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Hermes, Matthew R.
796  Ergebnisse:
Personensuche X
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1

Analytic Nuclear Gradients for Complete Active Space Linear..:

Hennefarth, Matthew R. ; Hermes, Matthew R. ; Truhlar, Donald G..
Journal of Chemical Theory and Computation.  , 2024
Link: https://doi.org/10.1021/..
 
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2

Minimum-Energy Conical Intersections by Compressed Multista..:

Calio, Paul B. ; Hermes, Matthew R. ; Bao, Jie J....
The Journal of Physical Chemistry A.  128 (2024)  9 - p. 1698-1706 , 2024
Link: https://doi.org/10.1021/..
 
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3

Core Binding Energy Calculations: A Scalable Approach with ..:

Jangid, Bhavnesh ; Hermes, Matthew R. ; Gagliardi, Laura
The Journal of Physical Chemistry Letters.  15 (2024)  22 - p. 5954-5963 , 2024
Link: https://doi.org/10.1021/..
 
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4

State Preparation in Quantum Algorithms for Fragment-Based ..:

D'Cunha, Ruhee ; Otten, Matthew ; Hermes, Matthew R...
Journal of Chemical Theory and Computation.  , 2024
Link: https://doi.org/10.1021/..
 
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5

Automatic State Interaction with Large Localized Active Spa..:

Agarawal, Valay ; King, Daniel S. ; Hermes, Matthew R..
Journal of Chemical Theory and Computation.  20 (2024)  11 - p. 4654-4662 , 2024
Link: https://doi.org/10.1021/..
 
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6

Density Matrix Embedding Using Multiconfiguration Pair-Dens..:

Mitra, Abhishek ; Hermes, Matthew R. ; Gagliardi, Laura
Journal of Chemical Theory and Computation.  19 (2023)  12 - p. 3498-3508 , 2023
Link: https://doi.org/10.1021/..
 
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7

Understanding Antiferromagnetic and Ligand Field Effects on..:

Sarkar, Arup ; Hermes, Matthew R. ; Cramer, Christopher J...
Journal of the American Chemical Society.  145 (2023)  41 - p. 22394-22402 , 2023
Link: https://doi.org/10.1021/..
 
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8

Optical Properties of Neutral F Centers in Bulk MgO with De..:

Verma, Shreya ; Mitra, Abhishek ; Jin, Yu...
The Journal of Physical Chemistry Letters.  14 (2023)  34 - p. 7703-7710 , 2023
Link: https://doi.org/10.1021/..
 
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9

Linearized Pair-Density Functional Theory:

Hennefarth, Matthew R. ; Hermes, Matthew R. ; Truhlar, Donald G..
Journal of Chemical Theory and Computation.  19 (2023)  11 - p. 3172-3183 , 2023
Link: https://doi.org/10.1021/..
 
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10

A Perspective on Sustainable Computational Chemistry Softwa..:

Di Felice, Rosa ; Mayes, Maricris L. ; Richard, Ryan M....
Journal of Chemical Theory and Computation.  19 (2023)  20 - p. 7056-7076 , 2023
Link: https://doi.org/10.1021/..
 
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11

Local Excitations of a Charged Nitrogen Vacancy in Diamond ..:

Haldar, Soumi ; Mitra, Abhishek ; Hermes, Matthew R..
The Journal of Physical Chemistry Letters.  14 (2023)  18 - p. 4273-4280 , 2023
Link: https://doi.org/10.1021/..
 
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12

Localized Active Space-State Interaction: a Multireference ..:

Pandharkar, Riddhish ; Hermes, Matthew R. ; Cramer, Christopher J..
Journal of Chemical Theory and Computation.  18 (2022)  11 - p. 6557-6566 , 2022
Link: https://doi.org/10.1021/..
 
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13

Electronic structure of strongly correlated systems: recent..:

Zhou, Chen ; Hermes, Matthew R. ; Wu, Dihua...
Chemical Science.  13 (2022)  26 - p. 7685-7706 , 2022
Link: https://doi.org/10.1039/..
 
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14

Localized Quantum Chemistry on Quantum Computers:

Otten, Matthew ; Hermes, Matthew R. ; Pandharkar, Riddhish...
Journal of Chemical Theory and Computation.  18 (2022)  12 - p. 7205-7217 , 2022
Link: https://doi.org/10.1021/..
 
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15

Analytic gradients for compressed multistate pair-density f..:

Bao, Jie J. ; Hermes, Matthew R. ; Scott, Thais R....
Molecular Physics.  120 (2022)  19-20 - p. , 2022
Link: https://doi.org/10.1080/..
 
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