Literature DB >> 25851499

Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field.

Alexey V Akimov1, Oleg V Prezhdo1.   

Abstract

Mesh：

Year:  2015        PMID： 25851499     DOI： 10.1021/cr500524c

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  16 in total

1.  Knowledge discovery through chemical space networks: the case of organic electronics.

Authors:  Christian Kunkel; Christoph Schober; Harald Oberhofer; Karsten Reuter
Journal:  J Mol Model       Date:  2019-03-07       Impact factor: 1.810

2.  Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

Authors:  Lin Shen; Weitao Yang
Journal:  J Chem Theory Comput       Date:  2018-02-26       Impact factor: 6.006

3.  Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.

Authors:  Pan Zhang; Lin Shen; Weitao Yang
Journal:  J Phys Chem B       Date:  2019-01-15       Impact factor: 2.991

4.  EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.

Authors:  Johannes T Margraf; Matthias Hennemann; Timothy Clark
Journal:  J Mol Model       Date:  2020-02-03       Impact factor: 1.810

5.  Quantum mechanical force fields for condensed phase molecular simulations.

Authors:  Timothy J Giese; Darrin M York
Journal:  J Phys Condens Matter       Date:  2017-08-17       Impact factor: 2.333

6.  Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.

Authors:  Lin Shen; Jingheng Wu; Weitao Yang
Journal:  J Chem Theory Comput       Date:  2016-09-06       Impact factor: 6.006

7.  Machine Learning for Electronically Excited States of Molecules.

Authors:  Julia Westermayr; Philipp Marquetand
Journal:  Chem Rev       Date:  2020-11-19       Impact factor: 60.622

8.  Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.

Authors:  WanZhen Liang; Zheng Pei; Yuezhi Mao; Yihan Shao
Journal:  J Chem Phys       Date:  2022-06-07       Impact factor: 4.304

9.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622

10.  Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters.

Authors:  Van Quan Vuong; Jenica Marie L Madridejos; Bálint Aradi; Bobby G Sumpter; Gregory F Metha; Stephan Irle
Journal:  Chem Sci       Date:  2020-11-02       Impact factor: 9.825
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