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A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition

Science (American Association for the Advancement of Science), 2018-03, Vol.359 (6380), p.1127-1131

2018

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Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-08, Vol.124 (32), p.6399-6410

2020

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Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-07, Vol.122 (28), p.5945-5954

2018

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On the origin of the extremely different solubilities of polyethers in water

Nature communications, 2019-06, Vol.10 (1), p.2893-8, Article 2893

2019

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Double helical conformation and extreme rigidity in a rodlike polyelectrolyte

Nature communications, 2019-02, Vol.10 (1), p.801-801, Article 801

2019

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Sequence dependence of transient Hoogsteen base pairing in DNA

PLoS computational biology, 2022-05, Vol.18 (5), p.e1010113-e1010113

2022

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Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination

ACS catalysis, 2019-06, Vol.9 (6), p.5119-5135

2019

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Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2294-2306

2021

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Reaction mechanism of hydrogen activation by frustrated Lewis pairs

Green energy & environment, 2019-01, Vol.4 (1), p.20-28

2019

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Designing effective solid catalysts for biomass conversion: aerobic oxidation of ethyl lactate to ethyl pyruvate

Green chemistry : an international journal and green chemistry resource : GC, 2018, Vol.20 (8), p.1866-1873

2018

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Highly Selective Oxidation of Ethyl Lactate to Ethyl Pyruvate Catalyzed by Mesoporous Vanadia–Titania

ACS catalysis, 2018-03, Vol.8 (3), p.2365-2374

2018

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Toward a Practical Method for Adaptive QM/MM Simulations

Journal of chemical theory and computation, 2009-09, Vol.5 (9), p.2212-2221

2009

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Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Journal of cheminformatics, 2023-02, Vol.15 (1), p.28-28, Article 28

2023

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Frontiers in Multiscale Modeling of Photoreceptor Proteins

Photochemistry and photobiology, 2021-03, Vol.97 (2), p.243-269

2021

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A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions

The journal of physical chemistry. B, 2005-04, Vol.109 (14), p.6676-6687

2005

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Nonlinear reaction coordinate analysis in the reweighted path ensemble

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174110-174110-12

2010

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On the slowdown mechanism of water dynamics around small amphiphiles

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.24968-24977

2015

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Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]

The Journal of chemical physics, 2014-06, Vol.140 (22), p.227101-227101

2014

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Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-08, Vol.124 (32), p.6399-6410

2020

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Formamide Hydrolysis in Alkaline Aqueous Solution: Insight from Ab Initio Metadynamics Calculations

Angewandte Chemie (International ed.), 2006-04, Vol.45 (18), p.2893-2897

2006

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Hydrogen Activation by Frustrated Lewis Pairs Revisited by Metadynamics Simulations

Journal of physical chemistry. C, 2017-02, Vol.121 (4), p.2046-2051

2017

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Reaction Path Sampling of the Reaction between Iron(II) and Hydrogen Peroxide in Aqueous Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (34), p.7902-7910

2002

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A Free Energy Landscape of CO2 Capture by Frustrated Lewis Pairs

ACS catalysis, 2018-04, Vol.8 (4), p.3376-3381

2018

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Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution: A Combined DFT and Car−Parrinello Molecular Dynamics Study

Journal of the American Chemical Society, 2004-04, Vol.126 (13), p.4355-4365

2004

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Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst

Inorganic chemistry, 2018-11, Vol.57 (21), p.13063-13066

2018

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A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition

Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations

On the origin of the extremely different solubilities of polyethers in water

Double helical conformation and extreme rigidity in a rodlike polyelectrolyte

Sequence dependence of transient Hoogsteen base pairing in DNA

Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination

Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks

Reaction mechanism of hydrogen activation by frustrated Lewis pairs

Designing effective solid catalysts for biomass conversion: aerobic oxidation of ethyl lactate to ethyl pyruvate

Highly Selective Oxidation of Ethyl Lactate to Ethyl Pyruvate Catalyzed by Mesoporous Vanadia–Titania

Toward a Practical Method for Adaptive QM/MM Simulations

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Frontiers in Multiscale Modeling of Photoreceptor Proteins

A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions

Nonlinear reaction coordinate analysis in the reweighted path ensemble

On the slowdown mechanism of water dynamics around small amphiphiles

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]

Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

Formamide Hydrolysis in Alkaline Aqueous Solution: Insight from Ab Initio Metadynamics Calculations

Hydrogen Activation by Frustrated Lewis Pairs Revisited by Metadynamics Simulations

Reaction Path Sampling of the Reaction between Iron(II) and Hydrogen Peroxide in Aqueous Solution

A Free Energy Landscape of CO2 Capture by Frustrated Lewis Pairs

Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution: A Combined DFT and Car−Parrinello Molecular Dynamics Study

Impact of the Ligand Flexibility and Solvent on the O–O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst

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