Ushbu ish iqtibos qilgan ishlar

67 ta ish

Ish: Unveiling the Borohydride Ion through Force-Field Development

A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme, Jens Antony, Stephan Ehrlich +1
Maqola201057 iqtibos
ABI
The missing term in effective pair potentials
Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma
Maqola198728 iqtibos
ABI
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D. Becke
Maqola198825 iqtibos
ABI
Effect of the damping function in dispersion corrected density functional theory
Stefan Grimme, Stephan Ehrlich, Lars Goerigk
Maqola201125 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
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Florian Weigend, Reinhart Ahlrichs
Maqola200515 iqtibos
ABI
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2
Maqola198312 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
Generating Efficient Quantum Chemistry Codes for Novel Architectures
A.V. Titov, Ivan S. Ufimtsev, Nathan Luehr +1
Maqola20126 iqtibos
ABI
van der Waals Volumes and Radii
A. Bondì
Maqola19646 iqtibos
ABI
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell +1
Maqola19936 iqtibos
ABI
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
S. H. Vosko, L. Wilk, Marwan Nusair
Maqola19805 iqtibos
ABI
Effect of Ions on the Structure of Water: Structure Making and Breaking
Yizhak Marcus
Sharh maqola20095 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
Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
Curt M. Breneman, Kenneth B. Wiberg
Maqola19905 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
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
Éric Cancès, Benedetta Mennucci, J. Tomasi
Maqola19974 iqtibos
ABI
Note on an Approximation Treatment for Many-Electron Systems
CHR. KN. MØLLER, M. S. Plesset
Maqola19344 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

Ushbu ish iqtibos qilgan ishlar

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

The missing term in effective pair potentials

Density-functional exchange-energy approximation with correct asymptotic behavior

Effect of the damping function in dispersion corrected density functional theory

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

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Comparison of simple potential functions for simulating liquid water

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

Generating Efficient Quantum Chemistry Codes for Novel Architectures

van der Waals Volumes and Radii

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

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

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

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

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

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Note on an Approximation Treatment for Many-Electron Systems

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