4.6 Article

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects

D. Alfe et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

Michal Pitonak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Review Physics, Condensed Matter

Continuum variational and diffusion quantum Monte Carlo calculations

R. J. Needs et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Chemistry, Physical

Simplified CCSD(T)-F12 methods: Theory and benchmarks

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Multidisciplinary

Alleviation of the fermion-sign problem by optimization of many-body wave functions

C. J. Umrigar et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Optimization of quantum Monte Carlo wave functions by energy minimization

Julien Toulouse et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Physics, Condensed Matter

The quantum Monte Carlo method

M. D. Towler

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)

Article Chemistry, Physical

Distributed multipole analysis: Stability for large basis sets

AJ Stone

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg

JR Trail et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Materials Science, Multidisciplinary

Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101

D Alfè et al.

PHYSICAL REVIEW B (2004)

Article Chemistry, Physical

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules

F Della Sala et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

MSINDO study of water adsorption on the clean MgO(100) surface

VA Tikhomirov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2000)