The implementation of ab initio quantum chemistry calculations on transputers

1991 ◽  
Vol 5 (3) ◽  
pp. 171-185 ◽  
Author(s):  
M. D. Cooper ◽  
I. H. Hillier
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Quantum Chemistry Calculations

Comparison of ab initio quantum chemistry calculations on matrix isolated molecules with Mössbauer effect studies

1988 ◽  
Vol 40 (1-4) ◽  
pp. 111-122 ◽  
Author(s):  
E. Bominaar ◽  
J. Guillin ◽  
V. R. Marathe ◽  
A. Sawaryn ◽  
A. X. Trautwein
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Mössbauer Effect ◽  
Mossbauer Effect ◽  
Quantum Chemistry Calculations ◽  
Isolated Molecules

scholarly journals Infrared Spectrum for the New Exobiological Nanomolecules Asi, Csi, Tsi and Gsi

2021 ◽  
pp. 25-31
Author(s):  
Ricardo Gobato ◽  
Alireza Heidari ◽  
Lauro Figueroa Valverde ◽  
Abhijit Mitra
Keyword(s):  
Infrared Spectrum ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Basis Sets ◽  
Minimal Basis ◽  
Hartree Fock ◽  
Standard Bases ◽  
Quantum Chemistry Calculations ◽  
Computational Calculations ◽  
Correlation Consistent

The core of the work is based on the replacement of carbon atoms by silicon atoms, on the basis of four standard bases of DNA: A, C, G and T (adenine, cytosine, guanine, thymine). Determining with minimum computational methods via ab initio Hartree-Fock methods, infrared spectrum and their peak absorbance frequencies. The option for simple replacement of carbon by silicon is due to the peculiar characteristics between both. Atomic interactions under non-carbon conditions were studied, with only the Hydrogen, Silicon, Nitrogen and Oxygen atoms, in CNTP, for the four standard bases of DNA, A, C, G and T, thus obtaining by quantum chemistry four new compounds, named here as: ASi, CSi, GSi and TSi. Computational calculations admit the possibility of the formation of such molecules, their existence being possible via quantum chemistry. Calculations obtained in the ab initio Unrestricted and Restrict Hartree-Fock method, (UHF and RHF) in the set of basis used Effective core potential (ECP) minimal basis, UHF CEP-31G (ECP split valance) and UHF CEP-121G (ECP triple-split basis), CC-pVTZ (Correlation-consistent valence-only basis sets triple-zeta) and 6-311G**(3df, 3pd) (Gaussian functions quadruple-zeta basis sets).

Triangular graphene nanofragments: open-shell character and doping

2019 ◽  
Vol 21 (18) ◽  
pp. 9069-9076 ◽  
Author(s):  
María E. Sandoval-Salinas ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Excited States ◽  
Open Shell ◽  
Quantum Chemistry Calculations ◽  
Structure Properties

In this work we study the intricacies of the electronic structure properties of triangular graphene nanofragments (TGNFs) in their ground and low-lying excited states by means ofab initioquantum chemistry calculations.

Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations

2015 ◽  
Vol 54 (14) ◽  
pp. 6891-6899 ◽  
Author(s):  
Julie Jung ◽  
Boris Le Guennic ◽  
Matvey V. Fedin ◽  
Victor I. Ovcharenko ◽  
Carmen J. Calzado
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Molecular Magnets ◽  
Quantum Chemistry Calculations
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