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Anders S. Christensen
Anders S. Christensen
Quantum Consulting by Christensen
Bestätigte E-Mail-Adresse bei unibas.ch - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
4292016
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
4002018
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
2882020
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
1272019
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
1262019
On the role of gradients for machine learning of molecular energies and forces
AS Christensen, OA von Lilienfeld
Machine Learning: Science and Technology 1 (4), 045018, 2020
1162020
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
882017
Neural networks and kernel ridge regression for excited states dynamics of CH2NH: From single-state to multi-state representations and multi-property machine learning models
J Westermayr, FA Faber, AS Christensen, OA von Lilienfeld, ...
Machine Learning: Science and Technology 1 (2), 025009, 2020
712020
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
AS Christensen, SK Sirumalla, Z Qiao, MB O’Connor, DGA Smith, F Ding, ...
The Journal of Chemical Physics 155 (20), 204103, 2021
652021
# COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ...
The international journal of high performance computing applications 37 (1 …, 2023
622023
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
612015
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
582014
An assessment of the structural resolution of various fingerprints commonly used in machine learning
B Parsaeifard, DS De, AS Christensen, FA Faber, E Kocer, S De, J Behler, ...
Machine Learning: Science and Technology 2 (1), 015018, 2021
552021
An assessment of the structural resolution of various fingerprints commonly used in machine learning
B Parsaeifard, DS De, AS Christensen, FA Faber, E Kocer, S De, J Behler, ...
Machine Learning: Science and Technology 2 (1), 015018, 2021
552021
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
482013
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
Z Qiao, AS Christensen, M Welborn, FR Manby, A Anandkumar, ...
Proceedings of the National Academy of Sciences 119 (31), e2205221119, 2022
452022
Charge and exciton transfer simulations using machine-learned Hamiltonians
M Krämer, PM Dohmen, W Xie, D Holub, AS Christensen, M Elstner
Journal of chemical theory and computation 16 (7), 4061-4070, 2020
382020
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
382015
Unite: Unitary n-body tensor equivariant network with applications to quantum chemistry
Z Qiao, AS Christensen, M Welborn, FR Manby, A Anandkumar, ...
arXiv preprint arXiv:2105.14655 3, 2021
342021
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
282013
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