Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO-with HBr in Aqueous Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp983678y ◽

1999 ◽

Vol 103 (26) ◽

pp. 5105-5112 ◽

Author(s):

M. Dolores Elola ◽

Dario A. Estrin ◽

Daniel Laria

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

Download Full-text

Molecular‐dynamics simulation for a model nonadiabatic proton transfer reaction in solution

The Journal of Chemical Physics ◽

10.1063/1.459733 ◽

1991 ◽

Vol 94 (5) ◽

pp. 3619-3628 ◽

Author(s):

Daniel Borgis ◽

James T. Hynes

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Reaction In Solution

Download Full-text

Chemical Reaction Molecular Dynamics Simulation and the Energy-Transfer Mechanism in the Proton-Transfer Reaction of Formamidine in Aqueous Solution

The Journal of Physical Chemistry ◽

10.1021/j100099a011 ◽

1994 ◽

Vol 98 (48) ◽

pp. 12506-12515 ◽

Author(s):

Masataka Nagaoka ◽

Yoshishige Okuno ◽

Tokio Yamabe

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Energy Transfer ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Chemical Reaction ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Dynamics Simulation ◽

Energy Transfer Mechanism

Download Full-text

Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath

The Journal of Chemical Physics ◽

10.1063/1.2206175 ◽

2006 ◽

Vol 124 (24) ◽

pp. 244102 ◽

Author(s):

Soo Young Kim ◽

Sharon Hammes-Schiffer

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Classical Molecular Dynamics

Download Full-text

Sampling the Proton Transfer Reaction Coordinate in Mixed Quantum-Classical Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp206772e ◽

2012 ◽

Vol 116 (2) ◽

pp. 832-838 ◽

Author(s):

Being J. Ka ◽

Ward H. Thompson

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Molecular Dynamics Simulations ◽

Transfer Reaction ◽

Proton Transfer Reaction ◽

Reaction Coordinate ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Molecular Dynamics Simulation of the Excited-State Proton Transfer Mechanism in 3-Hydroxyflavone Using Explicit Hydration Models

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c03687 ◽

2021 ◽

Author(s):

Yingchao Li ◽

Farhan Siddique ◽

Adélia J. A. Aquino ◽

Hans Lischka

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Molecular Dynamics Simulation ◽

Proton Transfer ◽

Transfer Mechanism ◽

Dynamics Simulation ◽

Excited State Proton Transfer

Download Full-text

Quantum molecular dynamics simulation of proton transfer in cytochrome c oxidase

Biochimica et Biophysica Acta (BBA) - Bioenergetics ◽

10.1016/j.bbabio.2004.03.006 ◽

2004 ◽

Vol 1656 (2-3) ◽

pp. 189-202 ◽

Author(s):

R.I Cukier

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Cytochrome C ◽

Proton Transfer ◽

Cytochrome C Oxidase ◽

Dynamics Simulation ◽

Quantum Molecular Dynamics

Download Full-text

Quantum-classical molecular dynamics simulation of femtosecond spectroscopy on I2 in inert gases: Mechanisms for the decay of pump–probe signals

The Journal of Chemical Physics ◽

10.1063/1.480116 ◽

1999 ◽

Vol 111 (17) ◽

pp. 7807-7817 ◽

Author(s):

V. A. Ermoshin ◽

A. K. Kazansky ◽

V. Engel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Femtosecond Spectroscopy ◽

Inert Gases ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

Download Full-text

Classical Molecular Dynamics Simulation with the Velocity Verlet Algorithm at Strong External Magnetic Fields

Journal of Computational Physics ◽

10.1006/jcph.1999.6237 ◽

1999 ◽

Vol 152 (1) ◽

pp. 102-119 ◽

Author(s):

Q Spreiter ◽

M Walter

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Magnetic Fields ◽

Dynamics Simulation ◽

Classical Molecular Dynamics

Download Full-text

Exploring the Changes in the Structure of α-Helical Peptides Adsorbed onto a Single Walled Carbon Nanotube Using Classical Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp106177n ◽

2010 ◽

Vol 114 (44) ◽

pp. 14048-14058 ◽

Author(s):

K. Balamurugan ◽

R. Gopalakrishnan ◽

S. Sundar Raman ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Helical Peptides ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Classical Molecular Dynamics

Download Full-text

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp105590h ◽

2010 ◽

Vol 114 (47) ◽

pp. 15590-15597 ◽

Author(s):

Cesar Beuchat ◽

Daniel Hagberg ◽

Riccardo Spezia ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Lanthanide Chloride ◽

Download Full-text