Journal of Chemical Theory and Computation
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Published By American Chemical Society

1549-9626, 1549-9618
Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

scholarly journals The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

2022 ◽  
Author(s):  
Carlos Mejuto-Zaera ◽  
Demeter Tzeli ◽  
David Williams-Young ◽  
Norm M. Tubman ◽  
Mikuláš Matoušek ◽  
...  
Keyword(s):  
Orbital Optimization ◽  
Iron Sulfur

scholarly journals Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

2022 ◽  
Author(s):  
Saad Yalouz ◽  
Emiel Koridon ◽  
Bruno Senjean ◽  
Benjamin Lasorne ◽  
Francesco Buda ◽  
...  
Keyword(s):  
The State

Intruder Peak-Free Transient Inner-Shell Spectra Using Real-Time Simulations

2022 ◽  
Author(s):  
Mengqi Yang ◽  
Adonay Sissay ◽  
Min Chen ◽  
Kenneth Lopata
Keyword(s):  
Real Time ◽  
Real Time Simulations

Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials

2022 ◽  
Author(s):  
Dongxiao Hao ◽  
Xibing He ◽  
Adrian E. Roitberg ◽  
Shengli Zhang ◽  
Junmei Wang
Keyword(s):  
Optimization Algorithms ◽  
Geometry Optimization

scholarly journals PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations

2022 ◽  
Author(s):  
Wanling Song ◽  
Robin A. Corey ◽  
T. Bertie Ansell ◽  
C. Keith Cassidy ◽  
Michael R. Horrell ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Interactions ◽  
Dynamics Simulations ◽  
Python Package

Carbohydrate Force Fields: The Role of Small Partial Atomic Charges in Preventing Conformational Collapse

2022 ◽  
Author(s):  
Ryan D. Lazar ◽  
Farideh B. Akher ◽  
Neil Ravenscroft ◽  
Michelle M. Kuttel
Keyword(s):  
Force Fields ◽  
Atomic Charges ◽  
Partial Atomic Charges

scholarly journals A Comparison of Partial Atomic Charges for Electronically Excited States

2022 ◽  
Author(s):  
Ryan J. MacDonell ◽  
Serguei Patchkovskii ◽  
Michael S. Schuurman
Keyword(s):  
Excited States ◽  
Atomic Charges ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Partial Atomic Charges
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