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Jimmy Charnley Kromann
Jimmy Charnley Kromann
Novartis Institutes for BioMedical Research
Bestätigte E-Mail-Adresse bei charnley.dk - Startseite
Titel
Zitiert von
Zitiert von
Jahr
Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions
JC Kromann, JH Jensen, M Kruszyk, M Jessing, M Jørgensen
Chemical Science, 2017
742017
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
592014
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), 2018
502018
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
502013
Prediction of pKa values using the PM6 semiempirical method
JC Kromann, F Larsen, H Moustafa, JH Jensen
PeerJ 4, e2335, 2016
362016
Towards a barrier height benchmark set for biologically relevant systems
JC Kromann, AS Christensen, Q Cui, JH Jensen
PeerJ 4, e1994, 2016
262016
Calculate Root-mean-square Deviation of Two Molecules Using Rotation
J Kromann, et al.
github.com/charnley/rmsd, 2013
24*2013
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
192018
Machine learning for fast, quantum mechanics-based approximation of drug lipophilicity
C Isert, JC Kromann, N Stiefl, G Schneider, RA Lewis
ACS omega 8 (2), 2046-2056, 2023
182023
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
162018
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), 2017
102017
Machine intelligence models for fast, quantum mechanics-based approximation of drug lipophilicity
R Lewis, C Isert, J Kromann, N Stiefl, G Schneider
ACS Omega, 2023
2023
Towards Automated and Accurate Predictions of Chemical Reactivity Using Semi-empirical Quantum Chemistry
JC Kromann
University of Copenhagen, Faculty of Science, Department of Chemistry, 2017
2017
New methods for computational drug design
JC Kromann
PeerJ PrePrints 3, e799v1, 2015
2015
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