Anders S. Christensen
Anders S. Christensen
Universität Basel, Switzerland
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Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
AS Christensen, T Kubař, Q Cui, M Elstner
Chemical reviews 116 (9), 5301-5337, 2016
Alchemical and structural distribution based representation for universal quantum machine learning
FA Faber, AS Christensen, B Huang, OA von Lilienfeld
The Journal of Chemical Physics 148 (24), 241717, 2018
Operators in quantum machine learning: Response properties in chemical space
AS Christensen, FA Faber, OA von Lilienfeld
The Journal of Chemical Physics 150 (6), 064105, 2019
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
AS Christensen, M Elstner, Q Cui
The Journal of chemical physics 143 (8), 084123, 2015
A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules
L Cheng, M Welborn, AS Christensen, TF Miller III
The Journal of Chemical Physics 150 (13), 131103, 2019
PHAISTOS: A framework for Markov Chain Monte Carlo simulation and inference of protein structure
W Boomsma, J Frellsen, T Harder, S Bottaro, KE Johansson, P Tian, ...
Journal of computational chemistry 34 (19), 1697-1705, 2013
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
QML: A Python toolkit for quantum machine learning
AS Christensen, FA Faber, B Huang, LA Bratholm, A Tkatchenko, ...
URL https://github. com/qmlcode/qml, 2017
DFTB3 parametrization for copper: the importance of orbital angular momentum dependence of hubbard parameters
M Gaus, H Jin, D Demapan, AS Christensen, P Goyal, M Elstner, Q Cui
Journal of chemical theory and computation 11 (9), 4205-4219, 2015
FCHL revisited: faster and more accurate quantum machine learning
AS Christensen, LA Bratholm, FA Faber, O Anatole von Lilienfeld
The Journal of Chemical Physics 152 (4), 044107, 2020
Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics
AS Christensen, TE Linnet, M Borg, W Boomsma, K Lindorff-Larsen, ...
PLoS One 8 (12), e84123, 2013
Definitive benchmark study of ring current effects on amide proton chemical shifts
AS Christensen, SPA Sauer, JH Jensen
Journal of Chemical Theory and Computation 7 (7), 2078-2084, 2011
Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program
C Steinmann, KL Blædel, AS Christensen, JH Jensen
PloS one 8 (7), e67725, 2013
Towards a barrier height benchmark set for biologically relevant systems
JC Kromann, AS Christensen, Q Cui, JH Jensen
PeerJ 4, e1994, 2016
ProCS15: A DFT-based chemical shift predictor for backbone and Cβ atoms in proteins
AS Larsen, LA Bratholm, AS Christensen, M Channir, JH Jensen
PeerJ 3, e1344, 2015
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
Bayesian inference of protein structure from chemical shift data
LA Bratholm, AS Christensen, T Hamelryck, JH Jensen
PeerJ 3, e861, 2015
Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method
AS Christensen, C Steinmann, DG Fedorov, JH Jensen
PloS one 9 (2), e88800, 2014
Operator quantum machine learning: Navigating the chemical space of response properties
AS Christensen, OA von Lilienfeld
CHIMIA International Journal for Chemistry 73 (12), 1028-1031, 2019
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
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