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Beran, Gregory J. O.
170  Ergebnisse:
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1

The interplay of density functional selection and crystal s..:

Ramos, Sebastian A ; Mueller, Leonard J ; Beran, Gregory J. O.
Faraday Discussions.  , 2024
Link: https://doi.org/10.1039/..
 
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2

Do Models beyond Hybrid Density Functionals Increase the Ag..:

Iuliucci, Robbie J. ; Hartman, Joshua D. ; Beran, Gregory J. O.
The Journal of Physical Chemistry A.  127 (2023)  12 - p. 2846-2858 , 2023
Link: https://doi.org/10.1021/..
 
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3

Polymorphs, Solvatomorphs, Hydrate, and Perhydrate of Dabra..:

Rai, Sunil K. ; Gunnam, Anilkumar ; Beran, Gregory J. O...
Crystal Growth & Design.  23 (2023)  2 - p. 1179-1188 , 2023
Link: https://doi.org/10.1021/..
 
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4

Organic Crystal Packing Is Key to Determining the Photomech..:

Cook, Cameron J. ; Perry, Cody J. ; Beran, Gregory J. O.
The Journal of Physical Chemistry Letters.  14 (2023)  30 - p. 6823-6831 , 2023
Link: https://doi.org/10.1021/..
 
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5

Understanding the Impact of Halogenation on the Crystalline..:

Perry, Cody J. ; Beran, Gregory J. O.
Crystal Growth & Design.  23 (2023)  11 - p. 8352-8360 , 2023
Link: https://doi.org/10.1021/..
 
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6

Frontiers of molecular crystal structure prediction for pha..:

Beran, Gregory J. O.
Chemical Science.  14 (2023)  46 - p. 13290-13312 , 2023
Link: https://doi.org/10.1039/..
 
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7

A theoretical framework for the design of molecular crystal..:

Cook, Cameron J. ; Li, Wangxiang ; Lui, Brandon F....
Chemical Science.  14 (2023)  4 - p. 937-949 , 2023
Link: https://doi.org/10.1039/..
 
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8

Effect of Fluorination on the Polymorphism and Photomechani..:

Gately, Thomas J. ; Cook, Cameron ; Almuzarie, Raghad...
Crystal Growth & Design.  22 (2022)  12 - p. 7298-7307 , 2022
Link: https://doi.org/10.1021/..
 
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9

The interplay of intra- and intermolecular errors in modeli..:

Beran, Gregory J. O. ; Wright, Sarah E. ; Greenwell, Chandler.
The Journal of Chemical Physics.  156 (2022)  10 - p. , 2022
Link: https://doi.org/10.1063/..
 
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10

Spin-component-scaled and dispersion-corrected second-order..:

Greenwell, Chandler ; Řezáč, Jan ; Beran, Gregory J. O.
Physical Chemistry Chemical Physics.  24 (2022)  6 - p. 3695-3712 , 2022
Link: https://doi.org/10.1039/..
 
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11

Correcting π-delocalisation errors in conformational energi..:

Rana, Bhaskar ; Beran, Gregory J. O. ; Herbert, John M.
Molecular Physics.  121 (2022)  7-8 - p. , 2022
Link: https://doi.org/10.1080/..
 
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12

How many more polymorphs of ROY remain undiscovered:

Beran, Gregory J. O. ; Sugden, Isaac J. ; Greenwell, Chandler...
Chemical Science.  13 (2022)  5 - p. 1288-1297 , 2022
Link: https://doi.org/10.1039/..
 
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13

Predicting Density Functional Theory-Quality Nuclear Magnet..:

Unzueta, Pablo A. ; Greenwell, Chandler S. ; Beran, Gregory J. O.
Journal of Chemical Theory and Computation.  17 (2021)  2 - p. 826-840 , 2021
Link: https://doi.org/10.1021/..
 
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14

Bridging photochemistry and photomechanics with NMR crystal..:

Chalek, Kevin R. ; Dong, Xinning ; Tong, Fei...
Chemical Science.  12 (2021)  1 - p. 453-463 , 2021
Link: https://doi.org/10.1039/..
 
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15

Modeling Small Structural and Environmental Differences in ..:

Wang, Luther ; Elliott, Alexander B. ; Moore, Sean D....
ChemPhysChem.  22 (2021)  10 - p. 1008-1017 , 2021
Link: https://doi.org/10.1002/..
 
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