List of works - Kaline Coutinho

A First-Principles Approach to the Dynamics and Electronic Properties of p-Nitroaniline in Water.

scientific article

A Monte Carlo-Quantum Mechanics Study of the Solvent-Induced Spectral Shift and the Specific Role of Hydrogen Bonds in the Conformational Equilibrium of Furfural in Water

scholarly article by Roberto Rivelino et al published November 2002 in Journal of Physical Chemistry

A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water

scientific article published on 17 July 2007

A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene

scholarly article by Kaline Coutinho et al published 8 June 2000 in Journal of Chemical Physics

A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride

A Monte Carlo–quantum mechanics study of the spectroscopic properties of molecules in solution

scholarly article by Kaline Coutinho et al published April 2001 in Computational and Theoretical Chemistry

A first principles approach to the electronic properties of liquid and supercritical CO2.

scientific article published in January 2015

A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study

A new interpretation of the absorption and the dual fluorescence of Prodan in solution

scientific article published on 01 December 2020

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

Ab initiocalculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

scholarly article by Thaciana Malaspina et al published 22 July 2002 in Journal of Chemical Physics

An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

scientific article published on 7 November 2017

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

An efficient statistically converged average configuration for solvent effects

An insightful approach for understanding solvatochromic reversal

Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water

scientific article published in September 2005

Behavior of the dielectric constant of Ar near the critical point

scientific article published on 11 March 2015

Binding and Flip as Initial Steps for BP-100 Antimicrobial Actions

scientific article published on 13 June 2019

Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol

article

CLUSTER CALCULATION OF THE ELECTRONIC STRUCTURE OF K3C60

Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment

Can larger dipoles solvate less? solute–solvent hydrogen bond and the differential solvation of phenol and phenoxy

article by Kaline Coutinho et al published December 2004 in Chemical Physics Letters

Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair

scientific article published in June 2004

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition

scientific article published on 15 January 2009

Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na2in liquid helium

article by Lucas Modesto-Costa et al published 25 April 2011 in Physical Review A

Communication: Transient anion states of phenol…(H₂O)n (n = 1, 2) complexes: search for microsolvation signatures.

scientific article published in August 2014

Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: Study of the optical and magnetic properties of diazines in water

scientific article published on 01 October 2011

Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation

scientific article published on 07 December 2018

Conformational stability of furfural in aqueous solution: the role of hydrogen bonding

Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment

article by Paula Jaramillo et al published 2010 in International Journal of Quantum Chemistry

Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition

article published in 2006

Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion

scientific article published on 01 June 2010

Different structures give similar vibrational spectra: The case of OH− in aqueous solution

scientific article published on 01 February 2013

Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O−H Bond in Solution

Dipole polarizability and Rayleigh light scattering by the hydrated electron

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

scientific article published in January 2009

Dynamical scaling in fragmentation

Dynamics of endo- vs. exo- complexation and electronic absorption of calix[4]arene-Ar 2

Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations.

scientific article

Electron collisions with the HCOOH... H2O complex

Electron collisions with the HCOOH⋯(H2O)n complexes (n = 1, 2) in liquid phase: The influence of microsolvation on the π* resonance of formic acid

scientific article published on 01 May 2013

Electronic Properties in Supercritical Fluids

Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment

scientific article published on 18 June 2003

Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

scholarly article by Roberto Rivelino et al published May 2005 in Chemical Physics Letters

Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments

Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments

scholarly article by Kaline Coutinho et al published February 2003 in Chemical Physics Letters

Electronic properties of a methane–water solution

Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach

scientific article published on 01 January 2008

Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach

Electronic spectroscopy of biomolecules in solution: fluorescein dianion in water

Excited state electronic polarization and reappraisal of the n←π∗ emission of acetone in water

Experimental and theoretical studies of emodin interacting with a lipid bilayer of DMPC.

scientific article published on 22 September 2017

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

scholarly article by Paula Jaramillo et al published November 2011 in Chemical Physics Letters

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

scientific article published on 11 August 2021

Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum

Free energy barrier for dissociation of the guanosine monophosphate anion in water

scholarly article in European Physical Journal D, vol. 70 no. 9, September 2016

From hydrogen bond to bulk: Solvation analysis of then-?* transition of formaldehyde in water

Hydration effects on the electronic properties of eumelanin building blocks

scientific article published in August 2016

Hydrogen bond interactions between acetone and supercritical water

scientific article published on 21 April 2010

Hydrophobic interaction and solvatochromic shift of benzene in water

Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution

Introduction

Ionization of chlorophyll-c2 in liquid methanol

Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water?

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

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

scientific article published on 01 September 2013

Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin 149 as revealed by atomistic molecular dynamics simulations

scientific article

Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions

scientific article published on 04 May 2021

Molecular dynamics investigations of PRODAN in a DLPC bilayer

article

Monte Carlo–Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water

scientific article published on 01 August 2014

New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents

scholarly article by Sylvio Roberto Accioly Canuto et al published 2002 in Advances in Quantum Chemistry

New insights on the fluorescent emission spectra of Prodan and Laurdan

scientific article published on 10 March 2015

One- and two-photon absorption of fluorescein dianion in water: a study using S-QM/MM methodology and ZINDO method

scientific article published on 15 April 2013

Optical characterization of Prodan aggregates in water medium

scientific article published on 11 June 2013

Partial and random lattice covering times in two dimensions

scientific article published in Physical Review Letters

Polarization and solvatochromic shift of ortho-betaine in water

Polarization and spectral shift of benzophenone in supercritical water

scientific article

Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2.

scientific article published on 17 June 2015

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

scientific article published on 01 January 2007

Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations

Quantum Chemistry with Thermodynamic Condition. A Journey into the Supercritical Region and Approaching the Critical Point

scholarly article by Marcelo Hidalgo Cardenuto et al published 2017 in Advances in Quantum Chemistry

Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study

scientific article published on 01 June 2006

Robust Scaling in Fragmentation from d = 1 to 5

Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects

article published in 1998

Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon

scholarly article published 2009

Sequential classical-quantum description of the absorption spectrum of the hydrated electron

scholarly article in Physical Review B, vol. 70 no. 21, December 2004

Simulation studies of self-replicating oligoribotides, with a proposal for the transition to a peptide-assisted stage

scientific article published in October 1993

Solute relaxation on the solvatochromism of ortho-betaine dyes. A sequential Monte Carlo/quantum mechanics study

scholarly article by Marcelo Zaldini Hernandes et al published 2004 in Physical Chemistry Chemical Physics

Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach

article published in 1997

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment

Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model

scientific article published on 01 April 2009

Solvent Effects on the Energetics of the Phenol O−H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile

Solvent effects in chemical processes. water-assisted proton transfer reaction of pterin in aqueous environment

scientific article published in November 2009

Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n←π* shift of formaldehyde in water

scholarly article by Kaline Coutinho & Sylvio Roberto Accioly Canuto published 22 November 2000 in Journal of Chemical Physics

Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization

scientific article published on 01 January 2007

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach

Solvent effects on the π* shape resonances of uracil

scientific article published on 01 February 2020

Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study

Spectroscopy of Atoms in Liquid Helium Environment: A Theoretical Perspective

Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach

scholarly article by Marcus V. A. Damasceno et al published 22 April 2012 in Theoretical Chemistry Accounts

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies

scientific article published on 20 September 2010

SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces

scientific article published on 23 September 2019

Synthesis, mechanism of formation, and molecular orbital calculations of arylamidoximes

The Dipole Polarizability of F− in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study

scholarly article by Sylvio Roberto Accioly Canuto et al published 2005 in Advances in Quantum Chemistry

The electronic spectrum of N-methylacetamide in aqueous solution: a sequential Monte Carlo/quantum mechanical study

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

scientific article published in July 2008

The relative stability of the two isomers of AlP3

The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water

scholarly article by Kaline Coutinho & Sylvio Roberto Accioly Canuto published August 2003 in Computational and Theoretical Chemistry

Theoretical description of the absorption spectra of solid and liquid benzene

Theoretical electronic spectra of 2-aminopurine in vapor and in water

Theoretical study of the NMR chemical shift of Xe in supercritical condition

scientific article published on 20 February 2018

Theoretical study of the absorption and nonradiative deactivation of 1-nitronaphthalene in the low-lying singlet and triplet excited states including methanol and ethanol solvent effects

scientific article published on 01 August 2012

Theoretical study of the hydrogen bond interaction between methylene blue and water and possible role on energy transfer for photodynamics

Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment

article by Rodrigo M. Gester et al published 29 November 2013 in Theoretical Chemistry Accounts

X-ray Photoelectron Fingerprints of High-Valence Ruthenium-Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment

scientific article published on 27 November 2019

List of works by Kaline Coutinho

A First-Principles Approach to the Dynamics and Electronic Properties of p-Nitroaniline in Water.

A Monte Carlo-Quantum Mechanics Study of the Solvent-Induced Spectral Shift and the Specific Role of Hydrogen Bonds in the Conformational Equilibrium of Furfural in Water

A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water

A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene

A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride

A Monte Carlo–quantum mechanics study of the spectroscopic properties of molecules in solution

A first principles approach to the electronic properties of liquid and supercritical CO2.

A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study

A new interpretation of the absorption and the dual fluorescence of Prodan in solution

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

Ab initiocalculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

An efficient statistically converged average configuration for solvent effects

An insightful approach for understanding solvatochromic reversal

Asequential Monte Carlo quantum mechanics study of the hydrogen-bond interaction and the solvatochromic shift of the n-pi* transition of acrolein in water

Behavior of the dielectric constant of Ar near the critical point

Binding and Flip as Initial Steps for BP-100 Antimicrobial Actions

Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol

CLUSTER CALCULATION OF THE ELECTRONIC STRUCTURE OF K3C60

Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment

Can larger dipoles solvate less? solute–solvent hydrogen bond and the differential solvation of phenol and phenoxy

Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition

Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na2in liquid helium

Communication: Transient anion states of phenol…(H₂O)n (n = 1, 2) complexes: search for microsolvation signatures.

Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: Study of the optical and magnetic properties of diazines in water

Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation

Conformational stability of furfural in aqueous solution: the role of hydrogen bonding

Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment

Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition

Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion

Different structures give similar vibrational spectra: The case of OH− in aqueous solution

Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O−H Bond in Solution

Dipole polarizability and Rayleigh light scattering by the hydrated electron

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

Dynamical scaling in fragmentation

Dynamics of endo- vs. exo- complexation and electronic absorption of calix[4]arene-Ar 2

Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations.

Electron collisions with the HCOOH... H2O complex

Electron collisions with the HCOOH⋯(H2O)n complexes (n = 1, 2) in liquid phase: The influence of microsolvation on the π* resonance of formic acid

Electronic Properties in Supercritical Fluids

Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment

Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments

Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments

Electronic properties of a methane–water solution

Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach

Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach

Electronic spectroscopy of biomolecules in solution: fluorescein dianion in water

Excited state electronic polarization and reappraisal of the n←π∗ emission of acetone in water

Experimental and theoretical studies of emodin interacting with a lipid bilayer of DMPC.

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum

Free energy barrier for dissociation of the guanosine monophosphate anion in water

From hydrogen bond to bulk: Solvation analysis of then-?* transition of formaldehyde in water

Hydration effects on the electronic properties of eumelanin building blocks

Hydrogen bond interactions between acetone and supercritical water

Hydrophobic interaction and solvatochromic shift of benzene in water

Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution

Introduction

Ionization of chlorophyll-c2 in liquid methanol

Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water?

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

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

Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin 149 as revealed by atomistic molecular dynamics simulations

Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions

Molecular dynamics investigations of PRODAN in a DLPC bilayer

Monte Carlo–Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water

New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents

New insights on the fluorescent emission spectra of Prodan and Laurdan

One- and two-photon absorption of fluorescein dianion in water: a study using S-QM/MM methodology and ZINDO method

Optical characterization of Prodan aggregates in water medium

Partial and random lattice covering times in two dimensions

Polarization and solvatochromic shift of ortho-betaine in water

Polarization and spectral shift of benzophenone in supercritical water

Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2.