Jimmy Charnley Kromann
TitleCited byYear
A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
JC Kromann, AS Christensen, C Steinmann, M Korth, JH Jensen
PeerJ 2, e449, 2014
The molecule calculator: a web application for fast quantum mechanics-based estimation of molecular properties
JH Jensen, JC Kromann
Journal of Chemical Education 90 (8), 1093-1095, 2013
Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions
JC Kromann, JH Jensen, M Kruszyk, M Jessing, M JÝrgensen
Chemical Science, 2017
Prediction of pKa values using the PM6 semiempirical method
JC Kromann, F Larsen, H Moustafa, JH Jensen
PeerJ 4, e2335, 2016
Towards a barrier height benchmark set for biologically relevant systems
JC Kromann, AS Christensen, Q Cui, JH Jensen
PeerJ 4, e1994, 2016
Empirical corrections and pair interaction energies in the fragment molecular orbital method
DG Fedorov, JC Kromann, JH Jensen
Chemical Physics Letters 706, 328-333, 2018
Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods
JC Kromann, A Welford, AS Christensen, JH Jensen
Acs Omega 3 (4), 4372-4377, 2018
Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods
AS Christensen, JC Kromann, JH Jensen, Q Cui
The Journal of chemical physics 147 (16), 161704, 2017
Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods
JC Kromann, C Steinmann, JH Jensen
The Journal of chemical physics 149 (10), 104102, 2018
Towards Automated and Accurate Predictions of Chemical Reactivity Using Semi-Empirical Quantum Chemistry
JC Kromann
Department of Chemistry, Faculty of Science, University of Copenhagen, 2017
New methods for computational drug design
JC Kromann
PeerJ PrePrints 3, e799v1, 2015
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
JC Kromann
https://github.com/charnley/rmsd, 2014
The molecule calculator
JH Jensen, JC Kromann
Journal of Chemical Education, 2013
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Articles 1–13