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Gagliardi, Laura
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1

QMMM 2023: A program for combined quantum mechanical and mo..:

Lin, Hai ; Zhang, Yan ; Pezeshki, Soroosh...
Computer Physics Communications.  295 (2024)  - p. 108987 , 2024
Link: https://doi.org/10.1016/..
 
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2

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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3

Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-..:

Jiang, Ningxin ; Darù, Andrea ; Kunstelj, Špela...
Journal of the American Chemical Society.  146 (2024)  17 - p. 12243-12252 , 2024
Link: https://doi.org/10.1021/..
 
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4

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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5

A US perspective on closing the carbon cycle to defossilize..:

Shaw, Wendy J. ; Kidder, Michelle K. ; Bare, Simon R....
Nature Reviews Chemistry.  8 (2024)  5 - p. 376-400 , 2024
Link: https://doi.org/10.1038/..
 
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6

Organic Reactivity Made Easy and Accurate with Automated Mu..:

Wardzala, Jacob J. ; King, Daniel S. ; Ogunfowora, Lawal..
ACS Central Science.  , 2024
Link: https://doi.org/10.1021/..
 
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7

Harvesting Water from Air with High-Capacity, Stable Furan-..:

Alawadhi, Ali H. ; Chheda, Saumil ; Stroscio, Gautam D....
Journal of the American Chemical Society.  146 (2024)  3 - p. 2160-2166 , 2024
Link: https://doi.org/10.1021/..
 
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8

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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9

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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10

Quantum-centric supercomputing for materials science: A per..:

Alexeev, Yuri ; Amsler, Maximilian ; Barroca, Marco Antonio...
Future Generation Computer Systems.  , 2024
Link: https://doi.org/10.1016/..
 
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11

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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12

Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C,..:

King, Daniel S. ; Wang, Fei ; Gerken, James B....
Journal of the American Chemical Society.  146 (2024)  5 - p. 3521-3530 , 2024
Link: https://doi.org/10.1021/..
 
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13

Aliovalent Substitution Tunes Physical Properties in a Cond..:

Wang, Lei ; Daru, Andrea ; Jangid, Bhavnesh...
Journal of the American Chemical Society.  146 (2024)  17 - p. 12063-12073 , 2024
Link: https://doi.org/10.1021/..
 
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14

Unveiling the Role of Surface Ir-Oxo Species in O2 Evolutio..:

Fasulo, Francesca ; Mitra, Abhishek ; Muñoz-García, Ana B...
The Journal of Physical Chemistry C.  128 (2024)  17 - p. 7343-7351 , 2024
Link: https://doi.org/10.1021/..
 
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15

Shaping the Water-Harvesting Behavior of Metal–Organic Fram..:

Zheng, Zhiling ; Alawadhi, Ali H. ; Chheda, Saumil...
Journal of the American Chemical Society.  145 (2023)  51 - p. 28284-28295 , 2023
Link: https://doi.org/10.1021/..
 
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