Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon-Tetrachloride Mixtures II: Excited State Hydrogen Bonding Structure and Dynamics, Infrared Emission Spectrum, and Excited State Lifetime

Kijeong Kwac; Eitan Geva

doi:10.1021/jp211792j

Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon-Tetrachloride Mixtures II: Excited State Hydrogen Bonding Structure and Dynamics, Infrared Emission Spectrum, and Excited State Lifetime

The Journal of Physical Chemistry B ◽

10.1021/jp211792j ◽

2012 ◽

Vol 116 (9) ◽

pp. 2856-2866 ◽

Cited By ~ 24

Author(s):

Kijeong Kwac ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Excited State ◽

Carbon Tetrachloride ◽

Emission Spectrum ◽

Infrared Emission ◽

Excited State Lifetime ◽

Bonding Structure ◽

Structure And Dynamics ◽

Classical Molecular Dynamics

Download Full-text

A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures: Equilibrium Hydrogen-Bond Structure and Dynamics at the Ground State and the Infrared Absorption Spectrum

The Journal of Physical Chemistry B ◽

10.1021/jp204245z ◽

2011 ◽

Vol 115 (29) ◽

pp. 9184-9194 ◽

Cited By ~ 19

Author(s):

Kijeong Kwac ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Absorption Spectrum ◽

Carbon Tetrachloride ◽

Infrared Absorption ◽

Ground State ◽

Infrared Absorption Spectrum ◽

Structure And Dynamics ◽

Classical Molecular Dynamics

Download Full-text

Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study with direct experimental comparison

The Journal of Chemical Physics ◽

10.1063/1.5120456 ◽

2019 ◽

Vol 151 (11) ◽

pp. 114705 ◽

Cited By ~ 6

Author(s):

Euihyun Lee ◽

Achintya Kundu ◽

Jonggu Jeon ◽

Minhaeng Cho

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Experimental Comparison ◽

Bonding Structure ◽

Structure And Dynamics ◽

Water Hydrogen

Download Full-text

Effects of co-solutes on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide solution: a molecular dynamics simulations study

Molecular Physics ◽

10.1080/00268976.2014.916822 ◽

2014 ◽

Vol 112 (22) ◽

pp. 2906-2919 ◽

Cited By ~ 17

Author(s):

Subrat Kumar Pattanayak ◽

Pragin Chettiyankandy ◽

Snehasis Chowdhuri

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulations ◽

Bonding Structure ◽

Structure And Dynamics ◽

Dynamics Simulations

Download Full-text

Hydrogen-Bonding Structure and Dynamics of Aqueous Carbonate Species from Car−Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp809069g ◽

2009 ◽

Vol 113 (3) ◽

pp. 794-802 ◽

Cited By ~ 65

Author(s):

P. Padma Kumar ◽

Andrey G. Kalinichev ◽

R. James Kirkpatrick

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulations ◽

Bonding Structure ◽

Structure And Dynamics ◽

Carbonate Species ◽

Dynamics Simulations

Download Full-text

A Mixed Quantum-Classical Molecular Dynamics Study of anti-Tetrol and syn-Tetrol Dissolved in Liquid Chloroform II: Infrared Emission Spectra, Vibrational Excited-State Lifetimes, and Nonequilibrium Hydrogen-Bond Dynamics

The Journal of Physical Chemistry B ◽

10.1021/jp408580n ◽

2013 ◽

Vol 117 (46) ◽

pp. 14457-14467 ◽

Cited By ~ 4

Author(s):

Kijeong Kwac ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Excited State ◽

Emission Spectra ◽

Infrared Emission ◽

Classical Molecular Dynamics ◽

Excited State Lifetimes ◽

Hydrogen Bond Dynamics

Download Full-text

Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation†

The Journal of Physical Chemistry B ◽

10.1021/jp037618q ◽

2004 ◽

Vol 108 (21) ◽

pp. 6603-6610 ◽

Cited By ~ 108

Author(s):

Carlos F. Lopez ◽

Steve O. Nielsen ◽

Michael L. Klein ◽

Preston B. Moore

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Lipid Bilayer ◽

Dynamics Simulation ◽

Bonding Structure ◽

Structure And Dynamics

Download Full-text

Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2018.12.001 ◽

2019 ◽

Vol 159 ◽

pp. 73-85 ◽

Cited By ~ 6

Author(s):

C. Scherer ◽

F. Schmid ◽

M. Letz ◽

J. Horbach

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structure And Dynamics ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

Angewandte Chemie International Edition ◽

10.1002/anie.201810922 ◽

2019 ◽

Vol 58 (12) ◽

pp. 3759-3763 ◽

Cited By ~ 7

Author(s):

Francesco Colizzi ◽

Adam Hospital ◽

Sanja Zivanovic ◽

Modesto Orozco

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Intramolecular Hydrogen Bonding ◽

Classical Molecular Dynamics ◽

Intramolecular Hydrogen

Download Full-text

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

Angewandte Chemie ◽

10.1002/ange.201810922 ◽

2019 ◽

Vol 131 (12) ◽

pp. 3799-3803 ◽

Cited By ~ 3

Author(s):

Francesco Colizzi ◽

Adam Hospital ◽

Sanja Zivanovic ◽

Modesto Orozco

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Intramolecular Hydrogen Bonding ◽

Classical Molecular Dynamics ◽

Intramolecular Hydrogen

Download Full-text

A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures III: Nonequilibrium Hydrogen-Bond Dynamics and Infrared Pump–Probe Spectra

The Journal of Physical Chemistry B ◽

10.1021/jp403726t ◽

2013 ◽

Vol 117 (25) ◽

pp. 7737-7749 ◽

Cited By ~ 11

Author(s):

Kijeong Kwac ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Carbon Tetrachloride ◽

Pump Probe ◽

Classical Molecular Dynamics ◽

Hydrogen Bond Dynamics

Download Full-text