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Simmonett, Andrew C.
104  Ergebnisse:
Personensuche X
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1

Seamless integration of GEM, a density based-force field, f..:

Nochebuena, Jorge ; Simmonett, Andrew C. ; Cisneros, G. Andrés
The Journal of Chemical Physics.  160 (2024)  17 - p. , 2024
Link: https://doi.org/10.1063/..
 
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2

Implementing the spherical grids and treecode algorithm for..:

Gonzales, James E. ; Simmonett, Andrew C. ; Darden, Thomas A...
Biophysical Journal.  123 (2024)  3 - p. 427a-428a , 2024
Link: https://doi.org/10.1016/..
 
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3

OpenMM 8: Molecular Dynamics Simulation with Machine Learni..:

Eastman, Peter ; Galvelis, Raimondas ; Peláez, Raúl P....
The Journal of Physical Chemistry B.  128 (2023)  1 - p. 109-116 , 2023
Link: https://doi.org/10.1021/..
 
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4

MBX: A many-body energy and force calculator for data-drive..:

Riera, Marc ; Knight, Christopher ; Bull-Vulpe, Ethan F....
The Journal of Chemical Physics.  159 (2023)  5 - p. , 2023
Link: https://doi.org/10.1063/..
 
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5

Thermodynamic Decomposition of Solvation Free Energies with..:

Chen, Lieyang ; Cruz, Anthony ; Roe, Daniel R....
Journal of Chemical Theory and Computation.  17 (2021)  5 - p. 2714-2724 , 2021
Link: https://doi.org/10.1021/..
 
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6

A simplified charge projection scheme for long-range electr..:

Pan, Xiaoliang ; Nam, Kwangho ; Epifanovsky, Evgeny...
The Journal of Chemical Physics.  154 (2021)  2 - p. , 2021
Link: https://doi.org/10.1063/..
 
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7

Analytical Hessians for Ewald and particle mesh Ewald elect..:

Simmonett, Andrew C. ; Brooks, Bernard R.
The Journal of Chemical Physics.  154 (2021)  10 - p. , 2021
Link: https://doi.org/10.1063/..
 
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8

The Extended Eighth‐Shell method for periodic boundary cond..:

Prasad, Samarjeet ; Simmonett, Andrew C. ; Meana‐Pañeda, Rubén.
Journal of Computational Chemistry.  42 (2021)  19 - p. 1373-1383 , 2021
Link: https://doi.org/10.1002/..
 
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9

Semi-automated Optimization of the CHARMM36 Lipid Force Fie..:

Yu, Yalun ; Krämer, Andreas ; Venable, Richard M....
Journal of Chemical Theory and Computation.  17 (2021)  3 - p. 1562-1580 , 2021
Link: https://doi.org/10.1021/..
 
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10

A compression strategy for particle mesh Ewald theory:

Simmonett, Andrew C. ; Brooks, Bernard R.
The Journal of Chemical Physics.  154 (2021)  5 - p. , 2021
Link: https://doi.org/10.1063/..
 
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11

Quantum Chemistry Common Driver and Databases (QCDB) and Qu..:

Smith, Daniel G. A. ; Lolinco, Annabelle T. ; Glick, Zachary L....
The Journal of Chemical Physics.  155 (2021)  20 - p. , 2021
Link: https://doi.org/10.1063/..
 
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12

PSI4 1.4: Open-source software for high-throughput quantum ..:

Smith, Daniel G. A. ; Burns, Lori A. ; Simmonett, Andrew C....
The Journal of Chemical Physics.  152 (2020)  18 - p. , 2020
Link: https://doi.org/10.1063/..
 
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13

Interactions of Water and Alkanes: Modifying Additive Force..:

Krämer, Andreas ; Pickard IV, Frank C. ; Huang, Jing...
Journal of Chemical Theory and Computation.  15 (2019)  6 - p. 3854-3867 , 2019
Link: https://doi.org/10.1021/..
 
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14

Psi4NumPy: An Interactive Quantum Chemistry Programming Env..:

Smith, Daniel G. A. ; Burns, Lori A. ; Sirianni, Dominic A....
Journal of Chemical Theory and Computation.  14 (2018)  7 - p. 3504-3511 , 2018
Link: https://doi.org/10.1021/..
 
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15

Comparison of Additive and Polarizable Models with Explicit..:

Leonard, Alison N. ; Simmonett, Andrew C. ; Pickard IV, Frank C....
Journal of Chemical Theory and Computation.  14 (2018)  2 - p. 948-958 , 2018
Link: https://doi.org/10.1021/..
 
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