Ushbu ish iqtibos qilgan ishlar

52 ta ish

Ish: Water-separated ion pairs cause the slow dielectric mode of magnesium sulfate solutions

The missing term in effective pair potentials
Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma
Maqola198728 iqtibos
ABI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
Tom Darden, Darrin M. York, Lee G. Pedersen
Maqola199316 iqtibos
ABI
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen
Maqola19779 iqtibos
ABI
GROMACS: A message-passing parallel molecular dynamics implementation
Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen
Maqola19958 iqtibos
ABI
Rational design of ion force fields based on thermodynamic solvation properties
Dominik Horinek, Shavkat Mamatkulov, Roland R. Netz
MaqolaSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20097 iqtibos
ABI
Effect of Ions on the Structure of Water: Structure Making and Breaking
Yizhak Marcus
Sharh maqola20095 iqtibos
ABI
Nonequilibrium Thermodynamics
De Groot, Sybren Ruurds, Mazur, P
Kitob20025 iqtibos
ABI
Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics
Kenneth S. Cole, Robert H. Cole
Maqola19415 iqtibos
ABI
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
Chris Oostenbrink, Alessandra Villa, Alan E. Mark +1
Maqola20045 iqtibos
ABI
Optimization of classical nonpolarizable force fields for OH− and H3O+
Douwe Jan Bonthuis, Shavkat Mamatkulov, Roland R. Netz
MaqolaSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20164 iqtibos
ABI
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data
Michael Tissandier, Kenneth A. Cowen, Wan Yong Feng +5
Maqola19984 iqtibos
ABI
Cooperativity in Ion Hydration
Klaas‐Jan Tielrooij, Nuria Garcı́a-Aráez, Mischa Bonn +1
Maqola20104 iqtibos
ABI
A Kirkwood–Buff derived force field for sodium chloride in water
Samantha Weerasinghe, Paul E. Smith
Maqola20033 iqtibos
ABI
Force fields for divalent cations based on single-ion and ion-pair properties
Shavkat Mamatkulov, Maria Fyta, Roland R. Netz
Maqola20133 iqtibos
ABI
Molecular dynamics simulations of aqueous ionic clusters using polarizable water
Liem X. Dang, David Eugene Smith
Maqola19933 iqtibos
ABI
Kirkwood–Buff Integrals for Finite Volumes
Péter Krüger, Sondre K. Schnell, Dick Bedeaux +3
Maqola20123 iqtibos
ABI
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals
Michiel Sprik, Jürg Hutter, Michele Parrinello
Maqola19963 iqtibos
ABI
GROMACS 3.0: a package for molecular simulation and trajectory analysis
Erik Lindahl, Berk Hess, David van der Spoel
Maqola20013 iqtibos
ABI
Computational Alchemy
T. Straatsma
Maqola19922 iqtibos
ABI
Cation specific binding with protein surface charges
Berk Hess, Nico F. A. van der Vegt
Maqola20092 iqtibos
ABI
The thermodynamic properties of electrolyte solutions: Some formal results
Peter G. Kusalik, G. N. Patey
Maqola19872 iqtibos
ABI
Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules
Maria Fyta, Roland R. Netz
Maqola20122 iqtibos
ABI
Complexity in “Simple” Electrolyte Solutions: Ion Pairing in MgSO4(aq)
Richard Buchner, Ting Chen, Glenn Hefter
Maqola20042 iqtibos
ABI
A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides
Moon Bae Gee, Nicholas R. Cox, Yuanfang Jiao +3
Maqola20112 iqtibos
ABI
Solvation thermodynamics of nonionic solutes
Arieh Ben‐Naim, Yizhak Marcus
Maqola19842 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

The missing term in effective pair potentials

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

GROMACS: A message-passing parallel molecular dynamics implementation

Rational design of ion force fields based on thermodynamic solvation properties

Effect of Ions on the Structure of Water: Structure Making and Breaking

Nonequilibrium Thermodynamics

Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics

A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6

Optimization of classical nonpolarizable force fields for OH− and H3O+

The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

Cooperativity in Ion Hydration

A Kirkwood–Buff derived force field for sodium chloride in water

Force fields for divalent cations based on single-ion and ion-pair properties

Molecular dynamics simulations of aqueous ionic clusters using polarizable water

Kirkwood–Buff Integrals for Finite Volumes

<i>Ab</i> <i>initio</i> molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals

GROMACS 3.0: a package for molecular simulation and trajectory analysis

Computational Alchemy

Cation specific binding with protein surface charges

The thermodynamic properties of electrolyte solutions: Some formal results

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

Complexity in “Simple” Electrolyte Solutions: Ion Pairing in MgSO<sub>4</sub>(aq)

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

Solvation thermodynamics of nonionic solutes