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Theoretical Study of the Oxidation of Methane to Methanol by the [CuIICuII(μ-O)2CuIII(7‑N‑Etppz)]1+ Complex

Inorganic chemistry, 2018-03, Vol.57 (6), p.3261-3271

2018

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Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.7641-7650

2016

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Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models

Scientific reports, 2017-08, Vol.7 (1), p.8737-12, Article 8737

2017

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An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1360-1374

2015

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Dioxygen Activation by Iron Complexes: The Catalytic Role of Intersystem Crossing Dynamics for a Heme-Related Model

Journal of physical chemistry. C, 2018-02, Vol.122 (5), p.2821-2831

2018

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How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

International journal of molecular sciences, 2016-08, Vol.17 (8), p.1372-1372

2016

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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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Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

International journal of quantum chemistry, 2024-07, Vol.124 (14), p.n/a

2024

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Decoding dominant interaction patterns in halogenated dimers: A journey from halogen bonding to Van der Waals interactions

Computational and theoretical chemistry, 2024-03, Vol.1233, p.114513, Article 114513

2024

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Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells

Journal of physical chemistry. C, 2015-04, Vol.119 (16), p.8417-8430

2015

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Treatment of Nonadiabatic Dynamics by On-The-Fly Trajectory Surface Hopping Dynamics

Wuli huaxue xuebao, 2019, Vol.35 (1), p.28-48

2019

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A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds

Molecular physics, 2024-05

2024

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Charge-Transfer Knowledge Graph among Amino Acids Derived from High-Throughput Electronic Structure Calculations for Protein Database

ACS omega, 2018-04, Vol.3 (4), p.4094-4104

2018

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Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4522-4523

2015

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Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(i) complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06861d

2016-03

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Catalytic mechanism of C–F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase

Catalysis science & technology, 2016-01, Vol.6 (1), p.73-80

2016

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Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

Journal of computational chemistry, 2015-01, Vol.36 (3), p.151-163

2015

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The Charge Transfer Network Model for Arbitrary Proteins Complexes

Biomedical and Computational Biology, 2023, Vol.13637, p.1-12

2023

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Glycosidic-Bond Hydrolysis Mechanism Catalyzed by Cellulase Cel7A from Trichoderma reesei: A Comprehensive Theoretical Study by Performing MD, QM, and QM/MM Calculations

The journal of physical chemistry. B, 2010-11, Vol.114 (46), p.15261-15268

2010

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Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn–Teller Effect

Journal of physical chemistry. C, 2015-04, Vol.119 (14), p.7578-7589

2015

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Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens

Photochemical & photobiological sciences, 2017-02, Vol.16 (2), p.211-219

2017

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Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids

The journal of physical chemistry. B, 2016-07, Vol.120 (27), p.6721-6729

2016

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A polarizable ellipsoidal force field for halogen bonds

Journal of computational chemistry, 2013-09, Vol.34 (23), p.2032-2040

2013

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Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (27), p.6937-6948

2015

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How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study

Journal of molecular modeling, 2018-07, Vol.24 (7), p.159-11, Article 159

2018

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Theoretical Study of the Oxidation of Methane to Methanol by the [CuIICuII(μ-O)2CuIII(7‑N‑Etppz)]1+ Complex

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex

Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Dioxygen Activation by Iron Complexes: The Catalytic Role of Intersystem Crossing Dynamics for a Heme-Related Model

How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

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

Unveiling the energetic complexity of noncovalent interactions in halogenated dimers

Decoding dominant interaction patterns in halogenated dimers: A journey from halogen bonding to Van der Waals interactions

Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells

Treatment of Nonadiabatic Dynamics by On-The-Fly Trajectory Surface Hopping Dynamics

A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds

Charge-Transfer Knowledge Graph among Amino Acids Derived from High-Throughput Electronic Structure Calculations for Protein Database

Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(i) complexElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp06861d

Catalytic mechanism of C–F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase

Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

The Charge Transfer Network Model for Arbitrary Proteins Complexes

Glycosidic-Bond Hydrolysis Mechanism Catalyzed by Cellulase Cel7A from Trichoderma reesei: A Comprehensive Theoretical Study by Performing MD, QM, and QM/MM Calculations

Photoinduced Excited-State Energy-Transfer Dynamics of a Nitrogen-Cored Symmetric Dendrimer: From the Perspective of the Jahn–Teller Effect

Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens

Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids

A polarizable ellipsoidal force field for halogen bonds

Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View

How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study

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