Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method-Reference-Cited by-同舟云学术

Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method

Published:2018-09-30 Issue:25 Volume:39 Page:2039-2050
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Nakata Hiroya¹^ORCID,Fedorov Dmitri G.²^ORCID

Affiliation:

1. Department of Fundamental Technology Research; Research and Development Center Kagoshima, Kyocera, 1-4 Kokubu Yamashita-cho; Kirishima-shi Kagoshima, 899-4312 Japan

2. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono; Tsukuba Ibaraki, 305-8568 Japan

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.25360/fullpdf

Reference72 articles.

1. Vibrational Spectroscopic Detection of Beta- and Gamma-Turns in Synthetic and Natural Peptides and Proteins

2. Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

3. Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils

4. Fragmentation Methods: A Route to Accurate Calculations on Large Systems

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