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LC-BLYP Calculations of the Structures and Photophysical Properties of [1,3]Thiazolo[4,5‑b]pyrazine Derivatives in Cyclohexane and Methanol

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-12, Vol.123 (50), p.10685-10693

2019

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Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect

Journal of luminescence, 2015-11, Vol.167, p.132-139

2015

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Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition

Scientific reports, 2019-07, Vol.9 (1), p.10205-11, Article 10205

2019

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Modulation of Solid‐State Aggregation of Square‐Planar Pt(II) Based Emitters: Enabling Highly Efficient Deep‐Red/Near Infrared Electroluminescence

Advanced functional materials, 2020-06, Vol.30 (25), p.n/a

2020

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Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: theoretical insights

New journal of chemistry, 2017, Vol.41 (17), p.8761-8771

2017

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Mechanistic study of CO oxidation by N2O over Ag7Au6 cluster investigated by DFT methods

Applied catalysis. A, General, 2017-05, Vol.538, p.99-106

2017

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Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation

Journal of molecular graphics & modelling, 2019-06, Vol.89, p.122-130

2019

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Microporous, Self-Segregated, Graphenal Polymer Nanosheets Prepared by Dehydrogenative Condensation of Aza-PAHs Building Blocks in the Solid State

Chemistry of materials, 2017-05, Vol.29 (9), p.3971-3979

2017

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Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study

Journal of molecular liquids, 2019-01, Vol.274, p.140-147

2019

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A DFT study of volatile organic compounds adsorption on transition metal deposited graphene

Applied surface science, 2017-02, Vol.396, p.1712-1718

2017

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Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

RSC advances, 2017, Vol.7 (80), p.50899-50911

2017

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Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis

Scientific reports, 2019-01, Vol.9 (1), p.745-745, Article 745

2019

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Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations

International journal of quantum chemistry, 2020-05, Vol.120 (10), p.n/a

2020

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Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin

Beilstein journal of organic chemistry, 2015-12, Vol.11 (1), p.2763-2773

2015

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Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin

Molecules (Basel, Switzerland), 2021-02, Vol.26 (4), p.843

2021

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Role of Sn promoter in Ni/Al2O3 catalyst for the deoxygenation of stearic acid and coke formation: experimental and theoretical studies

Catalysis science & technology, 2019, Vol.9 (13), p.3361-3372

2019

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N‐Type Superconductivity in an Organic Mott Insulator Induced by Light‐Driven Electron‐Doping

Advanced materials (Weinheim), 2017-09, Vol.29 (33), p.n/a

2017

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A Disposable and Flexible Graphene Electrode Fabricated by Inkjet Printing of an Aqueous Surfactant-free Graphene Oxide Dispersion

Chemistry letters, 2015-06, Vol.44 (6), p.800-802

2015

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Computational screening of fatty acid synthase inhibitors against thioesterase domain

Journal of biomolecular structure & dynamics, 2018-11, Vol.36 (15), p.4114-4125

2018

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Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulations

Journal of molecular liquids, 2019-08, Vol.288, p.110965, Article 110965

2019

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The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

Physical chemistry chemical physics : PCCP, 2012-07, Vol.14 (25), p.9016-9025

2012

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Theoretical study of heteroatom and substituent effects on excited-state intramolecular proton transfers and electronic properties of amino-type hydrogen bonding molecules

Journal of luminescence, 2021-10, Vol.238, p.118260, Article 118260

2021

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Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (39), p.7324-7334

2017

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Screening of hepatitis C NS5B polymerase inhibitors containing benzothiadiazine core: a steered molecular dynamics

Journal of biomolecular structure & dynamics, 2017-06, Vol.35 (8), p.1743-1757

2017

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Theoretical Insights into Excited-State Intermolecular Proton Transfers of 2,7-Diazaindole in Water Using a Microsolvation Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (24), p.5314-5325

2021

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LC-BLYP Calculations of the Structures and Photophysical Properties of [1,3]Thiazolo[4,5‑b]pyrazine Derivatives in Cyclohexane and Methanol

Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect

Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition

Modulation of Solid‐State Aggregation of Square‐Planar Pt(II) Based Emitters: Enabling Highly Efficient Deep‐Red/Near Infrared Electroluminescence

Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: theoretical insights

Mechanistic study of CO oxidation by N2O over Ag7Au6 cluster investigated by DFT methods

Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation

Microporous, Self-Segregated, Graphenal Polymer Nanosheets Prepared by Dehydrogenative Condensation of Aza-PAHs Building Blocks in the Solid State

Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study

A DFT study of volatile organic compounds adsorption on transition metal deposited graphene

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis

Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations

Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin

Effect of Water Microsolvation on the Excited-State Proton Transfer of 3-Hydroxyflavone Enclosed in γ-Cyclodextrin

Role of Sn promoter in Ni/Al2O3 catalyst for the deoxygenation of stearic acid and coke formation: experimental and theoretical studies

N‐Type Superconductivity in an Organic Mott Insulator Induced by Light‐Driven Electron‐Doping

A Disposable and Flexible Graphene Electrode Fabricated by Inkjet Printing of an Aqueous Surfactant-free Graphene Oxide Dispersion

Computational screening of fatty acid synthase inhibitors against thioesterase domain

Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulations

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

Theoretical study of heteroatom and substituent effects on excited-state intramolecular proton transfers and electronic properties of amino-type hydrogen bonding molecules

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

Screening of hepatitis C NS5B polymerase inhibitors containing benzothiadiazine core: a steered molecular dynamics

Theoretical Insights into Excited-State Intermolecular Proton Transfers of 2,7-Diazaindole in Water Using a Microsolvation Approach

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