherinhas

Journal of Molecular Liquids, v. 368, 120776

Nonclassical properties and Anderson localization of quantum states in coupled waveguides

Thais L. Silva, Wesley B. Cardoso, Ardiley T. Avelar, Jorge M. C. Malbouisson

Physical Review A, v. 105, n. 2, 023710

Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones

Loide O. Sallum, Clodoaldo Valverde, Igor L. Andrade, Giulio D. C. D’Oliveira, Caridad N. Perez, Ademir J. Camargo, Francisco A. P. Osório, Tertius L. Fonseca, Hamilton B. Napolitano

New Journal of Chemistry, v. 46, n. 29, 14192-14204

Molecular dynamics study of hydrogen bond in peptide membrane at 150–300 K

Eyber Domingos Alves, Douglas X. de Andrade, Agnaldo R. de Almeida, Guilherme Colherinhas

Journal of Molecular Liquids, v. 349, 118165

Modulation of localized solutions of an inhomogeneous cigar-shaped superfluid fermion gas

Renato D. dos Santos, Wesley B. Cardoso

Nonlinear Dynamics, v. 107, n. 1, 1205-1214

Modeling, energetic and structural analysis of peptide membranes formed by arginine and phenylalanine (R2F4R2) using fully atomistic molecular dynamics

Karinna Mendanha, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Journal of Molecular Liquids, v. 367, 120498

GIAO-NMR spectroscopy of the xanthine’s structures in water solution using S-MC/QM methodology: An evaluation of the DFT-functionals’ efficiency

Guilherme Colherinhas, Valdemir Ludwig, Zélia M. da Costa Ludwig

Journal of Molecular Liquids, v. 347, 117955

Fullerene C60 spectroscopy in [BMIM][PF6] ionic liquid: Molecular dynamics study using polarization effects

Wesley Bueno Cardoso, Guilherme Colherinhas

Journal of Molecular Structure, v. 1250, 131887

Effect of conductivity, viscosity, and density of water-in-salt electrolytes on the electrochemical behavior of supercapacitors: molecular dynamics simulations and in situ characterization studies

Débora A. C. da Silva, Manuel J. Pinzón C., Andresa Messias, Eudes E. Fileti, Aline Pascon, Débora V. Franco, Leonardo Morais Da Silva, Hudson G. Zanin

Materials Advances, v. 3, n. 1, 611-623

EF4K bola-amphiphilic peptide nanomembrane: structural, energetic and dynamic properties using molecular dynamics

Elias Rafael de Sousa, Douglas Xavier de Andrade, Guilherme Colherinhas

Journal of Molecular Liquids, v. 368, 120651

Double layer in ionic liquids: Temperature effect and bilayer model

Heigo Ers, Iuliia V. Voroshylova, Piret Pikma, Vladislav B. Ivaništšev

Journal of Molecular Liquids, v. 363, 119747

Density functional theory investigation of the second hyperpolarizability of the phenol blue in solution

Idney Brandão, Tertius L. Fonseca, Leandro R. Franco, Herbert C. Georg, Marcos A. Castro

Chemical Physics Letters, v. 796, 139549

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

Patrícia Rebelo, João G. Pacheco, Iuliia V. Voroshylova, Isabel Seguro, Maria Natália D. S. Cordeiro, Cristina Delerue-Matos

Molecules, v. 27, n. 10, 3315

Bromine Substitution Effect on Structure, Reactivity, and Linear and Third-Order Nonlinear Optical Properties of 2,3-Dimethoxybenzaldehyde

Antônio Sérgio Nakao Aguiar, Viviane Dias dos Santos, Igor Dalarmelino Borges, Angélica Navarrete, Gerardo Aguirre, Clodoaldo Valverde, Ademir João Camargo, Solemar Silva Oliveira, Francisco Aparecido Pinto Osório, Tertius Lima Fonseca, Hamilton Barbosa Napolitano

The Journal of Physical Chemistry A, v. 126, n. 43, 7852-7863

Assessing the impact of valence asymmetry in ionic solutions and its consequences on the performance of supercapacitors

Andresa Messias, Eudes E. Fileti

Physical Chemistry Chemical Physics, v. 24, n. 34, 20445-20453

An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method

Antenor J. Paulista Neto, Débora A. C. da Silva, Vanessa A. Gonçalves, Hudson Zanin, Renato G. Freitas, Eudes E. Fileti

Physical Chemistry Chemical Physics, v. 24, n. 5, 3280-3288

An effective equation for quasi-one-dimensional funnel-shaped Bose–Einstein condensates with embedded vorticity

Mateus C. P. dos Santos, Wesley B. Cardoso, Boris A. Malomed

The European Physical Journal Special Topics, v. 231, n. 3, 283-295

Ammonium-, phosphonium- and sulfonium-based 2-cyanopyrrolidine ionic liquids for carbon dioxide fixation

Vitaly V. Chaban, Nadezhda A. Andreeva, Iuliia V. Voroshylova

Physical Chemistry Chemical Physics, v. 24, n. 16, 9659-9672

A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation

Patrícia Rebelo, João G. Pacheco, Iuliia V. Voroshylova, André Melo, M. Natália D.S. Cordeiro, Cristina Delerue-Matos

Analytica Chimica Acta, v. 1194, 339410

A molecular dynamics study of graphyne-based electrode and biocompatible ionic liquid for supercapacitor applications

Henrique de Araujo Chagas, Eudes Eterno Fileti, Guilherme Colherinhas

Journal of Molecular Liquids, v. 360, 119494

Updating atomic charge parameters of aliphatic amino acids: a quest to improve the performance of molecular modeling via sequential molecular dynamics and DFT-GIAO-NMR calculations

Guilherme Colherinhas

Physical Chemistry Chemical Physics, v. 23, n. 14, 8413-8425

Update of CHARMM36's atomic charges for aromatic amino acids in water solution simulations and spectroscopy analysis via sequential molecular dynamics and DFT calculations

Guilherme Colherinhas

Journal of Molecular Liquids, v. 321, 114739

TD-DFT absorption spectrum of (poly)threonine in water: A study combining molecular dynamics and quantum mechanics calculations

Karinna Mendanha, Richard C. Prado, Leonardo B.A. Oliveira, Guilherme Colherinhas

Chemical Physics Letters, v. 779, 138876

Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach

Patrícia Rebelo, João G. Pacheco, Iuliia V. Voroshylova, André Melo, M. Natália D.S. Cordeiro, Cristina Delerue-Matos

Sensors and Actuators B: Chemical, v. 329, 129112

Proposal for Anderson localization in transverse spatial degrees of freedom of photons

Rafael M. Gomes, Wesley B. Cardoso, Ardiley T. Avelar

Optics Communications, v. 498, 127225

Propagation of Solitons in Quasi-periodic Nonlinear Coupled Waveguides

Wesley Bueno Cardoso, Ardiley Torres Avelar, Dionisio Bazeia

Brazilian Journal of Physics, v. 51, n. 2, 151-156

Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water

Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. C. Cabral, Kaline Coutinho, Sylvio Canuto

The Journal of Chemical Physics, v. 155, n. 17, 174504

Os vídeos como ferramenta didática para o ensino-aprendizagem da Matemática Financeira

Elias Rafael de Sousa, Cleyton Hércules Gontijo

Research, Society and Development, v. 10, n. 2, e18010213195

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

Wesley B. Cardoso, Sebastião A. Mendanha

Journal of Molecular Structure, v. 1225, 129143

Molecular dynamic study of alcohol-based deep eutectic solvents

Elisabete S. C. Ferreira, Iuliia V. Voroshylova, Nádia M. Figueiredo, M. Natália D. S. Cordeiro

The Journal of Chemical Physics, v. 155, n. 6, 064506

Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine ( ILE ) N , 1 ≤ N ≤ 6, in water solution

Karinna Mendanha, Richard Costa Prado, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Journal of Computational Chemistry, v. 42, n. 5, 344-357

Linear semi-infinite programming approach for entanglement quantification

Thiago Mureebe Carrijo, Wesley Bueno Cardoso, Ardiley Torres Avelar

Physical Review A, v. 104, n. 2, 022413

Laminar peptide structure: Energetic and structural evaluation using molecular dynamics

Douglas X. de Andrade, Eyber D. Alves, Agnaldo R. de Almeida, Guilherme Colherinhas

Journal of Molecular Liquids, v. 341, 117261

Ionic liquid–metal interface: The origins of capacitance peaks

Iuliia V. Voroshylova, Heigo Ers, Volodymyr Koverga, Borja Docampo-Álvarez, Piret Pikma, Vladislav B. Ivaništšev, M. Natália D.S. Cordeiro

Electrochimica Acta, v. 379, 138148

Hydroxylic, sulfur-containing and amidic amino acids in water solution: Atomic charges parameters for computational modeling using molecular dynamics simulation and DFT calculations

Leonardo B.A. Oliveira, Wesley B. Cardoso, Guilherme Colherinhas

Journal of Molecular Liquids, v. 339, 116815

Effects of chaotic perturbations on a nonlinear system undergoing two-soliton collisions

W. B. Cardoso, A. T. Avelar, D. Bazeia

Nonlinear Dynamics, v. 106, n. 4, 3469-3477

Development of a molecular imprinted electrochemiluminescence sensor for amitriptyline detection: From MD simulations to experimental implementation

Patrícia Rebelo, João G. Pacheco, Iuliia V. Voroshylova, M. Natália D.S. Cordeiro, Cristina Delerue-Matos

Electrochimica Acta, v. 397, 139273

Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures

Amit Kumar Halder, Reza Haghbakhsh, Iuliia V. Voroshylova, Ana Rita C. Duarte, M. Natalia D. S. Cordeiro

Molecules, v. 26, n. 19, 5779

Comparing Graphite and Graphene Oxide Supercapacitors with a Constant Potential Model

Guilherme Ferreira Lemos Pereira, Eudes Eterno Fileti, Leonardo José Amaral Siqueira

The Journal of Physical Chemistry C, v. 125, n. 4, 2318-2326

Combined Density Functional Theory and Molecular Dynamics Simulations To Investigate the Effects of Quantum and Double-Layer Capacitances in Functionalized Graphene as the Electrode Material of Aqueous-Based Supercapacitors

Débora A. C. da Silva, Antenor J. Paulista Neto, Aline M. Pascon, Eudes E. Fileti, Leonardo R. C. Fonseca, Hudson G. Zanin

The Journal of Physical Chemistry C, v. 125, n. 10, 5518-5524

Atomistic molecular dynamics study on the influence of high temperatures on the structure of peptide nanomembranes candidates for organic supercapacitor electrode

Eyber D. Alves, Douglas X. de Andrade, Agnaldo R. de Almeida, Guilherme Colherinhas

Journal of Molecular Liquids, v. 334, 116126

Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution

Idney Brandão, Tertius L. Fonseca, Leandro R. Franco, Herbert C. Georg, Marcos A. Castro

The Journal of Chemical Physics, v. 154, n. 9, 094501

Anderson localization induced by interaction in linearly coupled binary Bose-Einstein condensates

Mateus C. P. dos Santos, Wesley B. Cardoso

Physical Review E, v. 103, n. 5, 052210

The influence of polar and non-polar interactions on the self-assembly of peptide nanomembranes and their applications: An atomistic study using classical molecular dynamics

Douglas Andrade, Guilherme Colherinhas

Journal of Molecular Liquids, v. 318, 114263

Scalar field model applied to the lamellar to the inverse hexagonal phase transition in lipid systems

Sebastião A. Mendanha, Wesley B. Cardoso, Ardiley T. Avelar, Dionisio Bazeia

Communications in Nonlinear Science and Numerical Simulation, v. 91, 105446

Influence of fourth-order dispersion on the Anderson localization

Mateus C. P. dos Santos, Wesley B. Cardoso

Nonlinear Dynamics, v. 101, n. 1, 611-618

Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid–Au Interface

Iuliia V. Voroshylova, Heigo Ers, Borja Docampo-Álvarez, Piret Pikma, Vladislav B. Ivaništšev, M. Natália D.S. Cordeiro

The Journal of Physical Chemistry Letters, v. 11, n. 24, 10408-10413

Exploring doped or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors

Débora A. C. da Silva, Antenor J. Paulista Neto, Aline M. Pascon, Eudes E. Fileti, Leonardo R. C. Fonseca, Hudson G. Zanin

Physical Chemistry Chemical Physics, v. 22, n. 7, 3906-3913

Electronic and vibrational hyperpolarizabilities of alkali‐ and alkaline‐earth‐doped boron nitride nanotubes

Suélio Marques, Marcos A. Castro, Renato B. Pontes, Salviano A. Leão, Tertius L. Fonseca

International Journal of Quantum Chemistry, v. 120, n. 3, e26093

Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives

Eudes Eterno Fileti

Journal of Molecular Modeling, v. 26, n. 6, 159

Double-layer Bose-Einstein condensates: A quantum phase transition in the transverse direction, and reduction to two dimensions

Mateus C. P. dos Santos, Boris A. Malomed, Wesley B. Cardoso

Physical Review E, v. 102, n. 4, 042209

Design and analysis of polypeptide nanofiber using full atomistic Molecular Dynamic

Douglas Andrade, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Journal of Molecular Liquids, v. 302, 112610

Computational and experimental study of propeline: A choline chloride based deep eutectic solvent

Elisabete S.C. Ferreira, Iuliia V. Voroshylova, Nádia M. Figueiredo, Carlos M. Pereira, M. Natália D.S. Cordeiro

Journal of Molecular Liquids, v. 298, 111978

Computational Study of the Properties of Acetonitrile/Water-in-Salt Hybrid Electrolytes as Electrolytes for Supercapacitors

Pedro Inoue, Eudes Fileti, Thaciana Malaspina

The Journal of Physical Chemistry B, v. 124, n. 27, 5685-5695

Can CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations?

Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Journal of Molecular Liquids, v. 317, 113919

Assessing the structure and first hyperpolarizability of Li@B 10 H 14 in solution: a sequential QM/MM study using the ASEC–FEG method

Idney Brandão, Tertius L. Fonseca, Herbert C. Georg, Marcos A. Castro, Renato B. Pontes

Physical Chemistry Chemical Physics, v. 22, n. 30, 17314-17324

Assessing the DOPC-cholesterol interactions and their influence on fullerene C60 partitioning in lipid bilayers

Eyber Domingos Alves, Guilherme Colherinhas, Sebastião Antonio Mendanha

Journal of Molecular Liquids, v. 315, 113698

A6H polypeptide membranes: Molecular dynamics simulation, GIAO-DFT-NMR and TD-DFT spectroscopy analysis

Douglas Andrade, Guilherme Colherinhas

Journal of Molecular Liquids, v. 316, 113850

15N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. C. Cabral

Molecules, v. 25, n. 16, 3616

Understanding the stability of polypeptide membranes in ionic liquids: a theoretical molecular dynamics study

Eyber Domingos Alves, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

New Journal of Chemistry, v. 43, n. 25, 10151-10161

The influence of geometry relaxation in solution on the first hyperpolarizability of mesoionic compounds

E.M. Torres, L. Adriano Junior, H.C. Georg, M.A. Castro, T.L. Fonseca

Chemical Physics Letters, v. 736, 136798

Solvent effects on the spectroscopic properties of Damascone derivatives: A sequential Monte Carlo/Quantum Mechanics study

Agnaldo Rosa de Almeida, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Chemical Physics Letters, v. 730, 531-537

Scattering of solitons in binary Bose–Einstein condensates with spin-orbit and Rabi couplings

Wesley B. Cardoso, Rafael M. P. Teixeira

Nonlinear Dynamics, v. 96, n. 2, 1147-1167

Robust Entanglement Generation in Lithium Ions Mediated by Graphene Quantum Dots Interaction

Wesley B. Cardoso, Ardiley T. Avelar, Norton G. de Almeida, Guilherme Colherinhas

The Journal of Physical Chemistry A, v. 123, n. 9, 1790-1795

Quasi-one-dimensional approximation for Bose–Einstein condensates transversely trapped by a funnel potential

Mateus C P dos Santos, Boris A Malomed, Wesley B Cardoso

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 52, n. 24, 245301

Parametrically driven localized magnetic excitations with spatial inhomogeneity

M. Saravanan, Wesley B. Cardoso

Communications in Nonlinear Science and Numerical Simulation, v. 69, 176-186

On the role of the surface charge plane position at Au(hkl)–BMImPF6 interfaces

Iuliia V. Voroshylova, Meeri Lembinen, Heigo Ers, Maksim Mišin, Volodymyr A. Koverga, Carlos M. Pereira, Vladislav B. Ivaništšev, M. Natália D.S. Cordeiro

Electrochimica Acta, v. 318, 76-82

On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method

G. Colherinhas, L.B.A. Oliveira, M.A. Castro, T.L. Fonseca, K. Coutinho, S. Canuto

Journal of Molecular Liquids, v. 294, 111611

Localization of optical pulses in guided wave structures with only fourth order dispersion

Wesley B. Cardoso

Physics Letters A, v. 383, n. 28, 125898

Local structure and hydrogen bonding in liquid γ-butyrolactone and propylene carbonate: A molecular dynamics simulation

Volodymyr A. Koverga, Iuliia V. Voroshylova, Yevheniia Smortsova, François-Aledxandre Miannay, M. Natalia D.S. Cordeiro, Abdenacer Idrissi, Oleg N. Kalugin

Journal of Molecular Liquids, v. 287, 110912

Investigating the asymmetry in the EDL response of C 60 /graphene supercapacitors

Eudes Eterno Fileti, Guilherme Colherinhas

Physical Chemistry Chemical Physics, v. 21, n. 28, 15362-15371

Influence of alcohols on the inter-ion interactions in ionic liquids: A molecular dynamics study

Nádia M. Figueiredo, Iuliia V. Voroshylova, Volodymyr A. Koverga, Elisabete S.C. Ferreira, M. Natália D.S. Cordeiro

Journal of Molecular Liquids, v. 294, 111538

Elucidating NH2-I3V3A3G3K3-COOH and NH2-K3G3A3V3I3-COOH polypeptide membranes: A classical molecular dynamics study

Douglas Andrade, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Journal of Molecular Liquids, v. 279, 740-749

Effective equation for quasi-one dimensional tube-shaped Bose–Einstein condensates

Mateus C.P. dos Santos, Wesley B. Cardoso

Physics Letters A, v. 383, n. 13, 1435-1440

Atomistic study of the physical properties of sulfonium-based ionic liquids as electrolyte for supercapacitors

Abner Massari Sampaio, Eudes Eterno Fileti, Leonardo J.A. Siqueira

Journal of Molecular Liquids, v. 296, 112065

An atomistic physico-chemical description of acetonitrile/tricyanomethanide based electrolytes

Antenor Neto, Eudes Fileti

Journal of Molecular Liquids, v. 292, 111439

The influence of flexibility on the spectroscopic properties for organic molecules in solution: A theoretical study applied to A3R polypeptide

Leonardo B.A. Oliveira, Richard C. Prado, Luizmar A. Júnior, Guilherme Colherinhas

Journal of Molecular Liquids, v. 263, 334-341

Storing Energy in Biodegradable Electrochemical Supercapacitors

Guilherme Colherinhas, Thaciana Malaspina, Eudes Eterno Fileti

ACS Omega, v. 3, n. 10, 13869-13875

Storing Energy in Biodegradable Electrochemical Supercapacitors

Guilherme Colherinhas, Thaciana Malaspina, Eudes Eterno Fileti

ACS Omega

Stability and Structural Analysis of A 6 R Polypeptide Nanosheets: A Theoretical Study Using the Classical Molecular Dynamics Simulation

Bárbara Proença, Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

The Journal of Physical Chemistry C, v. 122, n. 42, 24445-24453

Spectroscopic properties and solute–solvent structural analyses for A N R polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

Richard Costa Prado, Guilherme Colherinhas, Leonardo Bruno Assis Oliveira

New Journal of Chemistry, v. 42, n. 24, 19692-19700

Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water

Leonardo Bruno Assis Oliveira, Luizmar Adriano Júnior, Guilherme Colherinhas

New Journal of Chemistry, v. 42, n. 14, 12032-12044

Reconstruction of Bohmian trajectories via weak measurement for bipartite states

Agnaldo R. de Almeida, Wesley B. Cardoso, Ardiley T. Avelar, Norton G. de Almeida

Physica A: Statistical Mechanics and its Applications, v. 510, 518-521

Optical properties and antiangiogenic activity of a chalcone derivate

Susy Ricardo Lemes, Luizmar Adriano Júnior, Diego da Silva Manoel, Maria Alice Montes de Sousa, Ruben Dario Fonseca, Rosa Silva Lima, Caridad Noda-Perez, Paulo Roberto de Melo Reis, Clever Gomes Cardoso, Elisângela de Paula Silveira-Lacerda, Marcio Adriano Rodrigues Souza, Cleber Renato Mendonça, Pablo José Gonçalves, Leonardo de Boni, Tertius Lima da Fonseca, Nelson Jorge da Silva Junior

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 204, 685-695

On the thickness of the double layer in ionic liquids

Anton Ruzanov, Meeri Lembinen, Pelle Jakovits, Satish N. Srirama, Iuliia V. Voroshylova, M. Natália D. S. Cordeiro, Carlos M. Pereira, Jan Rossmeisl, Vladislav B. Ivaništšev

Physical Chemistry Chemical Physics, v. 20, n. 15, 10275-10285

NaRIBaS—A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab

Eva Roos Nerut, Karl Karu, Iuliia V. Voroshylova, Kathleen Kirchner, Tom Kirchner, Maxim V. Fedorov, Vladislav B. Ivaništšev

Computation, v. 6, n. 4, 57

Matemática básica aplicada ao ensino de física: relação entre competências e habilidades técnicas necessárias para a resolução de problemas de física segundo o Inep

Patrícia Cardoso de Andrade, Guilherme Colherinhas de Oliveira

Ensino e Tecnologia em Revista, v. 2, n. 1, 3

Li 4 C 4 H 2 N 2 : A molecule with large hyperpolarizabilities and electride characteristic

Igor M. Oliveira, Marcos A. Castro, Salviano A. Leão, Tertius L. Fonseca, Renato B. Pontes

International Journal of Quantum Chemistry, v. 118, n. 21, e25661

Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

Iuliia V. Voroshylova, Elisabete S. C. Ferreira, Michal Malček, Renata Costa, Carlos M. Pereira, M. Natália D. S. Cordeiro

Physical Chemistry Chemical Physics, v. 20, n. 21, 14899-14918

Influence of pseudo-stimulated-Raman-scattering on the modulational instability in an inhomogeneous nonlinear medium

Luciano Calaça, Ardiley T. Avelar, Boris A. Malomed, Wesley B. Cardoso

The European Physical Journal Special Topics, v. 227, n. 5-6, 551-561

Impact of Edge Groups on the Hydration and Aggregation Properties of Graphene Oxide

Antenor J. Paulista Neto, Eudes E. Fileti

The Journal of Physical Chemistry B, v. 122, n. 9, 2578-2586

Graphene/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?

Vitaly V. Chaban, Nadezhda A. Andreeva, Eudes Eterno Fileti

New Journal of Chemistry, v. 42, n. 22, 18409-18417

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions

Guilherme Colherinhas, Eudes Eterno Fileti, Thaciana Malaspina

Journal of Molecular Modeling, v. 24, n. 7, 181

First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method

E.M. Torres, H.C. Georg, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 699, 261-266

Enhancement of differential double layer capacitance and charge accumulation by tuning the composition of ionic liquids mixtures

Renata Costa, Iuliia V. Voroshylova, M. Natália D.S. Cordeiro, Carlos M. Pereira, A. Fernando Silva

Electrochimica Acta, v. 261, 214-220

Elucidating the amphiphilic character of graphene oxide

Antenor J. Paulista Neto, Eudes E. Fileti

Physical Chemistry Chemical Physics, v. 20, n. 14, 9507-9515

Electronic and Vibrational Hyperpolarizabilities of Lithium Substituted (Aza)benzenes and (Aza)naphthalenes

Suélio Marques, Marcos A. Castro, Salviano A. Leão, Tertius L. Fonseca

The Journal of Physical Chemistry A, v. 122, n. 37, 7402-7412

Effective Equations for Repulsive Quasi‐One Dimensional Bose–Einstein Condensates Trapped with Anharmonic Transverse Potentials

Hugo L. C. Couto, Ardiley T. Avelar, Wesley B. Cardoso

Annalen der Physik, v. 530, n. 4, 1700352

Differential Capacitance and Energetics of the Electrical Double Layer of Graphene Oxide Supercapacitors: Impact of the Oxidation Degree

Antenor J. Paulista Neto, Eudes Eterno Fileti

The Journal of Physical Chemistry C, v. 122, n. 38, 21824-21832

DFT study of third-order nonlinear susceptibility of a chalcone crystal

Clodoaldo Valverde, Francisco A.P. Osório, Tertius L. Fonseca, Basílio Baseia

Chemical Physics Letters, v. 706, 170-174

Zero-dimensional limit of the two-dimensional Lugiato-Lefever equation

Wesley B. Cardoso, Luca Salasnich, Boris A. Malomed

The European Physical Journal D, v. 71, n. 5, 112

Which fullerenols are water soluble? Systematic atomistic investigation

Vitaly V. Chaban, Eudes Eterno Fileti

New Journal of Chemistry, v. 41, n. 1, 184-189

TD-DFT and GIAO-NMR spectroscopy studies for maltose and (α- and β)-glucose in water solution using S-MC/QM polarization methodology

Leonardo B.A. Oliveira, Guilherme Colherinhas

Journal of Molecular Liquids, v. 237, 295-303

Solubility origin at the nanoscale: enthalpic and entropic contributions in polar and nonpolar environments

Eudes Fileti, Vitaly V. Chaban

Physical Chemistry Chemical Physics, v. 19, n. 5, 3903-3910

New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics

Elisabete S. C. Ferreira, Iuliia V. Voroshylova, Volodymyr A. Koverga, Carlos M. Pereira, M. Natália D. S. Cordeiro

The Journal of Physical Chemistry B, v. 121, n. 48, 10906-10921

Modulation of localized solutions in quadratic-cubic nonlinear Schrödinger equation with inhomogeneous coefficients

Wesley B. Cardoso, Hugo L.C. Couto, Ardiley T. Avelar, Dionisio Bazeia

Communications in Nonlinear Science and Numerical Simulation, v. 48, 474-483

Modulation of localized solutions in an inhomogeneous saturable nonlinear Schrödinger equation

Luciano Calaça, Wesley B. Cardoso

Optical and Quantum Electronics, v. 49, n. 11, 379

Localized solutions of Lugiato-Lefever equations with focused pump

Wesley B. Cardoso, Luca Salasnich, Boris A. Malomed

Scientific Reports, v. 7, n. 1, 16876

Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition

Vitaly V. Chaban, Eudes Eterno Fileti, Oleg V. Prezhdo

ACS Nano, v. 11, n. 6, 6459-6466

Hydration properties of the polyalanines by atomistic molecular dynamics

Thaciana Malaspina, Felipe de Oliveira Outi, Guilherme Colherinhas, Eudes E. Fileti

Journal of Molecular Liquids, v. 244, 285-290

Hydration peculiarities of graphene oxides with multiple oxidation degrees

Antenor J. Paulista Neto, Vitaly V. Chaban, Eudes E. Fileti

Physical Chemistry Chemical Physics, v. 19, n. 48, 32333-32340

Exfoliation of Graphene in Ionic Liquids: Pyridinium versus Pyrrolidinium

Vitaly V. Chaban, Eudes Eterno Fileti, Oleg V. Prezhdo

The Journal of Physical Chemistry C, v. 121, n. 1, 911-917

Elucidating the stability of bolaamphiphilic polypeptide nanosheets using atomistic molecular dynamics

T. Malaspina, E. E. Fileti, G. Colherinhas

Physical Chemistry Chemical Physics, v. 19, n. 47, 31921-31928

Electronic and vibrational second hyperpolarizabilities of (MgO) n clusters

Luan Feitoza, Marcos A. Castro, Salviano A. Leão, Tertius L. Fonseca

The Journal of Chemical Physics, v. 146, n. 14, 144309

Electric properties of the 3-methyl-4-nitropyridine-1-oxyde (POM) molecules in solid phase: A theoretical study including environment polarization effect

O.L. Santos, J.R. Sabino, H.C. Georg, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 669, 176-180

Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

Idney Brandão, Leandro R. Franco, Tertius L. Fonseca, Marcos A. Castro, Herbert C. Georg

The Journal of Chemical Physics, v. 146, n. 22, 224505

Comparing the effects of atomic damping and velocity fluctuations upon transfer of quantum state in a bimodal cavity QED

Wesley B. Cardoso, Ardiley T. Avelar, Norton G. de Almeida

Optical and Quantum Electronics, v. 49, n. 4, 156

Assessing the interaction between surfactant-like peptides and lipid membranes

Thaciana Malaspina, Guilherme Colherinhas, Felipe de Oliveira Outi, Eudes E. Fileti

RSC Advances, v. 7, n. 57, 35973-35981

All-boron fullerene exhibits a strong affinity to inorganic anions

Guilherme Colherinhas, Eudes Eterno Fileti, Vitaly V. Chaban

Chemical Physics Letters, v. 671, 107-112

A controvérsia ente o blu-ray e o HD-DVD em aulas de física na perspectiva da social construction of technology (SCOT).

EXPERIÊNCIAS EM ENSINO DE CIÊNCIAS

Versatile interactions of boron fullerene B 80 with gas molecules

Guilherme Colherinhas, Eudes Eterno Fileti, Vitaly V. Chaban

RSC Advances, v. 6, n. 82, 78684-78691

Teleportation of a Weak Coherent Cavity Field State

Wesley B. Cardoso, Wen-Chao Qiang, Ardiley T. Avelar

International Journal of Theoretical Physics, v. 55, n. 7, 3097-3104

Solvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: A Monte Carlo/quantum mechanics study

L. Adriano Junior, T. L. Fonseca, M. A. Castro

The Journal of Chemical Physics, v. 144, n. 23, 234511

Sobre a conexão entre alguns modelos físicos não-lineares

D. X. Andrade, P. H. R. Anjos, P. E. G. Assis

Revista Brasileira de Ensino de Física, v. 39, n. 1

Second hyperpolarizability of the calcium-doped lithium salt of pyridazine Li–H3C4N2 ⋯ Ca

Suélio Marques, Marcos A. Castro, Salviano A. Leão, Tertius L. Fonseca

Chemical Physics Letters, v. 659, 76-79

Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids

Guillaume Chevrot, Eudes Eterno Fileti, Vitaly V. Chaban

Journal of Molecular Modeling, v. 22, n. 11, 258

Potential energy surface of excited semiconductors: Graphene quantum dot and BODIPY

Guilherme Colherinhas, Eudes Eterno Fileti, Vitaly V. Chaban

Chemical Physics, v. 474, 1-6

Peculiar Aqueous Solubility Trend in Cucurbiturils Unraveled by Atomistic Simulations

Thaciana Malaspina, Eudes Fileti, Vitaly V. Chaban

The Journal of Physical Chemistry B, v. 120, n. 30, 7511-7516

Modulation instability in a nonlinear oppositely directed coupler with saturable nonlinearities and higher-order effects

Erivelton O. Alves, Wesley B. Cardoso, Ardiley T. Avelar

Journal of the Optical Society of America B, v. 33, n. 6, 1134

Ionization of cucurbiturils as a pathway to more stable host–guest complexes

Vitaly V. Chaban, Eudes Eterno Fileti, Thaciana Malaspina

Computational and Theoretical Chemistry, v. 1083, 7-11

Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

Iuliia V. Voroshylova, Filipe Teixeira, Renata Costa, Carlos M. Pereira, M. Natália D. S. Cordeiro

Physical Chemistry Chemical Physics, v. 18, n. 4, 2617-2628

Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

Elisabete S. C. Ferreira, Iuliia V. Voroshylova, Carlos M. Pereira, M. Natália D. S. Cordeiro

The Journal of Physical Chemistry B, v. 120, n. 38, 10124-10137

Hydration effects on the electronic properties of eumelanin building blocks

Leonardo Bruno Assis Oliveira, Tertius L. Fonseca, Benedito J. Costa Cabral, Kaline Coutinho, Sylvio Canuto

The Journal of Chemical Physics, v. 145, n. 8, 084501

GIAO⿿DFT isotropic magnetic shielding constants and spin⿿spin coupling of tartaric acid in water solution

Bruna Fideles, Leonardo B.A. Oliveira, Guilherme Colherinhas

Chemical Physics Letters, v. 644, 205-211

Free energy of solvation of carbon nanotubes in pyridinium-based ionic liquids

Vitaly V. Chaban, Eudes Eterno Fileti

Physical Chemistry Chemical Physics, v. 18, n. 30, 20357-20362

Fractal scattering of Gaussian solitons in directional couplers with logarithmic nonlinearities

Rafael M.P. Teixeira, Wesley B. Cardoso

Physics Letters A, v. 380, n. 35, 2738-2749

Elucidating the structure of merocyanine dyes with the ASEC-FEG method. Phenol blue in solution

Leandro R. Franco, Idney Brandão, Tertius L. Fonseca, Herbert C. Georg

The Journal of Chemical Physics, v. 145, n. 19, 194301

Dynamics of nonclassical correlations via local quantum uncertainty for atom and field interacting into a lossy cavity QED

J.S. Sales, W.B. Cardoso, A.T. Avelar, N.G. de Almeida

Physica A: Statistical Mechanics and its Applications, v. 443, 399-405

Does “cooling by heating” protect quantum correlations?

C. J. Villas-Boas, W. B. Cardoso, A. T. Avelar, A. Xuereb, N. G. de Almeida

Quantum Information Processing, v. 15, n. 5, 2021-2032

Atomically precise understanding of nanofluids: nanodiamonds and carbon nanotubes in ionic liquids

Vitaly V. Chaban, Eudes Eterno Fileti

Physical Chemistry Chemical Physics, v. 18, n. 38, 26865-26872

Anderson localization in the quintic nonlinear Schrödinger equation

Wesley B. Cardoso, Salviano A. Leão, Ardiley T. Avelar

Optical and Quantum Electronics, v. 48, n. 8, 388

Vibrational corrections to the second hyperpolarizabilities of Al n P n clusters

Luan Feitoza, Orlando Silveira, Marcos A. Castro, Salviano A. Leão, Tertius L. Fonseca

The Journal of Chemical Physics, v. 143, n. 22, 224302

The force field for imidazolium-based ionic liquids: Novel anions with polar residues

Eudes Eterno Fileti, Vitaly V. Chaban

Chemical Physics Letters, v. 633, 132-138

The Band Gap of Graphene Is Efficiently Tuned by Monovalent Ions

Guilherme Colherinhas, Eudes Eterno Fileti, Vitaly V. Chaban

The Journal of Physical Chemistry Letters, v. 6, n. 2, 302-307

Systematic Refinement of Canongia Lopes–Pádua Force Field for Pyrrolidinium-Based Ionic Liquids

Vitaly V. Chaban, Iuliia V. Voroshylova

The Journal of Physical Chemistry B, v. 119, n. 20, 6242-6249

Strong electronic polarization of the C 60 fullerene by imidazolium-based ionic liquids: accurate insights from Born–Oppenheimer molecular dynamic simulations

Vitaly V. Chaban, Eudes Eterno Fileti

Physical Chemistry Chemical Physics, v. 17, n. 24, 15739-15745

Spectroscopic properties of vitamin E models in solution

L.B.A. Oliveira, G. Colherinhas, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 628, 49-53

Self‐Assembled Peptide–Polyfluorene Nanocomposites for Biodegradable Organic Electronics

Soma Khanra, Thiago Cipriano, Thomas Lam, Tommi A. White, Eudes E. Fileti, Wendel A. Alves, Suchismita Guha

Advanced Materials Interfaces, v. 2, n. 14, 1500265

Second hyperpolarizabilities of the lithium salt of pyridazine Li–H3C4N2 and lithium salt electride Li–H3C4N2⋯Na2

Orlando Silveira, Marcos A. Castro, Salviano A. Leão, Tertius L. Fonseca

Chemical Physics Letters, v. 633, 241-246

Polypeptide A9K at nanoscale carbon: a simulation study

Vitaly V. Chaban, Andre Arruda, Eudes Eterno Fileti

Physical Chemistry Chemical Physics, v. 17, n. 39, 26386-26393

Polarization effects on the electric properties of urea and thiourea molecules in solid phase

O. L. Santos, T. L. Fonseca, J. R. Sabino, H. C. Georg, M. A. Castro

The Journal of Chemical Physics, v. 143, n. 23, 234503

Mixtures of amino-acid based ionic liquids and water

Vitaly V. Chaban, Eudes Eterno Fileti

Journal of Molecular Modeling, v. 21, n. 9, 236

Ionic Clusters vs Shear Viscosity in Aqueous Amino Acid Ionic Liquids

Vitaly V. Chaban, Eudes Eterno Fileti

The Journal of Physical Chemistry B, v. 119, n. 9, 3824-3828

Graphene exfoliation in ionic liquids: unified methodology

Vitaly V. Chaban, Eudes Eterno Fileti

RSC Advances, v. 5, n. 99, 81229-81234

Enhanced stability of the model mini‐protein in amino acid ionic liquids and their aqueous solutions

Guillaume Chevrot, Eudes Eterno Fileti, Vitaly V. Chaban

Journal of Computational Chemistry, v. 36, n. 27, 2044-2051

Dynamics of the soliton-sound interaction in the quasi-one-dimensional Munoz-Mateo–Delgado equation

Hugo L C Couto, Wesley B Cardoso

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 48, n. 2, 025301

Conductivity and association of imidazolium and pyridinium based ionic liquids in methanol

Iuliia V. Voroshylova, Sergei R. Smaga, Elena V. Lukinova, Vitaly V. Chaban, Oleg N. Kalugin

Journal of Molecular Liquids, v. 203, 7-15

Can inorganic salts tune electronic properties of graphene quantum dots?

Guilherme Colherinhas, Eudes Eterno Fileti, Vitaly V. Chaban

Physical Chemistry Chemical Physics, v. 17, n. 26, 17413-17420

Can Inorganic Salts Tune Electronic Properties of Graphene?

Colherinhas, Guilherme, Eterno Fileti, Eudes, V. Chaban, Vitaly

ArXiv

Buckybomb: Reactive Molecular Dynamics Simulation

Vitaly V. Chaban, Eudes Eterno Fileti, Oleg V. Prezhdo

The Journal of Physical Chemistry Letters, v. 6, n. 5, 913-917

Vibrational corrections to hyperpolarizabilities of the O3, SO2, N2O and CO2 molecules: A comparison between variational and perturbation methods

Emílio S. Naves, Marcos A. Castro, Tertius L. Fonseca

Chemical Physics Letters, v. 608, 130-135

The scaled-charge additive force field for amino acid based ionic liquids

Eudes Eterno Fileti, Vitaly V. Chaban

Chemical Physics Letters, v. 616-617, 205-211

The role of water and structure on the generation of reactive oxygen species in peptide/hypericin complexes

Márcia I. Souza, Emerson R. Silva, Ygor M. Jaques, Fabio F. Ferreira, Eudes E. Fileti, Wendel A. Alves

Journal of Peptide Science, v. 20, n. 7, 554-562

Structure and Supersaturation of Highly Concentrated Solutions of Buckyball in 1-Butyl-3-Methylimidazolium Tetrafluoroborate

Eudes Eterno Fileti, Vitaly V. Chaban

The Journal of Physical Chemistry B, v. 118, n. 26, 7376-7382

Solvent effects on the first hyperpolarizability of retinal derivatives

L.A. Junior, G. Colherinhas, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 598, 43-47

Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior

Vitaly V. Chaban, Cleiton Maciel, Eudes Eterno Fileti

The Journal of Physical Chemistry B, v. 118, n. 12, 3378-3384

Predicting the properties of a new class of host–guest complexes: C 60 fullerene and CB[9] cucurbituril

Eudes Fileti, Guilherme Colherinhas, Thaciana Malaspina

Phys. Chem. Chem. Phys., v. 16, n. 41, 22823-22829

Molecular Dynamics Study of Surfactant-Like Peptide Based Nanostructures

Guilherme Colherinhas, Eudes Fileti

The Journal of Physical Chemistry B, v. 118, n. 42, 12215-12222

Molecular Description of Surfactant-like Peptide Based Membranes

Guilherme Colherinhas, Eudes Fileti

The Journal of Physical Chemistry C, v. 118, n. 18, 9598-9603

Modulation of localized solutions for the Schrödinger equation with logarithm nonlinearity

L. Calaça, A.T. Avelar, D. Bazeia, W.B. Cardoso

Communications in Nonlinear Science and Numerical Simulation, v. 19, n. 9, 2928-2934

Localized modes in quasi-two-dimensional Bose-Einstein condensates with spin-orbit and Rabi couplings

Luca Salasnich, Wesley B. Cardoso, Boris A. Malomed

Physical Review A, v. 90, n. 3, 033629

Imidazolium Ionic Liquid Helps to Disperse Fullerenes in Water

Eudes Eterno Fileti, Vitaly V. Chaban

The Journal of Physical Chemistry Letters, v. 5, n. 11, 1795-1800

Exploding Nitromethane in Silico, in Real Time

Eudes Eterno Fileti, Vitaly V. Chaban, Oleg V. Prezhdo

The Journal of Physical Chemistry Letters, v. 5, n. 19, 3415-3420

Entanglement of Formation for Qubit-Qudit System Using Partition of Qudit System into a Set of Qubit System

Wen-Chao Qiang, W. B. Cardoso

International Journal of Theoretical Physics, v. 53, n. 6, 2024-2032

Electric properties of linear (LiCN) and (LiNC) aggregates: An ab initio study of the lithium bonding effects

I. Brandão, R. Rivelino, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 612, 84-88

Does the Like Dissolves Like Rule Hold for Fullerene and Ionic Liquids?

Vitaly V. Chaban, Cleiton Maciel, Eudes Eterno Fileti

Journal of Solution Chemistry, v. 43, n. 6, 1019-1031

Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties

Iuliia V. Voroshylova, Vitaly V. Chaban

The Journal of Physical Chemistry B, v. 118, n. 36, 10716-10724

Atomistic Description of Fullerene-Based Membranes

Eudes Eterno Fileti

The Journal of Physical Chemistry B, v. 118, n. 43, 12471-12477

Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Thaciana Malaspina, Leonardo M. Abreu, Tertius L. Fonseca, Eudes Fileti

Phys. Chem. Chem. Phys., v. 16, n. 33, 17863-17868

A proposal to implement a quantum delayed choice experiment assisted by cavity QED

N.G. de Almeida, A.T. Avelar, W.B. Cardoso

Physics Letters A, v. 378, n. 18-19, 1254-1257

A note on quantum teleportation without the Bell-state measurement in superconducting qubits

R M Gomes, W B Cardoso, A T Avelar, B Baseia

Physica Scripta, v. 89, n. 2, 025001

Vibrational corrections to the first hyperpolarizability of the lithium salt of pyridazine Li–H3C4N2

Orlando Silveira, Marcos A. Castro, Tertius L. Fonseca

The Journal of Chemical Physics, v. 138, n. 7, 074312

Structural and Photophysical Properties of Peptide Micro/Nanotubes Functionalized with Hypericin

Márcia I. Souza, Ygor M. Jaques, Gislaine P. de Andrade, Anderson O. Ribeiro, Emerson R. da Silva, Eudes E. Fileti, Érick de Souza Ávilla, Maurício V. B. Pinheiro, Klaus Krambrock, Wendel A. Alves

The Journal of Physical Chemistry B, v. 117, n. 9, 2605-2614

Molecular interactions between fullerene C60 and ionic liquids

Cleiton Maciel, Eudes Eterno Fileti

Chemical Physics Letters, v. 568-569, 75-79

Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents

G. Colherinhas, T. L. Fonseca, M. A. Castro, K. Coutinho, S. Canuto

The Journal of Chemical Physics, v. 139, n. 9, 094502

Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative

Y. Dwivedi, L. de Boni, P.J. Gonçalves, L.M. Mairink, R. Menegatti, T.L. Fonseca, S.C. Zilio

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 105, 483-487

Conductometric study of binary systems based on ionic liquids and acetonitrile in a wide concentration range

Oleg N. Kalugin, Iuliia V. Voroshylova, Anastasiia V. Riabchunova, Elena V. Lukinova, Vitaly V. Chaban

Electrochimica Acta, v. 105, 188-199

Bright solitons from the nonpolynomial Schrödinger equation with inhomogeneous defocusing nonlinearities

W. B. Cardoso, J. Zeng, A. T. Avelar, D. Bazeia, B. A. Malomed

Physical Review E, v. 88, n. 2, 025201

An ab initio study of electric properties of linear (HCN) and (HNC) aggregates in gas phase

I. Brandão, R. Rivelino, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 580, 9-13

Ab initio study of weakly bound halogen complexes: RX⋯PH3

Herbert C. Georg, Eudes E. Fileti, Thaciana Malaspina

Journal of Molecular Modeling, v. 19, n. 1, 329-336

Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

Cleiton Maciel, Thaciana Malaspina, Eudes E. Fileti

The Journal of Physical Chemistry B, v. 116, n. 45, 13467-13471

Modulation of localized solutions in a system of two coupled nonlinear Schrödinger equations

W. B. Cardoso, A. T. Avelar, D. Bazeia

Physical Review E, v. 86, n. 2, 027601

Electron correlation effects on the electric properties of fluorinated polyacetylene

L. M. Abreu, T. L. Fonseca, M. A. Castro

The Journal of Chemical Physics, v. 136, n. 23, 234311

Dynamic (hyper)polarizabilities of the sulphur dioxide molecule: Coupled cluster calculations including vibrational corrections

Emílio S. Naves, Marcos A. Castro, Tertius L. Fonseca

The Journal of Chemical Physics, v. 136, n. 1, 014303

Cooling by heating in the quantum optics domain

D. Z. Rossatto, A. R. de Almeida, T. Werlang, C. J. Villas-Boas, N. G. de Almeida

Physical Review A, v. 86, n. 3, 035802

Controlled teleportation via photonic Faraday rotations in low-Q cavities

W. P. Bastos, W. B. Cardoso, A. T. Avelar, N. G. de Almeida, B. Baseia

Quantum Information Processing, v. 11, n. 6, 1867-1881

Anderson localization of matter waves in chaotic potentials

W.B. Cardoso, A.T. Avelar, D. Bazeia

Nonlinear Analysis: Real World Applications, v. 13, n. 2, 755-763

Acetonitrile Boosts Conductivity of Imidazolium Ionic Liquids

Vitaly V. Chaban, Iuliia V. Voroshylova, Oleg N. Kalugin, Oleg V. Prezhdo

The Journal of Physical Chemistry B, v. 116, n. 26, 7719-7727

A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

György Hantal, Iuliia Voroshylova, M. Natália D. S. Cordeiro, Miguel Jorge

Physical Chemistry Chemical Physics, v. 14, n. 15, 5200

A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water

Rodrigo M. Gester, Herbert C. Georg, Tertius L. Fonseca, Patricio F. Provasi, Sylvio Canuto

Theoretical Chemistry Accounts, v. 131, n. 5, 1220

Theoretical analysis of the hydration of C60 in normal and supercritical conditions

Guilherme Colherinhas, Tertius L. Fonseca, Eudes E. Fileti

Carbon, v. 49, n. 1, 187-192

The Phenomenological Account for Electronic Polarization in Ionic Liquid

Vitaly Chaban, Iuliia V. Voroshylova, Oleg Kalugin

ECS Transactions, v. 33, n. 28, 43-55

Teleportation of entangled states without Bell-state measurement via a two-photon process

A.D. dSouza, W.B. Cardoso, A.T. Avelar, B. Baseia

Optics Communications, v. 284, n. 4, 1086-1089

Splitting of quantum information in travelling wave fields using only linear optical elements

W B Cardoso, N G de Almeida, A T Avelar, B Baseia

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 44, n. 4, 045501

One-dimensional reduction of the three-dimenstional Gross-Pitaevskii equation with two- and three-body interactions

W. B. Cardoso, A. T. Avelar, D. Bazeia

Physical Review E, v. 83, n. 3, 036604

Molecular dynamics simulation of liquid trimethylphosphine

Luciano T. Costa, Thaciana Malaspina, Eudes E. Fileti, Mauro C. C. Ribeiro

The Journal of Chemical Physics, v. 135, n. 6, 064506

Marcoscopic properties and microscopic structure of binary systems based on ionic liquids and acetonitrile

Kalugin, Oleg N., Iuliia V. Voroshylova, Riabchunova, Anastasiia V., Lukinova, Elena V., Chaban, Vitaly V.

Voprosy Khimii i Khimicheskoi Tekhnologii (Issues of Chemistry and Chemical Technology)

Isomerization effects on chemical shifts and spin‐spin coupling constants of polyacetylene chains: A GIAO‐DFT study

G. Colherinhas, T. L. Fonseca, H. C. Georg, M. A. Castro

International Journal of Quantum Chemistry, v. 111, n. 7-8, 1616-1625

Influence of pH and Pyrenyl on the Structural and Morphological Control of Peptide Nanotubes

Tatiana D. Martins, Márcia I. de Souza, Bruno B. Cunha, Pedro M. Takahashi, Fabio F. Ferreira, José A. Souza, Eudes E. Fileti, Wendel A. Alves

The Journal of Physical Chemistry C, v. 115, n. 16, 7906-7913

Gas‐phase acylium ion transfer reactions mediated by a proton shuttle mechanism

Eudes E. Fileti, Anselmo E. De Oliveira, Nelson H. Morgon, José M. Riveros

International Journal of Quantum Chemistry, v. 111, n. 7-8, 1596-1606

Effect of solute flexibility and polarization on the solvatochromic shift of a brominated merocyanine dye in water: A sequential MD/QM study

Thaciana Malaspina, Eudes Eterno Fileti, Erick Leite Bastos

International Journal of Quantum Chemistry, v. 111, n. 7-8, 1607-1615

Dynamic (hyper)polarizabilities of the ozone molecule: Coupled cluster calculations including vibrational corrections

Emílio S. Naves, Marcos A. Castro, Tertius L. Fonseca

The Journal of Chemical Physics, v. 134, n. 5, 054315

Assessing the solvation mechanism of C60(OH)24 in aqueous solution

Cleiton Maciel, Eudes E. Fileti, Roberto Rivelino

Chemical Physics Letters, v. 507, n. 4-6, 244-247

Alternative scheme to generate a supersinglet state of three-level atoms

W.-C. Qiang, W.B. Cardoso, A.T. Avelar, B. Baseia

Physics Letters A, v. 375, n. 3, 443-447

A sequential MC/TD-DFT study of the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals

Leonardo B.A. Oliveira, Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

Chemical Physics Letters, v. 514, n. 4-6, 251-256

A note on entanglement swapping of atomic states through the photonic Faraday rotation

W. P. Bastos, W. B. Cardoso, A. T. Avelar, B. Baseia

Quantum Information Processing, v. 10, n. 3, 395-404

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

Vitaly V. Chaban, Iuliia V. Voroshylova, Oleg N. Kalugin

Physical Chemistry Chemical Physics, v. 13, n. 17, 7910

13C chemical shifts of polyacetylene chains with charged conformational defects: A GIAO–DFT study

G. Colherinhas, T.L. Fonseca, M.A. Castro

Chemical Physics Letters, v. 503, n. 4-6, 191-196

The entropy of entangled three-level atoms interacting with entangled cavity fields: Entanglement swapping

Wen-Chao Qiang, W.B. Cardoso, Xin-Hui Zhang

Physica A: Statistical Mechanics and its Applications, v. 389, n. 21, 5109-5115

Solitons of two-component Bose–Einstein condensates modulated in space and time

W.B. Cardoso, A.T. Avelar, D. Bazeia, M.S. Hussein

Physics Letters A, v. 374, n. 23, 2356-2360

Nonlinear Schrödinger equation with chaotic, random, and nonperiodic nonlinearity

W.B. Cardoso, S.A. Leão, A.T. Avelar, D. Bazeia, M.S. Hussein

Physics Letters A, v. 374, n. 45, 4594-4598

Modulation of breathers in the three-dimensional nonlinear Gross-Pitaevskii equation

A. T. Avelar, D. Bazeia, W. B. Cardoso

Physical Review E, v. 82, n. 5, 057601

Modulation of breathers in cigar-shaped Bose–Einstein condensates

W.B. Cardoso, A.T. Avelar, D. Bazeia

Physics Letters A, v. 374, n. 26, 2640-2645

Liquid separation by a graphene membrane

E. E. Fileti, G. M. Dalpian, R. Rivelino

Journal of Applied Physics, v. 108, n. 11, 113527

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

Adriano S. Dutra, Marcos A. Castro, Tertius L. Fonseca, Eudes E. Fileti, Sylvio Canuto

The Journal of Chemical Physics, v. 132, n. 3, 034307

Hydrogen bond interactions between acetone and supercritical water

Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

Physical Chemistry Chemical Physics, v. 12, n. 25, 6660

Generation of two-photon EPR and W states

W B Cardoso, W C Qiang, A T Avelar, B Baseia

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 43, n. 15, 155502

Entanglement swapping in the two-photon Jaynes–Cummings model

A D dSouza, W B Cardoso, A T Avelar, B Baseia

Physica Scripta, v. 82, n. 1, 019801-019801

Entanglement swapping in the two-photon Jaynes-Cummings model (vol 80, 065009, 2009)

dSouza, A. D., Cardoso, W. B., Avelar, A. T., Baseia, B.

PHYSICA SCRIPTA

Conductivity and association of imidazolium and piridinium ionic liquids in acetonitrile

Iuliia V. Voroshylova, Dakhova, K. O., Chaban, Vitaly V., Kalugin, Oleg N.

Kharkov University Bulletin Chemical Series

Bright and dark solitons in a periodically attractive and expulsive potential with nonlinearities modulated in space and time

W.B. Cardoso, A.T. Avelar, D. Bazeia

Nonlinear Analysis: Real World Applications, v. 11, n. 5, 4269-4274

A theoretical investigation of electric properties of L -arginine phosphate monohydrate including environment polarization effects

T. L. Fonseca, J. R. Sabino, M. A. Castro, H. C. Georg

The Journal of Chemical Physics, v. 133, n. 14, 144103

The 13C NMR properties of low hydroxylated fullerenes with density functional theory

Eudes E. Fileti, Roberto Rivelino

Chemical Physics Letters, v. 467, n. 4-6, 339-343

Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

Roberto Rivelino, Thaciana Malaspina, Eudes E. Fileti

Physical Review A, v. 79, n. 1, 013201

Solitons with cubic and quintic nonlinearities modulated in space and time

A. T. Avelar, D. Bazeia, W. B. Cardoso

Physical Review E, v. 79, n. 2, 025602

Polarization and Spectral Shift of Benzophenone in Supercritical Water

T. L. Fonseca, H. C. Georg, K. Coutinho, S. Canuto

The Journal of Physical Chemistry A, v. 113, n. 17, 5112-5118

Partial teleportation of entangled atomic states

W.B. Cardoso, N.G. de Almeida

Physics Letters A, v. 373, n. 2, 201-205

Note on the Free Energy of Transfer of Fullerene C 60 Simulated by Using Classical Potentials

Cleiton Maciel, Eudes E. Fileti, Roberto Rivelino

The Journal of Physical Chemistry B, v. 113, n. 20, 7045-7048

Lump-like structures in scalar-field models in dimensions

A.T. Avelar, D. Bazeia, W.B. Cardoso, L. Losano

Physics Letters A, v. 374, n. 2, 222-227

Entanglement swapping in the two-photon Jaynes–Cummings model

A D dSouza, W B Cardoso, A T Avelar, B Baseia

Physica Scripta, v. 80, n. 6, 065009

Entanglement sudden death via two-photon processes in cavity QED

W B Cardoso, A T Avelar, B Baseia, N G de Almeida

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 42, n. 19, 195507

Dipole polarizability and Rayleigh light scattering by the hydrated electron

Tertius L. Fonseca, Marcos A. Castro, Benedito J.C. Cabral, Kaline Coutinho, Sylvio Canuto

Chemical Physics Letters, v. 481, n. 1-3, 73-77

Controlled partial teleportation of entangled states

W B Cardoso, N G de Almeida

Physica Scripta, v. 80, n. 4, 045001

Comment on ‘Approximate and Conditional Teleportation of an Unknown Atomic State Without Bell-State Measurement with Two-Photon Interaction’

A.D dSouza, W.B Cardoso, A.T Avelar, B Baseia

Communications in Theoretical Physics, v. 52, n. 1, 41-44

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability

Thaciana Malaspina, Luciano T. Costa, Eudes E. Fileti

International Journal of Quantum Chemistry, v. 109, n. 2, 250-258

A note on approximate teleportation of an unknown atomic state in the two-photon Jaynes–Cummings model

A.D. dSouza, W.B. Cardoso, A.T. Avelar, B. Baseia

Physica A: Statistical Mechanics and its Applications, v. 388, n. 7, 1331-1336

A Note on Teleportation of an Arbitrary Two-Particle State Without Bell-State Measurement in Cavity QED

A.D dSouza, W.B Cardoso, A.T Avelar, B Baseia

Communications in Theoretical Physics, v. 52, n. 2, 241-243

Vibrational effects on the dynamic electric properties of hydrogen peroxide

Emílio Santiago, Marcos A. Castro, Tertius L. Fonseca, Prasanta K. Mukherjee

The Journal of Chemical Physics, v. 128, n. 6, 064310

Truncated States Obtained by Iteration

W. B Cardoso, N. G. de Almeida

Chinese Physics Letters, v. 25, n. 2, 517-520

Total teleportation of zero- and one-photon entangled states in running waves

W. B Cardoso, A. T Avelar, B Baseia, N. G. de Almeida

Chinese Physics B, v. 17, n. 1, 60-63

Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide

T.L. Fonseca, H.C.B. de Oliveira, M.A. Castro

Chemical Physics Letters, v. 457, n. 1-3, 119-123

The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

The Journal of Chemical Physics, v. 129, n. 3, 034502

Teleportation of GHZ-States in QED-Cavities without the Explicit Bell-State Measurement

W. B. Cardoso

International Journal of Theoretical Physics, v. 47, n. 4, 977-982

Teleportation of Entangled States through Divorce of Entangled Pair Mediated by a Weak Coherent Field in a High- Q Cavity

W. B Cardoso, N. G. de Almeida

Chinese Physics Letters, v. 25, n. 7, 2488-2491

Polarization and solvatochromic shift of ortho-betaine in water

Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

Chemical Physics, v. 349, n. 1-3, 109-114

PHYS 502-The important role of proton shuttle in model gas-phase ionic reactions

Riveros, Jose M., Fileti, Eudes E., Fileti, Thaciana V. M.

Abstracts of Papers of the American Chemical Society

Ionic liquids based on 1-alkyl-3-methyl-imidazolium as agent for electrochemical devices

Iuliia V. Voroshylova, Kalugin, Oleg N., Artemkina, I. M., Shcherbakov, V.V., Pleshkova, N. V., Seddon, K. R.

Chernivtsi University Bulletin. Chemistry

Ground-state energy of a classical artificial molecule

L. Cândido, T. L. Fonseca, J. N. Teixeira Rabelo, G. -Q. Hai

The European Physical Journal B, v. 64, n. 1, 81-86

Generation of a 4-qubit cluster of entangled coherent states in bimodal QED cavities

E M Becerra-Castro, W B Cardoso, A T Avelar, B Baseia

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 41, n. 8, 085505

Generation of W atomic states assisted by cavities

E M Becerra-Castro, W B Cardoso, A T Avelar, B Baseia

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 41, n. 21, 215505

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

Eudes E Fileti, Roberto Rivelino, F de Brito Mota, Thaciana Malaspina

Nanotechnology, v. 19, n. 36, 365703

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

E E Fileti, R Rivelino, F de Brito Mota, T Malaspina

Nanotechnology, v. 19, n. 50, 509801-289801

Calculations of vibrational frequencies, Raman activities and degrees of depolarization for complexes involving water, methanol and ethanol

Eudes E. Fileti, Marcos A. Castro, Sylvio Canuto

Chemical Physics Letters, v. 452, n. 1-3, 54-58

Association of some ionic liquids in acetonitrile by conductometric study

Artemkina, I. M., Iuliia V. Voroshylova, Pleshkova, N. V., Kalugin, Oleg N., Seddon, K. R., Shcherbakov, V.V.

Uspekhi Khimii i Khimicheskoi Tekhnologii (Progress in Chemistry and Chemical Technology)

Superposition of coherent states prepared in one mode of a dissipative bimodal cavity

Iara P de Queirós, W B Cardoso, N G de Almeida

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 40, n. 1, 21-27

Structure and UV−Vis Spectrum of C 60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

Thaciana Malaspina, Eudes E. Fileti, Roberto Rivelino

The Journal of Physical Chemistry B, v. 111, n. 41, 11935-11939

Static and dynamic first hyperpolarizabilities of azo-enaminone isomers

T.L. Fonseca, M.A. Castro, H.C.B. de Oliveira, S. Cunha

Chemical Physics Letters, v. 442, n. 4-6, 259-264

Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study

Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

The Journal of Chemical Physics, v. 126, n. 3, 034508

Isotropic and anisotropic NMR chemical shifts in liquid water: a sequential QM/MM study

Eudes E. Fileti, Herbert C. Georg, Kaline Coutinho, Sylvio Canuto

Journal of the Brazilian Chemical Society, v. 18, n. 1, 74-84

INTERACTION OF A TWO-LEVEL ATOM WITH A SQUEEZED DISPLACED NUMBER STATE

GUILHERME C. DE OLIVEIRA, CÉLIA M. A. DANTAS, JOSÉ S. SALES

International Journal of Modern Physics B, v. 21, n. 16, 2723-2733

Gas‐phase electrophilic addition promoted by CH 3 S +  CH 2 ions on aromatic systems

Eudes E. Fileti, Patrícia R. P. Moraes, Leonardo Domingues, José M. Riveros

Journal of Mass Spectrometry, v. 42, n. 10, 1310-1318

Comment on ‘Faithful teleportation of an unknown atomic state and a cavity field entangled state without Bell-state measurement’

W B Cardoso, A T Avelar, B Baseia

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 40, n. 5, 1089-1091

An efficient statistically converged average configuration for solvent effects

K. Coutinho, H.C. Georg, T.L. Fonseca, V. Ludwig, S. Canuto

Chemical Physics Letters, v. 437, n. 1-3, 148-152

Accuracy of a teleported trapped field state inside a single bimodal cavity

Iara P. de Queirós, Simone Souza, W. B. Cardoso, N. G. de Almeida

Physical Review A, v. 76, n. 3, 034101

Statistical properties of the truncated state with random coefficients

W.B. Cardoso, N.G. de Almeida

Physics Letters A, v. 356, n. 2, 104-109

SCATTERING OF ATOMS BY LIGHT: MEASURING THE QUANTUM STATE OF THE FIELD IN A CAVITY

GUILHERME C. DE OLIVEIRA, AGNALDO R. DE ALMEIDA, MARTA J. F. S. SOUZA, ARTHUR M. MORAES, CELIA M. A. DANTAS

International Journal of Modern Physics B, v. 20, n. 03, 325-339

NONLINEAR EVEN AND ODD DISPLACED NUMBER STATE

GUILHERME C. DE OLIVEIRA, AGAMENON L. DO VALE, CELIA M. A. DANTAS

Modern Physics Letters B, v. 20, n. 18, 1135-1146

Ab Initio Study of the Isomeric Equilibrium of the HCN···H 2 O and H 2 O···HCN Hydrogen-Bonded Clusters

T. Malaspina, E. E. Fileti, J. M. Riveros, S. Canuto

The Journal of Physical Chemistry A, v. 110, n. 34, 10303-10308

Teleportation of entangled states without Bell-state measurement

Wesley B. Cardoso, A. T. Avelar, B. Baseia, N. G. de Almeida

Physical Review A, v. 72, n. 4, 045802

Nonlinear displaced number states

Guilherme C. de Oliveira, Agnaldo R. de Almeida, Célia M.A. Dantas, Arthur M. Moraes

Physics Letters A, v. 339, n. 3-5, 275-282

MP2 static longitudinal (hyper)polarizabilities of polydifluoroacetylene

E.M. Torres, T.L. Fonseca, C.S. Esteves, O.A.V. Amaral, M.A. Castro

Chemical Physics Letters, v. 403, n. 4-6, 268-274

MP2 static first hyperpolarizability of azo-enaminone isomers

T.L. Fonseca, H.C.B. de Oliveira, O.A.V. Amaral, M.A. Castro

Chemical Physics Letters, v. 413, n. 4-6, 356-361

EVEN AND ODD DISPLACED NUMBER STATE

GUILHERME C. DE OLIVEIRA, PAULO S. MELO, CELIA M. A. DANTAS, ELIAS DE S. LEITE

Modern Physics Letters B, v. 19, n. 26, 1347-1360

Calculated infrared spectra of hydrogen‐bonded methanol–water, water–methanol, and methanol–methanol complexes

Eudes E. Fileti, Sylvio Canuto

International Journal of Quantum Chemistry, v. 104, n. 5, 808-815

Alternative proposal for the generation of the displaced number state

Guilherme C. de Oliveira, Agnaldo R. de Almeida, Iara P. de Queirós, Arthur M. Moraes, Célia M.A. Dantas

Physica A: Statistical Mechanics and its Applications, v. 351, n. 2-4, 251-259

Ab initio NMR study of the isomeric hydrogen‐bonded methanol–water complexes

Eudes E. Fileti, Sylvio Canuto

International Journal of Quantum Chemistry, v. 102, n. 5, 554-564

A comparative study of the vibrational corrections for the dynamic electric properties of the LiF molecule using numerical and perturbation methods

Renato Pessoa, Marcos A. Castro, Orlando A.V. Amaral, Tertius L. Fonseca

Chemical Physics Letters, v. 412, n. 1-3, 16-22

Vibrational contributions to the static polarizability and hyperpolarizability of the NaF and NaCl molecules

Ormezindo P Andrade, Adriano Aragão, Orlando A.V Amaral, Tertius L Fonseca, Marcos A Castro

Chemical Physics Letters, v. 392, n. 1-3, 270-275

Vibrational contributions to the dynamic electric properties of the NaF molecule

Renato Pessoa, Marcos A. Castro, Orlando A.V. Amaral, Tertius L. Fonseca

Chemical Physics, v. 306, n. 1-3, 281-286

Relative strength of hydrogen bond interaction in alcohol–water complexes

Eudes E. Fileti, Puspitapallab Chaudhuri, Sylvio Canuto

Chemical Physics Letters, v. 400, n. 4-6, 494-499

Is there a favorite isomer for hydrogen-bonded methanol in water?

Fileti, EE, Coutinho, K, Canuto, S

Advances in Quantum Chemistry

Hartree–Fock static longitudinal polarizabilities of fluorinated polyacetylene chains

C.S Esteves, T.L Fonseca, M.A Castro, O.A.V Amaral

Chemical Physics, v. 303, n. 3, 291-299

A sequential Monte Carlo/Quantum Mechanics study of the dipole polarizability of liquid benzene

Eudes E. Fileti, Sylvio Canuto

Journal of Computational Methods in Sciences and Engineering, v. 4, n. 4, 559-568

Theoretical study of the static first hyperpolarizability of azo-enaminone compounds

H. C. B. de Oliveira, T. L. Fonseca, M. A. Castro, O. A. V. Amaral, S. Cunha

The Journal of Chemical Physics, v. 119, n. 16, 8417-8423

Static polarizabilities of doubly charged polyacetylene oligomers: basis set and electron correlation effects

L.N. Oliveira, O.A.V. Amaral, M.A. Castro, T.L. Fonseca

Chemical Physics, v. 289, n. 2-3, 221-230

Rayleigh light scattering of hydrogen bonded clusters investigated by means of ab initio calculations

Eudes E Fileti, Roberto Rivelino, Sylvio Canuto

Journal of Physics B: Atomic, Molecular and Optical Physics, v. 36, n. 2, 399-408

Rayleigh and Raman light scattering in hydrogen-bonded acetonitrile?water

Eduardo Rissi, Eudes E. Fileti, Sylvio Canuto

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), v. 110, n. 6, 360-366

Electronic changes due to thermal disorder of hydrogen bonds in liquids: Pyridine in an aqueous environment

Eudes E. Fileti, Kaline Coutinho, Thaciana Malaspina, Sylvio Canuto

Physical Review E, v. 67, n. 6, 061504

Calculations of the static polarizability and hyperpolarizability of the LiF molecule including vibrational contributions

ORMEZINDO P. ANDRADE, ORLANDO A. V. AMARAL, TERTIUS L. FONSECA, MARCOS A. CASTRO

Molecular Physics, v. 100, n. 12, 1975-1979

Ab initio polarizabilities calculations of singly charged polyacetylene oligomers

Tertius L. Fonseca, Marcos A. Castro, Carlos Cunha, Orlando A.V. Amaral

Synthetic Metals, v. 123, n. 1, 11-15

Calculations of the polarizability and hyperpolarizability of the NaH molecule including vibrational corrections

Marcello F. Costa, Tertius L. Fonseca, Orlando A.V. Amaral, Marcos A. Castro

Physics Letters A, v. 263, n. 3, 186-192

Equilibrium configuration of magnetic trilayers

T. L. Fonseca, N. S. Almeida

Physical Review B, v. 57, n. 1, 76-79

Polarizabilities of defect-bearing polyenic chains

C.P. de Melo, T.L. Fonseca

Synthetic Metals, v. 85, n. 1-3, 1085-1086

Ab initio polarizabilities of polyenic chains with conformational defects

Celso P. de Melo, Tertius L. Fonseca

Chemical Physics Letters, v. 261, n. 1-2, 28-34

Alternative electrostatic potential formalism for the polarizabilities of long finite chains of conjugated polymers

T.L. Fonseca, C.P. de Melo, B. Kirtman

Synthetic Metals, v. 71, n. 1-3, 1695-1696

Polaritons in modified antiferromagnets

T. L. Fonseca, A. S. Carriço, N. S. Almeida

Physical Review B, v. 46, n. 18, 11626-11631