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New Horizons in Computational Chemistry Software

New Horizons in Computational Chemistry Software

Hardcover

Series: Topics in Current Chemistry Collections

Technology & EngineeringChemistryGeneral Computers

ISBN10: 3031076575
ISBN13: 9783031076572
Publisher: Springer Nature
Published: Jun 29 2022
Pages: 316
Weight: 1.39
Height: 0.75 Width: 6.14 Depth: 9.21
Language: English
Technological advances in remote collaborations.- MLatom 2: An Integrative Platform for Atomistic Machine Learning.- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space.- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes.- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol.- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package.- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking.- Ensemble Density Functional Theory of Neutral and Charged Excitations.

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