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A dimer method for finding saddle points on high dimensional potential surfaces using only first derivativesCombined experimental and theoretical study on the nature and the metastable decay pathways of the amino acid ion fragment [M-H]-.Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase.Simulation of surface processes.Charge localization in a diamine cation provides a test of energy functionals and self-interaction correctionMagnetic exchange force microscopy: theoretical analysis of induced magnetization reversals.Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states.Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.Unitary Optimization of Localized Molecular Orbitals.Theoretical studies of atomic-scale processes relevant to crystal growth.A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001).Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations.Self-interaction corrected density functional calculations of molecular Rydberg states.Theory and Applications of Generalized Pipek-Mezey Wannier Functions.Molecular rearrangement reactions in the gas phase triggered by electron attachment.Fundamentals: general discussion.Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.Nudged elastic band calculations accelerated with Gaussian process regression.Improved Minimum Mode Following Method for Finding First Order Saddle Points.Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg-Excited N-Methyl Morpholine.Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier.Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals.Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals.Size and shape dependence of thermal spin transitions in nanoislands.The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules.Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution.Coherence in nonradiative transitions: internal conversion in Rydberg-excited N-methyl and N-ethyl morpholine.Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange.Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode.Long-timescale simulations of diffusion in molecular solids.Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal.Efficient evaluation of atom tunneling combined with electronic structure calculations.Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs.Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular Anion.Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals.Transition state theory approach to polymer escape from a one dimensional potential well.Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111).Cleavage and recovery of molecular water in silica.
P50
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P50
description
onderzoeker
@nl
researcher, University of Iceland
@en
name
Hannes Jónsson
@ast
Hannes Jónsson
@da
Hannes Jónsson
@de
Hannes Jónsson
@en
Hannes Jónsson
@es
Hannes Jónsson
@fo
Hannes Jónsson
@fr
Hannes Jónsson
@is
Hannes Jónsson
@kl
Hannes Jónsson
@nb
type
label
Hannes Jónsson
@ast
Hannes Jónsson
@da
Hannes Jónsson
@de
Hannes Jónsson
@en
Hannes Jónsson
@es
Hannes Jónsson
@fo
Hannes Jónsson
@fr
Hannes Jónsson
@is
Hannes Jónsson
@kl
Hannes Jónsson
@nb
prefLabel
Hannes Jónsson
@ast
Hannes Jónsson
@da
Hannes Jónsson
@de
Hannes Jónsson
@en
Hannes Jónsson
@es
Hannes Jónsson
@fo
Hannes Jónsson
@fr
Hannes Jónsson
@is
Hannes Jónsson
@kl
Hannes Jónsson
@nb
P214
P244
P1053
G-2267-2013
P106
P1960
c72NG_sAAAAJ
P21
P213
0000 0000 3091 7881
P214
P244
P31
P3829
P496
0000-0001-8285-5421
P735
P7859
lccn-n87150573