Geometry optimization for large systems by the elongation method

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1277-9 ◽

2012 ◽

Vol 131 (10) ◽

Author(s):

Kai Liu ◽

Talgat Inerbaev ◽

Jacek Korchowiec ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Geometry Optimization ◽

Elongation Method ◽

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Elongation Method at Semi-empirical and ab initio Levels for Large Systems

International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) ◽

10.1201/9780429081385-194 ◽

2019 ◽

pp. 775-778

Author(s):

Y. Aoki ◽

F.L. Gu ◽

J. Korchowiec

Keyword(s):

Ab Initio ◽

Elongation Method ◽

Large Systems ◽

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A modified localization scheme for the three-dimensional elongation method applied to large systems

Chemical Physics Letters ◽

10.1016/j.cplett.2013.02.039 ◽

2013 ◽

Vol 565 ◽

pp. 143-147 ◽

Author(s):

Kai Liu ◽

Yun-an Yan ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Three Dimensional ◽

Elongation Method ◽

Localization Scheme ◽

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Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems

Journal of Computational Chemistry ◽

10.1002/jcc.20466 ◽

2006 ◽

Vol 27 (13) ◽

pp. 1603-1619 ◽

Author(s):

Marcin Makowski ◽

Jacek Korchowiec ◽

Feng Long Gu ◽

Yuriko Aoki

Keyword(s):

Electronic Structures ◽

Elongation Method ◽

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Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems

Journal of Computational Chemistry ◽

10.1002/jcc.24857 ◽

2017 ◽

Vol 38 (26) ◽

pp. 2213-2221 ◽

Author(s):

Kimichi Suzuki ◽

Keiji Morokuma ◽

Satoshi Maeda

Keyword(s):

Reaction Path ◽

Geometry Optimization ◽

Large Systems ◽

Path Calculation

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Computational scheme to determine local vibrations of large systems using elongation method

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-2030-6 ◽

2016 ◽

Vol 136 (1) ◽

Author(s):

Lin Jin ◽

Yun-an Yan ◽

Yuriko Aoki

Keyword(s):

Computational Scheme ◽

Elongation Method ◽

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Geometry optimization of polymers by the elongation method

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)64:3<301::aid-qua4>3.0.co;2-# ◽

1997 ◽

Vol 64 (3) ◽

pp. 301-323 ◽

Author(s):

Masaki Mitani ◽

Yuriko Aoki ◽

Akira Imamura

Keyword(s):

Geometry Optimization ◽

Elongation Method

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Use of Low-Cost Quantum Chemistry Procedures for Geometry Optimization and Vibrational Frequency Calculations: Determination of Frequency Scale Factors and Application to Reactions of Large Systems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00721 ◽

2017 ◽

Vol 13 (12) ◽

pp. 6052-6060 ◽

Author(s):

Bun Chan

Keyword(s):

Quantum Chemistry ◽

Vibrational Frequency ◽

Low Cost ◽

Geometry Optimization ◽

Frequency Scale ◽

Scale Factors ◽

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The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−

The Journal of Chemical Physics ◽

10.1063/1.472065 ◽

1996 ◽

Vol 105 (5) ◽

pp. 1959-1967 ◽

Author(s):

Stéphane Humbel ◽

Stefan Sieber ◽

Keiji Morokuma

Keyword(s):

Molecular Orbital ◽

Geometry Optimization ◽

Sn2 Reaction ◽

Method Integration ◽

Large Systems ◽

Different Levels

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An elongation method for large systems toward bio-systems

Physical Chemistry Chemical Physics ◽

10.1039/c2cp24033e ◽

2012 ◽

Vol 14 (21) ◽

pp. 7640 ◽

Author(s):

Yuriko Aoki ◽

Feng Long Gu

Keyword(s):

Elongation Method ◽

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GEOMETRY OPTIMIZATION OF AIR-ASSISTED SWIRL NOZZLE BASED ON SURROGATE MODELS AND COMPUTATIONAL FLUID DYNAMICS

Atomization and Sprays ◽

10.1615/atomizspr.2019030959 ◽

2019 ◽

Vol 29 (7) ◽

pp. 605-628

Author(s):

Zongli Yi ◽

Li Hou ◽

Qi Zhang ◽

Yousheng Wang ◽

Yunxia You

Keyword(s):

Fluid Dynamics ◽

Computational Fluid Dynamics ◽

Geometry Optimization ◽

Surrogate Models

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