Jimmy Charnley Kromann
Jimmy Charnley Kromann
Bilinmeyen bağlantı
charnley.dk üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
332017
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
322014
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
302013
Prediction of pKa values using the PM6 semiempirical method
JC Kromann, F Larsen, H Moustafa, JH Jensen
PeerJ 4, e2335, 2016
172016
Towards a barrier height benchmark set for biologically relevant systems
JC Kromann, AS Christensen, Q Cui, JH Jensen
PeerJ 4, e1994, 2016
152016
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
142018
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
122018
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
102018
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
92017
QML: A Python Toolkit for Quantum Machine Learning, 2019
AS Christensen, LA Bratholm, S Amabilino, JC Kromann, FA Faber, ...
URL https://github. com/qmlcode/qml. Google Scholar There is no …, 0
9
Calculate root-mean-square deviation (RMSD) of two molecules using rotation
JC Kromann, L Bratholm
Xyz or Pdb Format: Charnley/Rmsd, 2019
52019
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
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
JC Kromann
https://github.com/charnley/rmsd, 2014
2014
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Makaleler 1–14