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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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Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

The journal of physical chemistry. B, 2012-09, Vol.116 (36), p.11247-11254

2012

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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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Free-Energy Landscape of the SN2 Reaction CH3Br + Cl– → CH3Cl + Br– in Different Liquid Environments

The journal of physical chemistry. B, 2022-05, Vol.126 (20), p.3685-3692

2022

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Free-Energy Landscape of the S N 2 Reaction CH 3 Br + Cl - → CH 3 Cl + Br - in Different Liquid Environments

The journal of physical chemistry. B, 2022-05, Vol.126 (20), p.3685-3692

2022

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

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

2024

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NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (52), p.14936-14942

2009

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

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194301-194301

2016

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

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094501-094501

2021

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

The Journal of chemical physics, 2017-06, Vol.146 (22), p.224505-224505

2017

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Zwitterionization of glycine in water environment: Stabilization mechanism and NMR spectral signatures

The Journal of chemical physics, 2018-01, Vol.148 (2), p.024305-024305

2018

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

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (9), p.1388-1396

2009

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

Liquids, 2023-02, Vol.3 (1), p.159-167

2023

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (32), p.6239-6247

2014

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

Journal of molecular modeling, 2013, Vol.19 (1), p.329-336

2013

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

Chemical physics letters, 2022-06, Vol.796, p.139549, Article 139549

2022

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Combining ab initio multiconfigurational and Free Energy Gradient methods to study the π–π excited state structure and properties of uracil in water

Computational and theoretical chemistry, 2014-07, Vol.1040-1041, p.312-320

2014

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Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments

Journal of computational chemistry, 2010-07, Vol.31 (10), p.2046-2055

2010

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Assessing the structure and first hyperpolarizability of Li@BH in solution: a sequential QM/MM study using the ASEC-FEG method

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (3), p.17314-17324

2020

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

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (30), p.17314-17324

2020

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Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC–FEG method

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (30), p.17314-17324

2020

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

Chemical physics letters, 2006-09, Vol.429 (1), p.119-123

2006

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Free energy gradient for understanding the stability and properties of neutral and charged L-alanine molecule in water

Journal of molecular liquids, 2020-12, Vol.319, p.114109, Article 114109

2020

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

Theoretical chemistry accounts, 2014, Vol.133 (1), Article 1424

2014

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

Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

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

Free-Energy Landscape of the SN2 Reaction CH3Br + Cl– → CH3Cl + Br– in Different Liquid Environments

Free-Energy Landscape of the S N 2 Reaction CH 3 Br + Cl - → CH 3 Cl + Br - in Different Liquid Environments

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

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

NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method

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

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

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

Zwitterionization of glycine in water environment: Stabilization mechanism and NMR spectral signatures

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

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

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

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

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

Combining ab initio multiconfigurational and Free Energy Gradient methods to study the π–π excited state structure and properties of uracil in water

Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments

Assessing the structure and first hyperpolarizability of Li@BH in solution: a sequential QM/MM study using the ASEC-FEG method

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

Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC–FEG method

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

Free energy gradient for understanding the stability and properties of neutral and charged L-alanine molecule in water

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

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