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The electronic structures of non-metal (N, S) doped cobalt phosphide catalysts and the catalytic mechanism for the hydrogen evolution reaction of ammonia borane: a theoretical study

New journal of chemistry, 2023-01, Vol.47 (4), p.1724-173

2023

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Structural characteristics of metal (Ni, Cu) doped cobalt phosphide catalysts and mechanism of catalytic hydrogen evolution of NH3BH3

International journal of quantum chemistry, 2023-05, Vol.123 (9), p.n/a

2023

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Theoretical investigations on the properties of graphene supported metal (Al, Zn, Fe) catalysts and the reaction mechanism of catalyzing water to hydrogen peroxide

International journal of quantum chemistry, 2022-09, Vol.122 (18), p.n/a

2022

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Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment

Journal of molecular modeling, 2023-05, Vol.29 (5), p.150-150, Article 150

2023

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Theoretical Study on the Degradation Mechanism of Sulfonamide Catalyzed by Titanium Dioxide

ChemistrySelect (Weinheim), 2022-11, Vol.7 (42), p.n/a

2022

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Investigation on the Mechanism for C-N Coupling of 3-Iodopyridine and Pyrazole Catalyzed by Cu(I)

International journal of chemical kinetics, 2016-01, Vol.48 (1), p.11-22

2016

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Metals (Al, Fe, Zn) doped in single walled carbon nanotubes for catalytic oxidation of H2O to H2O2: a theoretical investigation

New journal of chemistry, 2022-08, Vol.46 (33), p.15811-15819

2022

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Optically active mesogenic triphenylenedicarboxyimides: Effects of axially connected aromatic ring at the stereogenic center on liquid crystal and self-assembly properties

Dyes and pigments, 2022-03, Vol.199, p.110114, Article 110114

2022

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Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface

Computational and theoretical chemistry, 2019-02, Vol.1150, p.10-17

2019

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Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of N8H8

Journal of computational chemistry, 2011-09, Vol.32 (12), p.2555-2563

2011

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Triphenylene 2, 3-dicarboxylic imides as luminescent liquid crystals: Mesomorphism, optical and electronic properties

Dyes and pigments, 2017-04, Vol.139, p.87-96

2017

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Density Functional Theory Study on Interaction between Catechin and Thymine

Chinese journal of chemical physics, 2012-12, Vol.25 (6), p.642-648

2012

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Ligand effect on the CuI-catalyzed C–S coupling reaction: A density functional theoretical study

Computational and theoretical chemistry, 2014-06, Vol.1038, p.40-48

2014

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DFT Studies of Synthesis of (4R,5S,8as)-4,5,8a- Triphenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione

Asian journal of chemistry, 2016-02, Vol.28 (6), p.1244-1252

2016

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Heptasubstituted triphenylene 2,3-dicarboxylic esters discotic liquid crystals with three different types of peripheral substitution

Liquid crystals, 2017-09, Vol.44 (11), p.1653-1663

2017

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Theoretical study on the mechanism of reaction between 3-hydroxy-3-methyl-2-butanone and malononitrile catalyzed by magnesium ethoxide

International journal of chemical kinetics, 2009-04, Vol.41 (4), p.227-235

2009

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Theoretical Investigation on the Interactions of Isoamethyrins and AnO2+/2+ (An=U, Pu)

ChemistrySelect (Weinheim), 2017-09, Vol.2 (26), p.8008-8015

2017

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Theoretical Studies on Synthetic Mechanism of 7-Ethyl-2,2,5-trimethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-8-carbonitrile

Asian journal of chemistry, 2015, Vol.27 (5), p.1602-1606

2015

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Theoretical study on the mechanism of reaction between 3-hydroxy-3-methyl-2-butanone and malononitrile catalyzed by lithium ethoxide

Central European journal of chemistry, 2008-06, Vol.6 (2), p.304-309

2008

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Ethane Adsorption and Decomposition on Ni(111) Surface

Wuli huaxue xuebao, 2009, Vol.25 (9), p.1883-1889

2009

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Theoretical study of molecular interaction between tirapazamine enzymatic catalysis metabolites and water

International journal of quantum chemistry, 2007, Vol.107 (2), p.507-514

2007

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Adsorption of Methanol on the Pt-Mo(111)/C Surface

Wuli huaxue xuebao, 2008-11, Vol.24 (11), p.2013-2018

2008

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Theoretical studies on the reaction mechanism of CH2CH radical with HNCO

International journal of quantum chemistry, 2006-06, Vol.106 (7), p.1672-1682

2006

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Mechanism for the CuX-Catalyzed (X=I, Br) Intramolecular O -Arylation Reaction of N -( ortho -chlorophenyl)benzamide

Wuli huaxue xuebao, 2009, Vol.25 (10), p.2101-2106

2009

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Theoretical Study on the Mechanism of Synthesis of 2-(p-tolyl)-1H-benzo[d]imidazole

Asian journal of chemistry, 2014, Vol.26 (19), p.6387-6390

2014

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The electronic structures of non-metal (N, S) doped cobalt phosphide catalysts and the catalytic mechanism for the hydrogen evolution reaction of ammonia borane: a theoretical study

Structural characteristics of metal (Ni, Cu) doped cobalt phosphide catalysts and mechanism of catalytic hydrogen evolution of NH3BH3

Theoretical investigations on the properties of graphene supported metal (Al, Zn, Fe) catalysts and the reaction mechanism of catalyzing water to hydrogen peroxide

Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment

Theoretical Study on the Degradation Mechanism of Sulfonamide Catalyzed by Titanium Dioxide

Investigation on the Mechanism for C-N Coupling of 3-Iodopyridine and Pyrazole Catalyzed by Cu(I)

Metals (Al, Fe, Zn) doped in single walled carbon nanotubes for catalytic oxidation of H2O to H2O2: a theoretical investigation

Optically active mesogenic triphenylenedicarboxyimides: Effects of axially connected aromatic ring at the stereogenic center on liquid crystal and self-assembly properties

Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface

Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of N8H8

Triphenylene 2, 3-dicarboxylic imides as luminescent liquid crystals: Mesomorphism, optical and electronic properties

Density Functional Theory Study on Interaction between Catechin and Thymine

Ligand effect on the CuI-catalyzed C–S coupling reaction: A density functional theoretical study

DFT Studies of Synthesis of (4R,5S,8as)-4,5,8a- Triphenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione

Heptasubstituted triphenylene 2,3-dicarboxylic esters discotic liquid crystals with three different types of peripheral substitution

Theoretical study on the mechanism of reaction between 3-hydroxy-3-methyl-2-butanone and malononitrile catalyzed by magnesium ethoxide

Theoretical Investigation on the Interactions of Isoamethyrins and AnO2+/2+ (An=U, Pu)

Theoretical Studies on Synthetic Mechanism of 7-Ethyl-2,2,5-trimethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-8-carbonitrile

Theoretical study on the mechanism of reaction between 3-hydroxy-3-methyl-2-butanone and malononitrile catalyzed by lithium ethoxide

Ethane Adsorption and Decomposition on Ni(111) Surface

Theoretical study of molecular interaction between tirapazamine enzymatic catalysis metabolites and water

Adsorption of Methanol on the Pt-Mo(111)/C Surface

Theoretical studies on the reaction mechanism of CH2CH radical with HNCO

Mechanism for the CuX-Catalyzed (X=I, Br) Intramolecular O -Arylation Reaction of N -( ortho -chlorophenyl)benzamide

Theoretical Study on the Mechanism of Synthesis of 2-(p-tolyl)-1H-benzo[d]imidazole

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