Molecular Dynamics Simulations of Water Molecule-Bridges in Polar Domains of Humic Acids

Adelia J. A. Aquino; Daniel Tunega; Hasan Pašalić; Gabriele E. Schaumann; Georg Haberhauer; Martin H. Gerzabek; Hans Lischka

doi:10.1021/es201831g

Molecular Dynamics Simulations of Water Molecule-Bridges in Polar Domains of Humic Acids

Environmental Science & Technology ◽

10.1021/es201831g ◽

2011 ◽

Vol 45 (19) ◽

pp. 8411-8419 ◽

Cited By ~ 42

Author(s):

Adelia J. A. Aquino ◽

Daniel Tunega ◽

Hasan Pašalić ◽

Gabriele E. Schaumann ◽

Georg Haberhauer ◽

...

Keyword(s):

Molecular Dynamics ◽

Water Molecule ◽

Molecular Dynamics Simulations ◽

Humic Acids ◽

Dynamics Simulations

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Exploring rotation-translation coupling for a confined asymmetric rotor using molecular dynamics simulations: the case of the water molecule trapped inside a rare gas matrix

Molecular Simulation ◽

10.1080/08927022.2020.1807019 ◽

2020 ◽

pp. 1-8

Author(s):

Clément Wespiser ◽

Patrick Ayotte ◽

Armand Soldera

Keyword(s):

Molecular Dynamics ◽

Water Molecule ◽

Molecular Dynamics Simulations ◽

Rare Gas ◽

Asymmetric Rotor ◽

Dynamics Simulations ◽

Translation Coupling

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Dynamical behavior of one-dimensional water molecule chains in zeolites: Nanosecond time-scale molecular dynamics simulations of bikitaite

The Journal of Chemical Physics ◽

10.1063/1.1697382 ◽

2004 ◽

Vol 120 (19) ◽

pp. 9233-9244 ◽

Cited By ~ 41

Author(s):

Pierfranco Demontis ◽

Giovanna Stara ◽

Giuseppe B. Suffritti

Keyword(s):

Molecular Dynamics ◽

Water Molecule ◽

Molecular Dynamics Simulations ◽

Time Scale ◽

Dynamical Behavior ◽

One Dimensional ◽

Nanosecond Time Scale ◽

Dynamics Simulations

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Analytical investigations of an electron–water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1503308 ◽

2002 ◽

Vol 117 (13) ◽

pp. 6186-6195 ◽

Cited By ~ 94

Author(s):

László Turi ◽

Daniel Borgis

Keyword(s):

Molecular Dynamics ◽

Water Molecule ◽

Molecular Dynamics Simulations ◽

Pair Potential ◽

Dynamics Simulations

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Structure of the Water Molecule Layer between Ice and Amorphous/Crystalline Surfaces Based on Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c03763 ◽

2021 ◽

Author(s):

Shota Uchida ◽

Kunio Fujiwara ◽

Masahiko Shibahara

Keyword(s):

Molecular Dynamics ◽

Water Molecule ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Crystalline Surfaces

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

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Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Cited By ~ 1

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Retrograde Condensation ◽

Dynamics Simulations

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