Related references
Note: Only part of the references are listed.Potential energy landscape of the (H2O)6- cluster
Tae Hoon Choi et al.
CHEMICAL PHYSICS LETTERS (2009)
Quantum contributions in the ice phases: The path to a new empirical model for water-TIP4PQ/2005
Carl McBride et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Competing quantum effects in the dynamics of a flexible water model
Scott Habershon et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
CHARMM: The Biomolecular Simulation Program
B. R. Brooks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding
G. A. Cisneros et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
POLIR: Polarizable, flexible, transferable water potential optimized for IR spectroscopy
Parminder K. Mankoo et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The vibrational proton potential in bulk liquid water and ice
C. J. Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
George S. Fanourgakis et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Model Potential Approaches for Describing the Interaction of Excess Electrons with Water Clusters: Incorporation of Long-Range Correlation Effects
Thomas Sommerfeld et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Water simulation model with explicit three-molecule interactions
R. Kumar et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Intermolecular potentials
Anthony J. Stone
SCIENCE (2008)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Toward a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potential
Jean-Philip Piquemal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Predictions of the properties of water from first principles
Robert Bukowski et al.
SCIENCE (2007)
Comparison of models with distributed polarizable sites for describing water clusters
Albert Defusco et al.
MOLECULAR PHYSICS (2007)
Third-order interactions in symmetry-adapted perturbation theory
Konrad Patkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Theoretical characterization of the (H2O)21 cluster:: Application of an n-body decomposition procedure
Jun Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
New-generation amber united-atom force field
Lijiang Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Liquid water simulation: A critical examination of cutoff length
Yoshiteru Yonetani
JOURNAL OF CHEMICAL PHYSICS (2006)
The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited
GS Fanourgakis et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Towards a force field based on density fitting
JP Piquemal et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A polarizable model of water for molecular dynamics simulations of biomolecules
G Lamoureux et al.
CHEMICAL PHYSICS LETTERS (2006)
Development, validation, and applications of anisotropic polarizable molecular mechanics to study ligand and drug-receptor interactions
Nohad Gresh
CURRENT PHARMACEUTICAL DESIGN (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
A general purpose model for the condensed phases of water: TIP4P/2005
JLF Abascal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Accounting for polarization in molecular simulation
HB Yu et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
HB Yu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
HW Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution
JP Piquemal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Ab initio three-body interactions for water.: II.: Effects on structure and energetics of liquid
EM Mas et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
PY Ren et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Development of transferable interaction models for water.: IV.: A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
CJ Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) from first principles
CJ Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
HA Stern et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Diffusion constant of the TIP5P model of liquid water
MW Mahoney et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
AK Soper
CHEMICAL PHYSICS (2000)
Development of polarizable water force fields for phase equilibrium calculations
B Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Evaluation of charge penetration between distributed multipolar expansions
MA Freitag et al.
JOURNAL OF CHEMICAL PHYSICS (2000)