Vebjørn Bakken

The <scp>D</scp>alton quantum chemistry program system

Kęstutis Aidas, Celestino Angeli, Keld L. Bak et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2013 · 1.5K citations · Full text

The efficient optimization of molecular geometries using redundant internal coordinates

Vebjørn Bakken, Trygve Helgaker · The Journal of Chemical Physics · 2002 · 152 citations

Natural Sciences, Medicine, Wilson B Matrix +15

<i>Ab initio</i> classical trajectories on the Born–Oppenheimer surface: Updating methods for Hessian-based integrators

Vebjørn Bakken, John M. Millam, H. Bernhard Schlegel · The Journal of Chemical Physics · 1999 · 139 citations

Numerical Analysis, Hessian-based Integrators, Engineering +16

Experimental and theoretical studies of gas phase NO3 and OH radical reactions with formaldehyde, acetaldehyde and their isotopomersElectronic supplementary information (ESI) available: program package FACSIMILE for simulation of the complex set of reactions and the kinetics of the reactor system. Kinetic data from the acetaldehyde studies, the spectral ranges and the compounds included in the subtraction procedures, and a full report of the statistical analyses. Calculated energies of the reactants, intermediate stationary points of the potential energy surface, and the products. Calculated vibrational wavenumbers of the reactants and transition states. See http://www.rsc.org/suppdata/cp/b2/b211234p/

Barbara D’Anna, Vebjørn Bakken, J.A. Beukes et al. · Physical Chemistry Chemical Physics · 2003 · 81 citations

A Single Transition State Serves Two Mechanisms: An ab Initio Classical Trajectory Study of the Electron Transfer and Substitution Mechanisms in Reactions of Ketyl Radical Anions with Alkyl Halides

Vebjørn Bakken, David Danovich, Sason Shaik et al. · Journal of the American Chemical Society · 2000 · 75 citations