Ab Initio Quantum Chemistry Calculations on the Electronic Structure of Heavier Alkyne Congeners:  Diradical Character and Reactivity

2006 ◽  
Vol 128 (22) ◽  
pp. 7185-7192 ◽  
Author(s):  
Yousung Jung ◽  
Marcin Brynda ◽  
Philip P. Power ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Quantum Chemistry Calculations ◽  
Diradical Character

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.

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

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).

scholarly journals The Quantum-Chemistry Calculations of Electronic Structure of Boron Nitride Nanocrystals with Density Functional Theory Realization

2019 ◽  
Vol 62 (1) ◽  
pp. 11-12
Author(s):  
Dilshod D. Nematov ◽  
Amondullo S. Burhonzoda ◽  
Mirzoaziz A. Khusenov ◽  
Kholmirzo T. Kholmurodov ◽  
Medhat A.A. Ibrahim
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Boron Nitride ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Functional Theory ◽  
Quantum Chemistry Calculations

scholarly journals Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversion

2017 ◽  
Vol 19 (34) ◽  
pp. 22711-22720 ◽  
Author(s):  
Joanne L. Woodhouse ◽  
Mariana Assmann ◽  
Michael A. Parkes ◽  
Helen Grounds ◽  
Steven J. Pacman ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Photoelectron Spectroscopy ◽  
Internal Conversion ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations

The electronic structure and dynamics of luciferin and infraluciferin have been investigated using photoelectron spectroscopy and quantum chemistry calculations.

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