Geometry optimizations in the zero order regular approximation for relativistic effects

Erik van Lenthe, Andreas W. Ehlers, Evert-Jan Baerends

The Journal of Chemical Physics

Numerical AnalysisEngineeringVariational AnalysisGeometryGauge Dependence Problems +20

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

Benoı̂t Champagne, Éric A. Perpète, Denis Jacquemin, +5

The Journal of Physical Chemistry A

EngineeringDipole MomentComputational ChemistryChemistryMolecular Dynamics +15

Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An <i>ab initio</i> investigation of polyacetylene chains

Benoı̂t Champagne, Éric A. Perpète, S. J. A. van Gisbergen, +5

The Journal of Chemical Physics

EngineeringComputational ChemistryChemistryConjugated OligomersXc Potentials +14

Reactive and Nonreactive Scattering of H ₂ from a Metal Surface Is Electronically Adiabatic

Pablo Nieto, E. Pijper, Daniel Barredo, +5

Science

EngineeringComputational ChemistryChemistryMolecular HydrogenPhysics +14

Quantum Theory of Dissociative Chemisorption on Metal Surfaces

Geert–Jan Kroes, Evert-Jan Baerends, Matthias Scheffler, +1

Accounts of Chemical Research

EngineeringComputational ChemistryChemistryGas-surface Reaction DynamicsMolecular Dynamics +15

The distributed ASCI Supercomputer project

Henri E. Bal, R.A.F. Bhoedjang, Rutger F. H. Hofman, +46

ACM SIGOPS Operating Systems Review

Cluster ComputingEngineeringComputer ArchitectureDistributed Data ProcessingSupercomputer Architecture +15

Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001)

Jonathan Vincent, R. A. Olsen, Geert–Jan Kroes, +2

The Journal of Chemical Physics

Molecular KineticsEngineeringPhysicsNatural SciencesChemisorption +12

Rotational effects in six-dimensional quantum dynamics for reaction of H2 on Cu(100)

Drew A. McCormack, Geert–Jan Kroes, R. A. Olsen, +2

The Journal of Chemical Physics

EngineeringDissociative AdsorptionComputational ChemistryChemistryElectronic Structure +16

The First Theoretical and Experimental Proof of Polythiocarbamatozinc(II) Complexes, Catalysts for Sulfur Vulcanization

P. J. Nieuwenhuizen, Andreas W. Ehlers, Johannes W. Hofstraat, +4

Chemistry - A European Journal

EngineeringOrganic ChemistryChemistryChemical EngineeringExperimental Proof +14

Photodissociation of the Phosphine-Substituted Transition Metal Carbonyl Complexes Cr(CO)₅L and Fe(CO)₄L:  A Theoretical Study

T. P. M. Goumans, Andreas W. Ehlers, Marc C. van Hemert, +3

Journal of the American Chemical Society

EngineeringInorganic PhotochemistryChemistryElectronic Excited StateChemical Engineering +15