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Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pKa Values of Thiols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (44), p.9498-9504

2019

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Biological control of S-nitrosothiol reactivity: potential role of sigma-hole interactions

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (12), p.6595-6605

2020

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Key Role of End-Capping Groups in Optoelectronic Properties of Poly‑p‑phenylene Cation Radicals

Journal of physical chemistry. C, 2014-09, Vol.118 (37), p.21400-21408

2014

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Toward reliable modeling of S-nitrosothiol chemistry: Structure and properties of methyl thionitrite (CH3SNO), an S-nitrosocysteine model

The Journal of chemical physics, 2017-07, Vol.147 (4), p.044305-044305

2017

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Protein Control of S‑Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures

The journal of physical chemistry. B, 2013-02, Vol.117 (6), p.1827-1837

2013

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Lewis Acid Coordination Redirects S‐Nitrosothiol Signaling Output

Angewandte Chemie International Edition, 2020-06, Vol.59 (27), p.10854-10858

International ed. in English, 2020

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Structure, Stability, and Substituent Effects in Aromatic S‑Nitrosothiols: The Crucial Effect of a Cascading Negative Hyperconjugation/Conjugation Interaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (42), p.9914-9924

2014

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Redox-Induced Molecular Actuators: The Case of Oxy-Alternate Bridged Cyclotetraveratrylene

Organic letters, 2019-10, Vol.21 (19), p.7987-7991

2019

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On the possible biological relevance of HSNO isomers: a computational investigation

Physical chemistry chemical physics : PCCP, 2014-05, Vol.16 (18), p.8476-8486

2014

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Genetic Algorithm Optimization of Point Charges in Force Field Development: Challenges and Insights

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-02, Vol.119 (8), p.1422-1434

2015

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Conformational switch in the crystal states of a calix[4]arene

CrystEngComm, 2021-03, Vol.23 (9), p.196-1911

2021

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Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning

The Journal of chemical physics, 2015-10, Vol.143 (13), p.134102-134102

2015

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Unprecedented External Electric Field Effects on S‑Nitrosothiols: Possible Mechanism of Biological Regulation?

The journal of physical chemistry letters, 2013-03, Vol.4 (6), p.1034-1038

2013

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Modeling of S‐Nitrosothiol–Thiol Reactions of Biological Significance: HNO Production by S‐Thiolation Requires a Proton Shuttle and Stabilization of Polar Intermediates

Chembiochem : a European journal of chemical biology, 2017-04, Vol.18 (8), p.726-738

2017

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An Electron‐Rich Calix[4]arene‐Based Receptor with Unprecedented Binding Affinity for Nitric Oxide

Chemistry : a European journal, 2018-11, Vol.24 (66), p.17439-17443

2018

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Quantized momentum eigenstates and thermodynamic properties of the Feinberg–Horodecki equation for the time-dependent Wei-Hua oscillator

Canadian journal of physics, 2023-06, Vol.101 (6), p.275-286

2023

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Exact Solutions of Schrödinger Equation, Thermodynamic Properties and Expectation values of Pseudoharmonic Oscillator in de Sitter and Anti de Sitter spacetime

International journal of theoretical physics, 2024-07, Vol.63 (7), Article 173

2024

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Thermal properties of 2D Schrödinger equation with new Morse interacting potential

The European physical journal. D, Atomic, molecular, and optical physics, 2022-11, Vol.76 (11), Article 208

2022

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Investigation of relative humidity-sensing performance of capacitive and resistive type sensor based on TDTBPPNi metalloporphyrin dielectric layer

Bulletin of materials science, 2021-06, Vol.44 (2), p.156, Article 156

2021

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Thermodynamic evaluation of Coshine Yukawa potential (CYP) for some diatomic molecule systems

European physical journal plus, 2023-04, Vol.138 (4), p.364, Article 364

2023

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Metallic-like bonding in plasma-born silicon nanocrystals for nanoscale bandgap engineering

Nanoscale, 2016-11, Vol.8 (42), p.18062-18069

2016

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A deeper insight into strain for the sila-bi[6]prismane (Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12

Journal of computational chemistry, 2015-10, Vol.36 (28), p.2089-2094

2015

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Photophysical characterization of triazole-substituted coumarin fluorophores

Dyes and pigments, 2009-08, Vol.82 (2), p.196-203

2009

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Kinetics and Mechanism of S-Nitrosothiol Acid-Catalyzed Hydrolysis: Sulfur Activation Promotes Facile NO+ Release

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3112-3126

2011

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Can a Dipole-Bound Electron Form a Pseudo-Atom? An Atoms-In-Molecules Study of the Hydrated Electron

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.13201-13209

2011

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Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pKa Values of Thiols

Biological control of S-nitrosothiol reactivity: potential role of sigma-hole interactions

Key Role of End-Capping Groups in Optoelectronic Properties of Poly‑p‑phenylene Cation Radicals

Toward reliable modeling of S-nitrosothiol chemistry: Structure and properties of methyl thionitrite (CH3SNO), an S-nitrosocysteine model

Protein Control of S‑Nitrosothiol Reactivity: Interplay of Antagonistic Resonance Structures

Lewis Acid Coordination Redirects S‐Nitrosothiol Signaling Output

Structure, Stability, and Substituent Effects in Aromatic S‑Nitrosothiols: The Crucial Effect of a Cascading Negative Hyperconjugation/Conjugation Interaction

Redox-Induced Molecular Actuators: The Case of Oxy-Alternate Bridged Cyclotetraveratrylene

On the possible biological relevance of HSNO isomers: a computational investigation

Genetic Algorithm Optimization of Point Charges in Force Field Development: Challenges and Insights

Conformational switch in the crystal states of a calix[4]arene

Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning

Unprecedented External Electric Field Effects on S‑Nitrosothiols: Possible Mechanism of Biological Regulation?

Modeling of S‐Nitrosothiol–Thiol Reactions of Biological Significance: HNO Production by S‐Thiolation Requires a Proton Shuttle and Stabilization of Polar Intermediates

An Electron‐Rich Calix[4]arene‐Based Receptor with Unprecedented Binding Affinity for Nitric Oxide

Quantized momentum eigenstates and thermodynamic properties of the Feinberg–Horodecki equation for the time-dependent Wei-Hua oscillator

Exact Solutions of Schrödinger Equation, Thermodynamic Properties and Expectation values of Pseudoharmonic Oscillator in de Sitter and Anti de Sitter spacetime

Thermal properties of 2D Schrödinger equation with new Morse interacting potential

Investigation of relative humidity-sensing performance of capacitive and resistive type sensor based on TDTBPPNi metalloporphyrin dielectric layer

Thermodynamic evaluation of Coshine Yukawa potential (CYP) for some diatomic molecule systems

Metallic-like bonding in plasma-born silicon nanocrystals for nanoscale bandgap engineering

A deeper insight into strain for the sila-bi[6]prismane (Si18H12) cluster with its endohedrally trapped silicon atom, Si19H12

Photophysical characterization of triazole-substituted coumarin fluorophores

Kinetics and Mechanism of S-Nitrosothiol Acid-Catalyzed Hydrolysis: Sulfur Activation Promotes Facile NO+ Release

Can a Dipole-Bound Electron Form a Pseudo-Atom? An Atoms-In-Molecules Study of the Hydrated Electron

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