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[2+2] Cycloaddition or β-hydrogen elimination?-a DFT study of the reactions of propylene catalyzed by (PDI)Fe-metallacycle

New journal of chemistry, 2022-02, Vol.46 (9), p.452-456

2022

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Design of new visible light Pt photocatalyst based on the TDDFT study of properties of transition metal complexes

Applied organometallic chemistry, 2022-05, Vol.36 (5), p.n/a

2022

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A computational study into the origin of reactivity and selectivity of organocatalyzed [2 + 2] reactions between α,β‐unsaturated aldehydes and nitroolefins

Journal of physical organic chemistry, 2019-06, Vol.32 (6), p.n/a

2019

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Computational insight into the mechanisms of action and selectivity of Afraxis PAK inhibitors

Future medicinal chemistry, 2020-03, Vol.12 (5), p.367-385

2020

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Computational study on the drug resistance mechanism of HCV NS3 protease to BMS‐605339

Biotechnology and applied biochemistry, 2017-03, Vol.64 (2), p.153-164

2017

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Promising and efficient lignin degradation versatile strategy based on DFT calculations

iScience, 2022-02, Vol.25 (2), p.103755, Article 103755

2022

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Insight into the drug resistance mechanisms of GS-9669 caused by mutations of HCV NS5B polymerase via molecular simulation

Computational and structural biotechnology journal, 2021-01, Vol.19, p.2761-2774

2021

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The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

Journal of computational chemistry, 2012-02, Vol.33 (5), p.537-549

2012

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Photodissociation mechanisms of the CO22+ dication studied using multi-state multiconfiguration second-order perturbation theory

The Journal of chemical physics, 2013-11, Vol.139 (17)

2013

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Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes

Journal of organometallic chemistry, 2012-10, Vol.717, p.108-115

2012

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Isolated aromatic patches as a rule to select metallofullerene multiple adducts with high chemical stabilities

Carbon (New York), 2016-01, Vol.96, p.980-986

2016

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Energy transfer or electron transfer?—DFT study on the mechanism of [2+2] cycloadditions induced by visible light photocatalysts

Tetrahedron letters, 2018-04, Vol.59 (17), p.1651-1660

2018

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Insight into the origins of the reactivity and selectivity for the aminocatalytic [2+2] cycloaddition reaction

Tetrahedron, 2019-06, Vol.75 (25), p.3421-3431

2019

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Insight into the adsorption mechanisms of CH4, CO2, and H2O molecules on illite (001) surfaces: A first-principles study

Surfaces and interfaces, 2021-04, Vol.23, p.101039, Article 101039

2021

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Theoretical Studies on the Origins of the Regio‐ and Stereoselectivities of Nickel Catalyzed Intermolecular [2+2] Cycloaddition of Conjungated Enynes with Alkenes

ChemistrySelect (Weinheim), 2016-08, Vol.1 (13), p.3914-3923

2016

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A theoretical study on intermolecular [2+2] radical cation cycloaddition reactions and the competition between concerted and stepwise mechanisms

Computational and theoretical chemistry, 2016-02, Vol.1078, p.163-172

2016

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Divalent metals can reside on bonds in fullerenes

Dalton transactions : an international journal of inorganic chemistry, 2015-05, Vol.44 (20), p.9561-9568

2015

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Molecular modeling study on the drug resistance mechanism of NS5B polymerase to TMC647055

Biochemistry and cell biology, 2016-04, Vol.94 (2), p.147-158

2016

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Computational study on the drug resistance mechanism of HCV NS5B RNA-dependent RNA polymerase mutants V494I, V494A, M426A, and M423T to Filibuvir

Antiviral research, 2015-01, Vol.113, p.79-92

2015

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CASPT2 investigation of ethane dissociation and methyl recombination using canonical variational transition state theory

International journal of chemical kinetics, 2008-04, Vol.40 (4), p.161-173

2008

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DFT studies on the cascade rearrangement reactions of the cubylcarbinyl radical

Journal of physical organic chemistry, 2011-02, Vol.24 (2), p.147-154

2011

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A theoretical study on [2+2] cycloaddition reactions under visible light irradiation induced by energy transfer

Computational and theoretical chemistry, 2017-10, Vol.1117, p.47-54

2017

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Computational study on the molecular mechanisms of drug resistance of Narlaprevir due to V36M, R155K, V36M+R155K, T54A, and A156T mutations of HCV NS3/4A protease

Biochemistry and cell biology, 2014-10, Vol.92 (5), p.357-369

2014

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Electrochemical mechanisms of the reduction of N2 to NH3 catalyzed by TM anchored on Nvs-g-C3N4/graphene van der Waals heterostructure: Insights from a first-principles study

Molecular catalysis, 2023-08, Vol.547, p.113353, Article 113353

2023

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O-loss photodissociation of the OCS+ ion in the low-lying electronic states studied using multiconfiguration second-order perturbation theory

International journal of quantum chemistry, 2011-11, Vol.111 (14), p.3578-3587

2011

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[2+2] Cycloaddition or β-hydrogen elimination?-a DFT study of the reactions of propylene catalyzed by (PDI)Fe-metallacycle

Design of new visible light Pt photocatalyst based on the TDDFT study of properties of transition metal complexes

A computational study into the origin of reactivity and selectivity of organocatalyzed [2 + 2] reactions between α,β‐unsaturated aldehydes and nitroolefins

Computational insight into the mechanisms of action and selectivity of Afraxis PAK inhibitors

Computational study on the drug resistance mechanism of HCV NS3 protease to BMS‐605339

Promising and efficient lignin degradation versatile strategy based on DFT calculations

Insight into the drug resistance mechanisms of GS-9669 caused by mutations of HCV NS5B polymerase via molecular simulation

The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

Photodissociation mechanisms of the CO22+ dication studied using multi-state multiconfiguration second-order perturbation theory

Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes

Isolated aromatic patches as a rule to select metallofullerene multiple adducts with high chemical stabilities

Energy transfer or electron transfer?—DFT study on the mechanism of [2+2] cycloadditions induced by visible light photocatalysts

Insight into the origins of the reactivity and selectivity for the aminocatalytic [2+2] cycloaddition reaction

Insight into the adsorption mechanisms of CH4, CO2, and H2O molecules on illite (001) surfaces: A first-principles study

Theoretical Studies on the Origins of the Regio‐ and Stereoselectivities of Nickel Catalyzed Intermolecular [2+2] Cycloaddition of Conjungated Enynes with Alkenes

A theoretical study on intermolecular [2+2] radical cation cycloaddition reactions and the competition between concerted and stepwise mechanisms

Divalent metals can reside on bonds in fullerenes

Molecular modeling study on the drug resistance mechanism of NS5B polymerase to TMC647055

Computational study on the drug resistance mechanism of HCV NS5B RNA-dependent RNA polymerase mutants V494I, V494A, M426A, and M423T to Filibuvir

CASPT2 investigation of ethane dissociation and methyl recombination using canonical variational transition state theory

DFT studies on the cascade rearrangement reactions of the cubylcarbinyl radical

A theoretical study on [2+2] cycloaddition reactions under visible light irradiation induced by energy transfer

Computational study on the molecular mechanisms of drug resistance of Narlaprevir due to V36M, R155K, V36M+R155K, T54A, and A156T mutations of HCV NS3/4A protease

Electrochemical mechanisms of the reduction of N2 to NH3 catalyzed by TM anchored on Nvs-g-C3N4/graphene van der Waals heterostructure: Insights from a first-principles study

O-loss photodissociation of the OCS+ ion in the low-lying electronic states studied using multiconfiguration second-order perturbation theory

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