scholarly journals QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals

2021 ◽  
Author(s):  
Giovanni Macetti ◽  
Erna K. Wieduwilt ◽  
Alessandro Genoni
Keyword(s):  
Molecular Orbitals ◽  
Quantum Mechanical ◽  
Localized Molecular Orbitals

scholarly journals lamaGOET: an interface for quantum crystallography

2021 ◽  
Vol 54 (3) ◽  
Author(s):  
Lorraine A. Malaspina ◽  
Alessandro Genoni ◽  
Simon Grabowsky
Keyword(s):  
Least Squares ◽  
Quantum Chemical ◽  
Theoretical Calculations ◽  
Molecular Orbitals ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray ◽  
Localized Molecular Orbitals ◽  
Quantum Crystallography

In quantum crystallography, theoretical calculations and crystallographic refinements are closely intertwined. This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. So far, the program Tonto is the only one able to do that. The lamaGOET interface described herein deals with this issue since it interfaces dedicated quantum-chemical software (the widely used Gaussian package and the specialized ELMOdb program) with the refinement capabilities of Tonto. Three different flavours of quantum-crystallographic refinements of the dipetide glycyl-L-threonine dihydrate are presented to showcase the capabilities of lamaGOET: Hirshfeld atom refinement (HAR), HAR-ELMO, namely HAR coupled with extremely localized molecular orbitals, and X-ray constrained wavefunction fitting.

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

Unitary Optimization of Localized Molecular Orbitals

2013 ◽  
Vol 9 (12) ◽  
pp. 5365-5372 ◽  
Author(s):  
Susi Lehtola ◽  
Hannes Jónsson
Keyword(s):  
Molecular Orbitals ◽  
Localized Molecular Orbitals

ChemInform Abstract: THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED-STATE GEOMETRIES IN FCH2OH

1973 ◽  
Vol 4 (40) ◽  
Author(s):  
SAUL WOLFE ◽  
LUIS M. TEL ◽  
W. J. HAINES ◽  
M. A. ROBB ◽  
I. G. CSIZMADIA
Keyword(s):  
Excited State ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals
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