New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking

ACS Symposium Series - Electron Correlation Methodology ◽

10.1021/bk-2007-0958.ch004 ◽

2007 ◽

pp. 37-73 ◽

Author(s):

Piotr Piecuch ◽

Ian S. O. Pimienta ◽

Peng-Dong Fan ◽

Karol Kowalski

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Bond Breaking ◽

Energy Surfaces ◽

Structure Calculations

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Single- and multireference electronic structure calculations for constructing potential energy surfaces

International Reviews in Physical Chemistry ◽

10.1080/0144235x.2016.1195102 ◽

2016 ◽

Vol 35 (3) ◽

pp. 441-478 ◽

Author(s):

Richard Dawes ◽

Steve A. Ndengué

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations

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Mapping the potential energy surfaces for ring-closing metathesis reactions of prototypical dienes by electronic structure calculations

Dalton Transactions ◽

10.1039/c0dt01314e ◽

2011 ◽

Vol 40 (5) ◽

pp. 1061-1072 ◽

Author(s):

Ian H. Hillier ◽

Shanthi Pandian ◽

Jonathan M. Percy ◽

Mark A. Vincent

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Ring Closing Metathesis ◽

Metathesis Reactions ◽

Energy Surfaces ◽

Structure Calculations

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A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp8085232 ◽

2009 ◽

Vol 113 (5) ◽

pp. 869-877 ◽

Author(s):

P. M. Agrawal ◽

M. Malshe ◽

R. Narulkar ◽

L. M. Raff ◽

M. Hagan ◽

...

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations ◽

Analytic Potential ◽

Ab Initio Electronic Structure

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Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2

Chemical Physics Letters ◽

10.1016/j.cplett.2018.01.053 ◽

2018 ◽

Vol 695 ◽

pp. 87-93 ◽

Author(s):

Marzio Rosi ◽

Luca Mancini ◽

Dimitrios Skouteris ◽

Cecilia Ceccarelli ◽

Noelia Faginas Lago ◽

...

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Interstellar Medium ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations

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Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00598 ◽

2018 ◽

Vol 14 (9) ◽

pp. 4553-4566 ◽

Author(s):

Joseph P. Heindel ◽

Qi Yu ◽

Joel M. Bowman ◽

Sotiris S. Xantheas

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Electronic Structure Calculations ◽

Body Potential ◽

Structure Calculations

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Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods

Chemistry - A European Journal ◽

10.1002/chem.201904012 ◽

2019 ◽

Vol 26 (2) ◽

pp. 362-368 ◽

Author(s):

Vladimir V. Rybkin

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Condensed Phase ◽

Potential Energy Surfaces ◽

Many Body ◽

Electronic Structure Methods ◽

Energy Surfaces

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Exploration of the Potential Energy Landscape of Aniline Using CASSCF and XMCQDPT2 Electronic Structure Calculations

Springer Theses - Quantum Dynamics and Laser Control for Photochemistry ◽

10.1007/978-3-319-28979-3_3 ◽

2016 ◽

pp. 41-65

Author(s):

Matthieu Sala

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Energy Landscape ◽

Electronic Structure Calculations ◽

Potential Energy Landscape ◽

Structure Calculations

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Electronic structure and potential energy surfaces of the ethylene radical cation at and in the vicinity of the 90°‐twisted form

The Journal of Chemical Physics ◽

10.1063/1.466612 ◽

1994 ◽

Vol 100 (2) ◽

pp. 1350-1352 ◽

Author(s):

Ohgi Takahashi ◽

Osamu Kikuchi

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Radical Cation ◽

Potential Energy Surfaces ◽

Energy Surfaces

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Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

10.1021/bk-1998-0712.ch007 ◽

1998 ◽

pp. 106-127 ◽

Author(s):

José C. Corchado ◽

Donald G. Truhlar

Keyword(s):

Electronic Structure ◽

Quantum Mechanics ◽

Potential Energy ◽

Electronic Structure Calculations ◽

Energy Functions ◽

Potential Energy Functions ◽

Structure Calculations

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ChemInform Abstract: Electronic Structure and Potential Energy Surfaces of the Ethylene Radical Cation at and in the Vicinity of the 90 °-Twisted Form.

10.1002/chin.199421041 ◽

2010 ◽

Vol 25 (21) ◽

pp. no-no

Author(s):

O. TAKAHASHI ◽

O. KIKUCHI

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Radical Cation ◽

Potential Energy Surfaces ◽

Energy Surfaces

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