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F. Bohr

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†
2013 · Sébastien Canneaux, Frédéric Bohr, et al. · Journal of Computational Chemistry · 911
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Reaction and complex formation between OH radical and acetone
2001 · Gábor Vasvári, István Szilágyi, et al. · Physical Chemistry Chemical Physics · 53
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Theoretical study of photochemical processes involving singlet excited states of formaldehyde carbonyl oxide in the atmosphere
2002 · P Aplincourt, E Henon, et al. · Chemical Physics · 45
Tunneling in the reaction of acetone with OH
2006 · Françoise Caralp, Wendell Forst, et al. · Physical Chemistry Chemical Physics · 40
Features of the potential energy surface for the reaction of OH radical with acetone
2003 · Eric Henon, Sébastien Canneaux, et al. · Physical Chemistry Chemical Physics · 38
Studies of solvent effects using density functional theory. Co-operative interactions in H3N…HBr proton transfer
1994 · M.F. Ruiz-López, F. Bohr, et al. · Chemical Physics Letters · 38
Optical Properties from Density-Functional Theory
1996 · Mark E. Casida, Christine Jamorski, et al. · ACS symposium series · 35
Comparative ab initio MO investigation on the reactivity of the three NH(a1Δ), NH(X3Σ−) and NH2(X2B1) radical species in their bimolecular abstraction gas-phase reaction with the HN3 molecule
2000 · E Henon, F Bohr · Journal of Molecular Structure THEOCHEM · 32
Kinetics of Cu2O electrocrystallization under magnetic fields
2009 · Anne-Lise Daltin, Frédéric Bohr, et al. · Electrochimica Acta · 31
Structural and morphological modifications of the Co-thin films caused by magnetic field and pH variation
2012 · Agnieszka Franczak, Alexandra Levesque, et al. · Applied Surface Science · 30
Theoretical study of the reaction OH + acetone: a possible kinetic effect of the presence of water?
2004 · Sébastien Canneaux, Nathalie Sokolowski-Gomez, et al. · Physical Chemistry Chemical Physics · 28
Degradation of three oxygenated alkoxy radicals of atmospheric interest: HOCH 2 O˙, CH 3 OCH 2 O˙, CH 3 OCH 2 OCH 2 O˙. RRKM theoretical study of the β-C–H bond scission and the 1,6-isomerisation kinetics
2003 · E. Henon, F. Bohr, et al. · Physical Chemistry Chemical Physics · 27
Absorption cross-sections and lifetime of the 3A2 `metastable' state of ozone
1998 · D. Inard, A.J. Bouvier, et al. · Chemical Physics Letters · 23
Structure of isolated and solvated peroxyl radicals
1999 · P. Aplincourt, M. F. Ruiz-L�pez, et al. · Journal of Computational Chemistry · 22
Thymus satureoides Oil as Green Corrosion Inhibitor for 316L Stainless Steel in 3% NaCl: Experimental and Theoretical Studies
2023 · Florica Simescu-Lazar, Soukaina Slaoui, et al. · Lubricants · 19
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Accommodation of ethanol, acetone and benzaldehyde by the liquid–vapor interface of water: A molecular dynamics study
2006 · Sébastien Canneaux, Jean-Christophe Soetens, et al. · Chemical Physics · 15
In silico study of MMP inhibition
2009 · Matthieu Rouffet, Clément Denhez, et al. · Organic & Biomolecular Chemistry · 14
Features of the potential energy surface for the reaction of HO2 radical with acetone
2006 · T. Cours, S. Canneaux, et al. · International Journal of Quantum Chemistry · 14
Rate Constants for the Reactions of CH3O with Cyclohexane, Cyclohexene, and 1,4-Cyclohexadiene: Variable Temperature Experiments and Theoretical Comparison of Addition and H-Abstraction Channels
2001 · Nathalie Gomez, Eric Hénon, et al. · The Journal of Physical Chemistry A · 14
Theoretical study of the peroxy radicals RO2 self-reaction: Structures and stabilization energies of the intermediate RO4R for various R
1999 · F. Bohr, E. Henon, et al. · International Journal of Quantum Chemistry · 14
Comparison of Various Quantum Chemistry Methods for the Computation of Equilibrium Constants
1998 · Frédéric Bohr, Eric Henon · The Journal of Physical Chemistry A · 14
Theoretical study of the methyl peroxy self-reaction: the intermediate structure
1997 · E. Henon, F. Bohr, et al. · Chemical Physics Letters · 14
A multiple-scattering approach to the study of X-ray absorption spectra of anatase and rutile
1993 · F. Bohr, M. F. Ruiz-L�pez, et al. · Catalysis Letters · 13
Density functional studies of compounds involved in atmospheric chemistry: nitrogen oxides
1998 · P. Aplincourt, F. Bohr, et al. · Journal of Molecular Structure THEOCHEM · 12
Density Functional calculations for some hydrogen-bonded systems. Influence of a dielectric surrounding
1995 · Y. Jeanvoine, F. Bohr, et al. · Canadian Journal of Chemistry · 12
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Works count: 40
Citation count: 1,545
H-index: 15
I10-index: 26
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