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Dietschreit, Johannes C.B.
30
results:
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Online (30)
Mediatypes
Articles (Online) (22)
OpenAccess-fulltext (8)
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1
Systematic QM/MM Study for Predicting 31P NMR Chemical Shif..:
Szántó, Judit Katalin
;
Dietschreit, Johannes C. B.
;
Shein, Mikhail
..
Journal of Chemical Theory and Computation. 20 (2024) 6 - p. 2433-2444 , 2024
Link:
https://doi.org/10.1021/..
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2
QM/MM Free Energy Calculations of Long-Range Biological Pro..:
Pöverlein, Maximilian C.
;
Hulm, Andreas
;
Dietschreit, Johannes C. B.
...
Journal of Chemical Theory and Computation. 20 (2024) 13 - p. 5751-5762 , 2024
Link:
https://doi.org/10.1021/..
?
3
Learning Collective Variables with Synthetic Data Augmentat..:
Yang, Soojung
;
Nam, Juno
;
Dietschreit, Johannes C. B.
.
Journal of Chemical Theory and Computation. 20 (2024) 15 - p. 6559-6568 , 2024
Link:
https://doi.org/10.1021/..
?
4
Single-model uncertainty quantification in neural network p..:
Tan, Aik Rui
;
Urata, Shingo
;
Goldman, Samuel
..
npj Computational Materials. 9 (2023) 1 - p. , 2023
Link:
https://doi.org/10.1038/..
?
5
Learning pair potentials using differentiable simulations:
Wang, Wujie
;
Wu, Zhenghao
;
Dietschreit, Johannes C. B.
.
The Journal of Chemical Physics. 158 (2023) 4 - p. , 2023
Link:
https://doi.org/10.1063/..
?
6
Entropy and Energy Profiles of Chemical Reactions:
Dietschreit, Johannes C. B.
;
Diestler, Dennis J.
;
Gómez-Bombarelli, Rafael
Journal of Chemical Theory and Computation. , 2023
Link:
https://doi.org/10.1021/..
?
7
Exponential averaging versus umbrella sampling for computin..:
Dietschreit, Johannes C. B.
;
von der Esch, Beatriz
;
Ochsenfeld, Christian
Physical Chemistry Chemical Physics. 24 (2022) 13 - p. 7723-7731 , 2022
Link:
https://doi.org/10.1039/..
?
8
Statistically optimal analysis of the extended-system adapt..:
Hulm, Andreas
;
Dietschreit, Johannes C. B.
;
Ochsenfeld, Christian
The Journal of Chemical Physics. 157 (2022) 2 - p. , 2022
Link:
https://doi.org/10.1063/..
?
9
Development of hetero-triaryls as a new chemotype for subty..:
Glas, Carina
;
Naydenova, Eli
;
Lechner, Severin
...
European Journal of Medicinal Chemistry. 240 (2022) - p. 114594 , 2022
Link:
https://doi.org/10.1016/..
?
10
How to obtain reaction free energies from free-energy profi..:
Dietschreit, Johannes C. B.
;
Diestler, Dennis J.
;
Ochsenfeld, Christian
The Journal of Chemical Physics. 156 (2022) 11 - p. , 2022
Link:
https://doi.org/10.1063/..
?
11
Accelerating Hybrid Density Functional Theory Molecular Dyn..:
Laqua, Henryk
;
Dietschreit, Johannes C. B.
;
Kussmann, Jörg
.
Journal of Chemical Theory and Computation. 18 (2022) 10 - p. 6010-6020 , 2022
Link:
https://doi.org/10.1021/..
?
12
From free-energy profiles to activation free energies:
Dietschreit, Johannes C. B.
;
Diestler, Dennis J.
;
Hulm, Andreas
..
The Journal of Chemical Physics. 157 (2022) 8 - p. , 2022
Link:
https://doi.org/10.1063/..
?
13
Predicting 19F NMR Chemical Shifts: A Combined Computationa..:
Dietschreit, Johannes C. B.
;
Wagner, Annika
;
Le, T. Anh
...
Angewandte Chemie. 132 (2020) 31 - p. 12769-12773 , 2020
Link:
https://doi.org/10.1002/..
?
14
Predicting 19F NMR Chemical Shifts: A Combined Computationa..:
Dietschreit, Johannes C. B.
;
Wagner, Annika
;
Le, T. Anh
...
Angewandte Chemie International Edition. 59 (2020) 31 - p. 12669-12673 , 2020
Link:
https://doi.org/10.1002/..
?
15
Important components for accurate hyperfine coupling consta..:
Vogler, Sigurd
;
Dietschreit, Johannes C. B.
;
Peters, Laurens D. M.
.
Molecular Physics. 118 (2020) 19-20 - p. , 2020
Link:
https://doi.org/10.1080/..
1-15