R. Gdanitz

发表

The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)

Robert J. Gdanitz, R. Ahlrichs, R. Gdanitz, 1988 .

Size extensive modification of local multireference configuration interaction.

E. Carter, R. Gdanitz, A. Venkatnathan, 2004, The Journal of chemical physics.

Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI.

R. Gdanitz, 1999 .

Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data

R. Gdanitz, 1992 .

The performance of multi-reference ACPF-like methods for the dipole moment of FeO

R. Gdanitz, W. Cardoen, 2002 .

Ab initio prediction of molecular crystal structures

R. Gdanitz, 1998 .

Transition-state energy and geometry, exothermicity, and van der Waals wells on the F + H2 --> FH + H ground-state surface calculated at the r12-ACPF-2 level.

J. Simons, R. Gdanitz, W. Cardoen, 2006, The journal of physical chemistry. A.

F + H2 FH + H potential energy surface: Construction of the reference configuration state function space and MR-ACPF-2 results

J. Simons, R. Gdanitz, W. Cardoen, 2006 .

Geometries and stabilities of 3d-transition metal-cation benzene complexes, M+Bzn (M = Sc–Cu, n = 1, 2)

M. Levy, R. Gdanitz, S. Bililign, 2006 .

Ab Initio prediction of possible crystal structures for general organic molecules

R. Gdanitz, H. Karfunkel, 1992 .

A critical note on density functional theory studies on rare-gas dimers

Tanja van Mourik, Robert J. Gdanitz, R. Gdanitz, 2002 .

Calculation of Thermodynamical, Transport and Structural Properties of Neon in Liquid and Supercritical Phases by Molecular Dynamics Simulations Using an Accurate ab initio Pair Potential

R. Gdanitz, M. Venkatraj, H. Huber, 2003 .

Density functional study on the structure and stability of positive iron rare-gas complexes, Fe+Xn (X=Ar, Xe; n=1–6)

R. Gdanitz, S. Bililign, Nayana Vaval, 2003 .

Accurately solving the electronic Schrodinger equation of small atoms and molecules using explicitly correlated (r12-)MR-CI. VIII. Valence excited states of methylene (CH2).

R. Gdanitz, J. R. Flores, 2005, The Journal of chemical physics.

Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. III. Electron affinities of first-row atoms

Robert J. Gdanitz, R. Gdanitz, 1999 .

Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r 12-)MR-CI IV. The helium dimer (He 2)

R. Gdanitz, 1999 .

A formulation of multiple-reference CI with terms linear in the interelectronic distances

Robert J. Gdanitz, R. Gdanitz, 1993 .

Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. II. Ground-state energies of first-row atoms and positive atomic ions

Robert J. Gdanitz, R. Gdanitz, 1998 .

Registering the Amica electronic structure code in the Extensible Computational Chemistry Environment

Karen Schuchardt, Gary D. Black, Bruce J. Palmer, 2005, J. Comput. Chem..

A new version of the multireference averaged coupled‐pair functional (MR‐ACPF‐2)

Robert J. Gdanitz, R. Gdanitz, 2001 .

Accurately solving the electronic Schrödinger equation of atoms and molecules by extrapolating to the basis set limit. I. The helium dimer (He2)

R. Gdanitz, 2000 .

Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. VII. The hydrogen fluoride molecule.

R. Gdanitz, W. Cardoen, 2005, The Journal of chemical physics.

Monte Carlo simulations of vapor–liquid equilibria of neon using an accurate ab initio pair potential

R. Gdanitz, M. Venkatraj, H. Huber, 2004 .

Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI: the ground state potential energy curve of N2

Robert J. Gdanitz, R. Gdanitz, 1998 .

The ab initio prediction of yet unknown molecular crystal structures by solving the crystal packing problem

F. Leusen, R. Gdanitz, H. Karfunkel, 1994 .

The performance of the multireference Brillouin–Wigner coupled cluster singles and doubles method on the insertion of Be into H2

J. Pittner, R. Gdanitz, P. Čársky, 2004 .

An accurate interaction potential for neon dimer (Ne2)

Robert J. Gdanitz, R. Gdanitz, 2001 .

Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase

J. Simons, T. Windus, R. Gdanitz, 2004 .

B. Rohde, H. R. Karfunkel, Robert J. Gdanitz, 1993, J. Comput. Chem..