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Building Markov state models along pathways to determine free energies and rates of transitions

The Journal of chemical physics, 2008-08, Vol.129 (6), p.064107-064107-8

2008

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Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice

Journal of chemical theory and computation, 2014-07, Vol.10 (7), p.2860-2865

2014

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Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3372-3377

2017

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Finding Transition Pathways Using the String Method with Swarms of Trajectories

The journal of physical chemistry. B, 2008-03, Vol.112 (11), p.3432-3440

2008

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Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1360-1367

2016

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Dynamics of Nucleation in the Ising Model

The journal of physical chemistry. B, 2004-12, Vol.108 (51), p.19681-19686

2004

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Rotational Relaxation in ortho-Terphenyl: Using Atomistic Simulations to Bridge Theory and Experiment

The journal of physical chemistry. B, 2013-10, Vol.117 (42), p.12898-12907

2013

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Neutron Scattering and Monte Carlo Determination of the Variation of the Critical Nucleus Size with Quench Depth

The journal of physical chemistry. B, 2006-03, Vol.110 (8), p.3692-3696

2006

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Rotational correlation and dynamic heterogeneity in a kinetically constrained lattice gas

The Journal of chemical physics, 2005-10, Vol.123 (16), p.164501-164501-5

Pan, Albert C.

2005

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Decoupling of Self-Diffusion and Structural Relaxation during a Fragile-to-Strong Crossover in a Kinetically Constrained Lattice Gas

Chemphyschem, 2005-09, Vol.6 (9), p.1783-1785

2005

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Nanoscale Patterning and Electronics on Flexible Substrate by Direct Nanoimprinting of Metallic Nanoparticles

Advanced materials (Weinheim), 2008-02, Vol.20 (3), p.489-496

2008

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Thermal activation of methane by MgO: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.8913-8923

2020

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On the Role of Hydrogen Atom Transfer (HAT) in Thermal Activation of Methane by MnO+: Entropy vs. Energy

Zeitschrift für physikalische Chemie (Neue Folge), 2019-06, Vol.233 (6), p.771-783

2019

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Au 2 + cannot catalyze conversion of methane to ethene at low temperature

Catalysis science & technology, 2019-06, Vol.9 (11), p.2767-2780

2019

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First enantioselective syntheses of (2 R ,3 R )- and (2 S ,3 S )-3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-1,4-benzodioxan-6-carbaldehyde

Tetrahedron: asymmetry, 2000-07, Vol.11 (13), p.2801-2807

2000

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The synthesis of l-(+)-homophenylalanine hydrochloride

Tetrahedron: asymmetry, 2000-06, Vol.11 (11), p.2309-2314

2000

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A facile enantioselective approach to neolignans

Tetrahedron: asymmetry, 2003-03, Vol.14 (6), p.701-704

2003

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Synthesis of spiro[4.4]nonane-1,6-diols via the hydrogenation of spiro[4.4]nonane-1,6-dione: the profound effect of hydrogenating agents

Tetrahedron: asymmetry, 1995-12, Vol.6 (12), p.2953-2959

1995

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Building Markov state models along pathways to determine free energies and rates of transitions

Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice

Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations

Finding Transition Pathways Using the String Method with Swarms of Trajectories

Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems

Dynamics of Nucleation in the Ising Model

Rotational Relaxation in ortho-Terphenyl: Using Atomistic Simulations to Bridge Theory and Experiment

Neutron Scattering and Monte Carlo Determination of the Variation of the Critical Nucleus Size with Quench Depth

Rotational correlation and dynamic heterogeneity in a kinetically constrained lattice gas

Decoupling of Self-Diffusion and Structural Relaxation during a Fragile-to-Strong Crossover in a Kinetically Constrained Lattice Gas

Nanoscale Patterning and Electronics on Flexible Substrate by Direct Nanoimprinting of Metallic Nanoparticles

Thermal activation of methane by MgO: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

On the Role of Hydrogen Atom Transfer (HAT) in Thermal Activation of Methane by MnO+: Entropy vs. Energy

Au 2 + cannot catalyze conversion of methane to ethene at low temperature

First enantioselective syntheses of (2 R ,3 R )- and (2 S ,3 S )-3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-1,4-benzodioxan-6-carbaldehyde

The synthesis of l-(+)-homophenylalanine hydrochloride

A facile enantioselective approach to neolignans

Synthesis of spiro[4.4]nonane-1,6-diols via the hydrogenation of spiro[4.4]nonane-1,6-dione: the profound effect of hydrogenating agents

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