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Bučko, Tomáš
136  Ergebnisse:
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1

Importance of Dynamic Effects in Isobutanol to Linear Buten..:

Gešvandtnerová, Monika ; Raybaud, Pascal ; Chizallet, Céline.
ACS Catalysis.  14 (2024)  10 - p. 7478-7491 , 2024
Link: https://doi.org/10.1021/..
 
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2

Delta Machine Learning for Predicting Dielectric Properties..:

Grumet, Manuel ; von Scarpatetti, Clara ; Bučko, Tomáš.
The Journal of Physical Chemistry C.  128 (2024)  15 - p. 6464-6470 , 2024
Link: https://doi.org/10.1021/..
 
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3

Thermodynamics of the gas-phase dimerization of formic acid..:

Vrška, Dávid ; Pitoňák, Michal ; Bučko, Tomáš
The Journal of Chemical Physics.  160 (2024)  17 - p. , 2024
Link: https://doi.org/10.1063/..
 
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4

Machine learning thermodynamic perturbation theory offers a..:

Rey, Jérôme ; Badawi, Michael ; Rocca, Dario..
Catalysis Science & Technology.  , 2024
Link: https://doi.org/10.1039/..
 
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5

Investigating the role of dispersion corrections and anharm..:

Jaykhedkar, Namrata ; Bystrický, Roman ; Sýkora, Milan.
The Journal of Chemical Physics.  160 (2024)  1 - p. , 2024
Link: https://doi.org/10.1063/..
 
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6

Coupled cluster finite temperature simulations of periodic ..:

Herzog, Basile ; Gallo, Alejandro ; Hummel, Felix...
npj Computational Materials.  10 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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7

Reference‐Quality Free Energy Barriers in Catalysis from Ma..:

Rey, Jérôme ; Chizallet, Céline ; Rocca, Dario..
Angewandte Chemie.  136 (2023)  6 - p. , 2023
Link: https://doi.org/10.1002/..
 
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8

Interactions of Urea Surfaces with Water as Relative Humidi..:

Eisa, Mohamed ; Ragauskaitė, Dovilė ; Shi, Jingming...
ACS Earth and Space Chemistry.  7 (2023)  10 - p. 2139-2153 , 2023
Link: https://doi.org/10.1021/..
 
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9

How the Temperature and Composition Govern the Structure an..:

Jaykhedkar, Namrata ; Bystrický, Roman ; Sýkora, Milan.
Inorganic Chemistry.  62 (2023)  31 - p. 12480-12492 , 2023
Link: https://doi.org/10.1021/..
 
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10

Reference‐Quality Free Energy Barriers in Catalysis from Ma..:

Rey, Jérôme ; Chizallet, Céline ; Rocca, Dario..
Angewandte Chemie International Edition.  63 (2023)  6 - p. , 2023
Link: https://doi.org/10.1002/..
 
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11

Anharmonic Correction to Free Energy Barriers from DFT-Base..:

Amsler, Jonas ; Plessow, Philipp N. ; Studt, Felix.
Journal of Chemical Theory and Computation.  19 (2023)  9 - p. 2455-2468 , 2023
Link: https://doi.org/10.1021/..
 
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12

Assessing the Accuracy of Machine Learning Thermodynamic Pe..:

Herzog, Basile ; Chagas da Silva, Maurício ; Casier, Bastien...
Journal of Chemical Theory and Computation.  18 (2022)  3 - p. 1382-1394 , 2022
Link: https://doi.org/10.1021/..
 
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13

Understanding the structure-band gap relationship in SrZrS3..:

Jaykhedkar, Namrata ; Bystrický, Roman ; Sýkora, Milan.
Journal of Materials Chemistry C.  10 (2022)  33 - p. 12032-12042 , 2022
Link: https://doi.org/10.1039/..
 
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14

Multiscale Modeling as a Tool for the Prediction of Catalyt..:

Schweitzer, Jean-Marc ; Rey, Jérôme ; Bignaud, Charles...
ACS Catalysis.  12 (2022)  2 - p. 1068-1081 , 2022
Link: https://doi.org/10.1021/..
 
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15

Effect of molecular impurities on properties of clean and c..:

Said, Halima ; Bučko, Tomáš
Applied Surface Science.  605 (2022)  - p. 154706 , 2022
Link: https://doi.org/10.1016/..
 
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