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DFT Study on the Mechanism of Formic Acid Decomposition by a Well-Defined Bifunctional Cyclometalated Iridium(III) Catalyst: Self-Assisted Concerted Dehydrogenation via Long-Range Intermolecular Hydrogen Migration

ACS catalysis, 2016-07, Vol.6 (7), p.4746-4754

2016

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Theoretical Elucidation of Glucose Dehydration to 5‑Hydroxymethylfurfural Catalyzed by a SO3H‑Functionalized Ionic Liquid

The journal of physical chemistry. B, 2015-10, Vol.119 (42), p.13398-13406

2015

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Mechanistic study of Selectfluor-mediated digold-catalyzed Csp3-Csp2 coupling reaction

Chemical physics letters, 2020-09, Vol.754, p.137668, Article 137668

2020

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Mechanistic insight into C−S bond construction using CO2 as a carbon source: Synthesis of benzothiazoles from 2-aminothiophenols in imidazolium acetate

Journal of CO2 utilization, 2024-07, Vol.85, p.102874, Article 102874

2024

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Charge-transfer excited states in aqueous DNA: Insights from many-body Green's function theory

Physical review letters, 2014-06, Vol.112 (22), p.228301-228301, Article 228301

2014

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Optical properties of acene molecules and pentacene crystal from the many-body Green's function method

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (44), p.3777-3784

2016

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Different Dissociation Rates of Singlet and Triplet Excitons of Pentacene at the Interface in Solar Cells

Journal of physical chemistry. C, 2019-02, Vol.123 (6), p.3541-3551

2019

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Theoretical Explanation for How SO3H-Functionalized Ionic Liquids Promote the Conversion of Cellulose to Glucose

Chemphyschem, 2015-10, Vol.16 (14), p.3044-3048

2015

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New Insight into the Formation Mechanism of PCDD/Fs from 2‑Chlorophenol Precursor

Environmental science & technology, 2013-08, Vol.47 (15), p.8489-8498

2013

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The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide

Computational materials science, 2014-02, Vol.82, p.361-366

2014

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Photoluminescence of single-walled carbon nanotubes: the role of Stokes shift and impurity levels

Physical review letters, 2013-09, Vol.111 (13), p.137401-137401, Article 137401

2013

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Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution

Journal of colloid and interface science, 2012-11, Vol.386 (1), p.205-211

2012

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Water-Dependent Reaction Pathways: An Essential Factor for the Catalysis in HEPD Enzyme

The journal of physical chemistry. B, 2012-10, Vol.116 (39), p.11837-11844

2012

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Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-03, Vol.114 (11), p.3990-3996

2010

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Probing anion–cellulose interactions in imidazolium-based room temperature ionic liquids: a density functional study

Carbohydrate research, 2010-10, Vol.345 (15), p.2201-2205

2010

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Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations

Journal of computer-aided molecular design, 2012-03, Vol.26 (3), p.329-337

2012

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Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase

Journal of physical chemistry. C, 2012-11, Vol.116 (45), p.24143-24150

2012

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Theoretical study of the mechanism of two successive N-methylene C–H bond activations on a phosphine-tethered N-heterocyclic carbene on a triruthenium carbonyl cluster

RSC advances, 2016, Vol.6 (102), p.99625-99630

2016

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Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

Catalysis science & technology, 2015-01, Vol.5 (6), p.3322-3332

2015

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Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster

Theoretical chemistry accounts, 2015-11, Vol.134 (11), Article 137

2015

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Theoretical Elucidation of the Mechanism of Cleavage of the Aromatic CC Bond in Quinoxaline by a Tungsten-Based Complex [W(PMe3)4(η2-CH2PMe2)H]

Chemistry : a European journal, 2012-11, Vol.18 (48), p.15537-15545

2012

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Validating a new proton shuttle reaction pathway for formation of the peptide bond in ribosomes: A theoretical investigation

Chemical physics letters, 2010-12, Vol.501 (1-3), p.113-117

2010

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DFT study on synergetic Ir/Cu-metallaphotoredox catalyzed trifluoromethylation of aryl bromides

Molecular catalysis, 2021-01, Vol.499, p.111294, Article 111294

2021

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A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters

Journal of physical chemistry. C, 2009-01, Vol.113 (1), p.21-25

2009

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Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214315-214315

2014

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DFT Study on the Mechanism of Formic Acid Decomposition by a Well-Defined Bifunctional Cyclometalated Iridium(III) Catalyst: Self-Assisted Concerted Dehydrogenation via Long-Range Intermolecular Hydrogen Migration

Theoretical Elucidation of Glucose Dehydration to 5‑Hydroxymethylfurfural Catalyzed by a SO3H‑Functionalized Ionic Liquid

Mechanistic study of Selectfluor-mediated digold-catalyzed Csp3-Csp2 coupling reaction

Mechanistic insight into C−S bond construction using CO2 as a carbon source: Synthesis of benzothiazoles from 2-aminothiophenols in imidazolium acetate

Charge-transfer excited states in aqueous DNA: Insights from many-body Green's function theory

Optical properties of acene molecules and pentacene crystal from the many-body Green's function method

Different Dissociation Rates of Singlet and Triplet Excitons of Pentacene at the Interface in Solar Cells

Theoretical Explanation for How SO3H-Functionalized Ionic Liquids Promote the Conversion of Cellulose to Glucose

New Insight into the Formation Mechanism of PCDD/Fs from 2‑Chlorophenol Precursor

The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide

Photoluminescence of single-walled carbon nanotubes: the role of Stokes shift and impurity levels

Coarse-grained molecular dynamics simulation of self-assembly of polyacrylamide and sodium dodecylsulfate in aqueous solution

Water-Dependent Reaction Pathways: An Essential Factor for the Catalysis in HEPD Enzyme

Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies

Probing anion–cellulose interactions in imidazolium-based room temperature ionic liquids: a density functional study

Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations

Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase

Theoretical study of the mechanism of two successive N-methylene C–H bond activations on a phosphine-tethered N-heterocyclic carbene on a triruthenium carbonyl cluster

Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations

Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster

Theoretical Elucidation of the Mechanism of Cleavage of the Aromatic CC Bond in Quinoxaline by a Tungsten-Based Complex [W(PMe3)4(η2-CH2PMe2)H]

Validating a new proton shuttle reaction pathway for formation of the peptide bond in ribosomes: A theoretical investigation

DFT study on synergetic Ir/Cu-metallaphotoredox catalyzed trifluoromethylation of aryl bromides

A New Family of Heterofullerenes: Stoichiometric TiO2 Nanoclusters

Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

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