E-LIB Suche - Ergebnisse für: Bratholm, Lars A.

1

A community-powered search of machine learning strategy spa..:

Bratholm, Lars A. ; Gerrard, Will ; Anderson, Brandon...
PLOS ONE. 16 (2021) 7 - p. e0253612 , 2021

Link: https://doi.org/10.1371/..

2

IMPRESSION – prediction of NMR parameters for 3-dimensional..:

Gerrard, Will ; Bratholm, Lars A. ; Packer, Martin J....
Chemical Science. 11 (2020) 2 - p. 508-515 , 2020

Link: https://doi.org/10.1039/..

3

Training atomic neural networks using fragment-based data g..:

Amabilino, Silvia ; Bratholm, Lars A. ; Bennie, Simon J...
The Journal of Chemical Physics. 153 (2020) 15 - p. , 2020

Link: https://doi.org/10.1063/..

4

FCHL revisited: Faster and more accurate quantum machine le..:

Christensen, Anders S. ; Bratholm, Lars A. ; Faber, Felix A..
The Journal of Chemical Physics. 152 (2020) 4 - p. , 2020

Link: https://doi.org/10.1063/..

5

Low dimensional representations along intrinsic reaction co..:

Hare, Stephanie R. ; Bratholm, Lars A. ; Glowacki, David R..
Chemical Science. 10 (2019) 43 - p. 9954-9968 , 2019

Link: https://doi.org/10.1039/..

6

Training Neural Nets To Learn Reactive Potential Energy Sur..:

Amabilino, Silvia ; Bratholm, Lars A. ; Bennie, Simon J....
The Journal of Physical Chemistry A. 123 (2019) 20 - p. 4486-4499 , 2019

Link: https://doi.org/10.1021/..

7

Protein structure refinement using a quantum mechanics-base..:

Bratholm, Lars A. ; Jensen, Jan H.
Chemical Science. 8 (2017) 3 - p. 2061-2072 , 2017

Link: https://doi.org/10.1039/..

8

ProCS15: a DFT-based chemical shift predictor for backbone ..:

Larsen, Anders S. ; Bratholm, Lars A. ; Christensen, Anders S...
PeerJ. 3 (2015) - p. e1344 , 2015

Link: https://doi.org/10.7717/..

9

Automated Fragmentation Polarizable Embedding Density Funct..:

Steinmann, Casper ; Bratholm, Lars Andersen ; Olsen, Jógvan Magnus Haugaard.
Journal of Chemical Theory and Computation. 13 (2017) 2 - p. 525-536 , 2017

Link: https://doi.org/10.1021/..

10

IMPRESSION – prediction of NMR parameters for 3-dimensional..:

Gerrard, Will ; Bratholm, Lars A ; Packer, Martin J...
Gerrard , W , Bratholm , L A , Packer , M J , Mulholland , A J , Glowacki , D R & Butts , C P 2020 , ' IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy ' , Chemical Science , vol. 11 , no. 2 , pp. 508-515 . https://doi.org/10.1039/C9SC03854J. , 2020

Link: https://hdl.handle.net/1..

11

Training atomic neural networks using fragment-based data g..:

Amabilino, Silvia ; Bratholm, Lars A ; Bennie, Simon J..
http://arxiv.org/abs/2007.02824. , 2020

Link: http://arxiv.org/abs/200..

12

A community-powered search of machine learning strategy spa..:

Bratholm, Lars A ; Gerrard, Will ; Anderson, Brandon...
http://arxiv.org/abs/2008.05994. , 2020

Link: http://arxiv.org/abs/200..

13

FCHL revisited:Faster and more accurate quantum machine lea..:

Christensen, Anders S ; Bratholm, Lars A ; Faber, Felix A.
Christensen , A S , Bratholm , L A , Faber , F A & Anatole Von Lilienfeld , O 2020 , ' FCHL revisited : Faster and more accurate quantum machine learning ' , Journal of Chemical Physics , vol. 152 , no. 4 , 044107 (2020) . https://doi.org/10.1063/1.5126701. , 2020

Link: https://hdl.handle.net/1..

14

Low dimensional representations along intrinsic reaction co..:

Hare, Stephanie R ; Bratholm, Lars A ; Glowacki, David R.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6991188/. , 2019

Link: http://www.ncbi.nlm.nih...

15

Training Neural Nets to Learn Reactive Potential Energy Sur..:

Amabilino, Silvia ; Bratholm, Lars A ; Bennie, Simon J...
Amabilino , S , Bratholm , L A , Bennie , S J , Vaucher , A C , Reiher , M & Glowacki , D R 2019 , ' Training Neural Nets to Learn Reactive Potential Energy Surfaces using Interactive Quantum Chemistry in Virtual Reality ' , Journal of Physical Chemistry A , vol. 123 , no. 20 , pp. 4486-4499 . https://doi.org/10.1021/acs.jpca.9b01006. , 2019

Link: https://hdl.handle.net/1..