相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。A recipe for free-energy functionals of polarizable molecular fluids
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Self-consistent continuum solvation (SCCS): The case of charged systems
C. Dupont et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2013)
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Framework for solvation in quantum Monte Carlo
Kathleen A. Schwarz et al.
PHYSICAL REVIEW B (2012)
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Kendra Letchworth-Weaver et al.
PHYSICAL REVIEW B (2012)
Field-Extremum Model for Short-Range Contributions to Hydration Free Energy
Anna Pomogaeva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Continuous surface charge polarizable continuum models of solvation. I. General formalism
Giovanni Scalmani et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Consistent van der Waals Radii for the Whole Main Group
Manjeera Mantina et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
Nuclear quantum effects in water
Joseph A. Morrone et al.
PHYSICAL REVIEW LETTERS (2008)
Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges
Aleksandr V. Marenich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Joint density-functional theory for electronic structure of solvated systems
S. A. Petrosyan et al.
PHYSICAL REVIEW B (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton
Casey P. Kelly et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
JR Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
JR Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Towards an assessment of the accuracy of density functional theory for first principles simulations of water
JC Grossman et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
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)