Embedding Methods in Quantum Chemistry

Frontiers of Quantum Chemistry ◽

10.1007/978-981-10-5651-2_7 ◽

2017 ◽

pp. 139-179 ◽

Author(s):

Albrecht Goez ◽

Johannes Neugebauer

Keyword(s):

Quantum Chemistry ◽

Embedding Methods

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Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00202 ◽

2018 ◽

Vol 14 (8) ◽

pp. 4309-4319 ◽

Author(s):

Erik Rosendahl Kjellgren ◽

Jógvan Magnus Haugaard Olsen ◽

Jacob Kongsted

Keyword(s):

Quantum Chemistry ◽

Embedding Methods

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Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

Journal of the American Chemical Society ◽

10.1021/jacs.9b10780 ◽

2020 ◽

Vol 142 (7) ◽

pp. 3281-3295 ◽

Author(s):

Leighton O. Jones ◽

Martín A. Mosquera ◽

George C. Schatz ◽

Mark A. Ratner

Keyword(s):

Quantum Chemistry ◽

Life Sciences ◽

Embedding Methods

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Quantum Chemistry.

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1958.17.3_4.279a ◽

1958 ◽

Vol 17 (3_4) ◽

pp. 279-280

Author(s):

Th. Förster

Keyword(s):

Quantum Chemistry

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Propagators in Quantum Chemistry

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1975.95.4-6.318a ◽

1975 ◽

Vol 95 (4-6) ◽

pp. 318-319

Author(s):

W. A. Bingel

Keyword(s):

Quantum Chemistry

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Performance analysis and middleware assisted adaptation for quantum chemistry computations

10.31274/etd-180810-1764 ◽

2009 ◽

Author(s):

Lakshminarasimhan Seshagiri

Keyword(s):

Performance Analysis ◽

Quantum Chemistry

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A diatribe in quantum chemistry

10.31274/rtd-180813-15256 ◽

2000 ◽

Author(s):

Vassiliki-Alexandra Glezakou

Keyword(s):

Quantum Chemistry

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Neither Physics nor Chemistry: A History of Quantum Chemistry, by Kostas Gavroglu and Ana SimõesNeither Physics nor Chemistry: A History of Quantum Chemistry, by Kostas Gavroglu and Ana Simões. Transformation: Studies in the History of Science and Technology. Cambridge, Massachusetts, MIT Press, 2012. xiv, 351 pp. $40.00 US (cloth).

Canadian Journal of History ◽

10.3138/cjh.48.2.406 ◽

2013 ◽

Vol 48 (2) ◽

pp. 406-408

Author(s):

Andrew Ede

Keyword(s):

Quantum Chemistry ◽

History Of Science ◽

Science And Technology ◽

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Faculty Opinions recommendation of Quantum chemistry can locally improve protein crystal structures.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1018041.206571 ◽

2004 ◽

Author(s):

Yingkai Zhang

Keyword(s):

Quantum Chemistry ◽

Crystal Structures ◽

Protein Crystal

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Analytical Methods Using Slater-Type Orbitals in Quantum Chemistry

10.21236/ada251044 ◽

1992 ◽

Author(s):

H. W. Jones ◽

C. A. Weatherford

Keyword(s):

Quantum Chemistry ◽

Analytical Methods ◽

Slater Type Orbitals ◽

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Study of potential curves by UHF type methods. CH4 molecule and its dissociation products

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19860731 ◽

1986 ◽

Vol 51 (4) ◽

pp. 731-737

Author(s):

Viliam Klimo ◽

Jozef Tiňo

Keyword(s):

Experimental Data ◽

Quantum Chemistry ◽

High Energy ◽

Basis Set ◽

Electronic Correlation ◽

Exact Methods ◽

Energy Parameters ◽

Bond Functions ◽

The Individual ◽

Potential Curves

Geometry and energy parameters of the individual dissociation intermediate steps of CH4 molecule, parameters of the barrier to linearity and singlet-triplet separation of the CH2 molecule have been calculated by means of the UMP method in the minimum basis set augmented with the bond functions. The results agree well with experimental data except for the geometry of CH2(1A1) and relatively high energy values of CH(2II) and CH2(1A1) where the existence of two UHF solutions indicates a necessity of description of the electronic correlation by more exact methods of quantum chemistry.

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