Atomistic Structure of Cobalt-Phosphate Nanoparticles for Catalytic Water Oxidation
ACS NANO, 6, 10497 (2012)
Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 2535 (2011)
Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 13162 (2011)
The Energy Gap as a Universal Reaction Coordinate for the Simulation of Chemical Reactions
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 7867 (2009)
Tracing the Entropy along a Reactive Pathway: The Energy As a Generalized Reaction Coordinate
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2193 (2009)
Vacancy-vacancy interaction and oxygen diffusion in stabilized cubic ZrO2 from first principles
PHYSICAL REVIEW B, 78, 094301 (2008)
The conformational free energy landscape of beta-D-glucopyranose. implications for substrate preactivation in beta-glucoside hydrolases
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 10686 (2007)
"Site binding" of Ca2+ ions to polyacrylates in water: A molecular dynamics study of coiling and aggregation
MACROMOLECULES, 40, 3437 (2007)
Free energy ab initio metadynamics: A new tool for the theoretical study of organometallic reactivity? Example of the C-C and C-H reductive eliminations from platinum(IV) complexes
ORGANOMETALLICS, 26, 1241 (2007)
Dissociation mechanism of acetic acid in water
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 11318 (2006)
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 4, 985 (2005)
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
JOURNAL OF PHYSICAL CHEMISTRY B, 109, 6676 (2005)
Azulene-to-naphthalene rearrangement: The Car-Parrinello metadynamics method explores various mechanisms
CHEMPHYSCHEM, 5, 1558 (2004)
Correlations among hydrogen bonds in liquid water
PHYSICAL REVIEW LETTERS, 93, 087801 (2004)
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126, 9492 (2004)
QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water
CHEMPHYSCHEM, 4, 1177 (2003)