Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

Efficient hybrid evolutionary optimization of interatomic potential models

(2010) W. Michael Brown et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Docking, virtual high throughput screening and in silico fragment-based drug design

(2009) Vincent Zoete et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

A combining rule calculation of the ground state van der Waals potentials of the mercury rare-gas complexes

(2009) X. W. Sheng et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory

(2009) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Blind docking of 260 protein-ligand complexes with EADock 2.0

(2009) Aurélien Grosdidier et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Self-Consistent Polarization Density Functional Theory: Application to Argon†

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Cooperativity in noncovalent interactions of biologically relevant molecules

(2009) Jens Antony et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

(2009) Xinguo Ren et al.   PHYSICAL REVIEW B

Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects

(2009) Michael Rohlfing et al.   PHYSICAL REVIEW LETTERS

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach

(2008) Annamaria Fiethen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy

(2008) Jiří Černý et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dipole oscillator strength distributions, properties and dispersion energies for the dimethyl, diethyl and methyl-propyl ethers

(2008) Ashok Kumar et al.   MOLECULAR PHYSICS

Lattice match in density functional calculations: ice Ih vs. β-AgI

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B

Growth of multilayer ice films and the formation of cubic ice imaged with STM

(2008) Konrad Thürmer et al.   PHYSICAL REVIEW B

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS

Polarizable and Nonpolarizable Force Fields for Alkyl Nitrates

(2007) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B