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Toward a numerically efficient description of bulk-solvated anionic states

The Journal of chemical physics, 2024-07, Vol.161 (3)

2024

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

The Journal of chemical physics, 2023-08, Vol.159 (7)

2023

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

The Journal of chemical physics, 2020-12, Vol.153 (24), p.244104-244104

2020

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

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174504-174504

2021

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12485-12495

2009

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

Scientific reports, 2019-06, Vol.9 (1), p.8622-14, Article 8622

2019

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

The Journal of chemical physics, 2007-01, Vol.126 (3), p.034507

2007

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Quantum mechanics meets scaling theory near the critical point

Theoretical chemistry accounts, 2020-04, Vol.139 (4), Article 80

2020

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

The Journal of chemical physics, 2015-01, Vol.142 (2), p.024504-024504

2015

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

The Journal of chemical physics, 2014-08, Vol.141 (5), p.051105-051105

2014

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New Insights on the Fluorescent Emission Spectra of Prodan and Laurdan

Journal of fluorescence, 2015-05, Vol.25 (3), p.621-629

2015

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Hydration effects on the electronic properties of eumelanin building blocks

The Journal of chemical physics, 2016-08, Vol.145 (8), p.084501-084501

2016

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

Physical chemistry chemical physics : PCCP, 2010-11, Vol.12 (42), p.1423-1433

2010

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

The Journal of chemical physics, 2011-10, Vol.135 (14), p.144103-144103-10

2011

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

ACS omega, 2024-10, Vol.9 (39), p.40583-40591

2024

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

Chemical physics letters, 2011-11, Vol.516 (4-6), p.250-253

2011

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

The Journal of chemical physics, 2002-07, Vol.117 (4), p.1692-1699

2002

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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

Chemical physics letters, 2011-10, Vol.514 (4-6), p.251-256

2011

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DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3472-3488

2020

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

The Journal of chemical physics, 2000-06, Vol.112 (22), p.9874-9880

2000

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Polarization and solvatochromic shift of ortho-betaine in water

Chemical physics, 2008-06, Vol.349 (1), p.109-114

2008

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A look at membrane curvature and remodeling with SuAVE — Surface Assessment Via grid Evaluation

Biophysical journal, 2022-02, Vol.121 (3), p.6a-6a

2022

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

Biophysical reviews, 2017-10, Vol.9 (5), p.729-745

2017

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Different structures give similar vibrational spectra: the case of OH- in aqueous solution

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064503-064503

2013

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

The Journal of chemical physics, 2008-01, Vol.128 (1), p.014506-014506

2008

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Toward a numerically efficient description of bulk-solvated anionic states

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

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

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

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

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

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

Quantum mechanics meets scaling theory near the critical point

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

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

New Insights on the Fluorescent Emission Spectra of Prodan and Laurdan

Hydration effects on the electronic properties of eumelanin building blocks

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

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

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

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

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

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

DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method

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

Polarization and solvatochromic shift of ortho-betaine in water

A look at membrane curvature and remodeling with SuAVE — Surface Assessment Via grid Evaluation

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

Different structures give similar vibrational spectra: the case of OH- in aqueous solution

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

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