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Dietschreit, Johannes C.B.
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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