An investigation of oxidation and reduction of C60, the excited states, energy gaps and stability using semi-empirical and ab initio methods

2001 ◽  
Vol 538 (1-3) ◽  
pp. 211-223 ◽  
Author(s):  
J.D. Santos ◽  
E. Longo ◽  
C.A. Taft
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Energy Gaps ◽  
Semi Empirical

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2005 ◽  
Vol 105 (11) ◽  
pp. 4009-4037 ◽  
Author(s):  
Andreas Dreuw ◽  
Martin Head-Gordon
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Large Molecules

An EXAFS investigation of chromocene on silica using empirical, semi-empirical and ab initio methods

1996 ◽  
Vol 111 (3) ◽  
pp. 297-305 ◽  
Author(s):  
P.J. Ellis ◽  
R.W. Joyner ◽  
T. Maschmeyer ◽  
A.F. Masters ◽  
D.A. Niles ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Semi Empirical

scholarly journals THEORETICAL METHODS OF NANOSTRUCTURES INVESTIGATION

2017 ◽  
Vol 18 (9) ◽  
pp. 106-117
Author(s):  
I.N. Saliy ◽  
A.S. Kolesnikova ◽  
O.E. Glukhova ◽  
I.V. Kirillova ◽  
E.L. Kossovich ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Empirical Methods ◽  
Theoretical Methods ◽  
Basic Concepts ◽  
Semi Empirical

In this work, a review is presented concerning the most modern theoretical methods aimed at investigation of various nanostructures properties. The basic concepts of ab initio methods, density functional, semi-empirical and empirical methods are considered. The applicability boundaries of calculation schemes utilized in the aforementioned methods are denoted.

scholarly journals Динамические поляризуемости двухатомных молекул: сравнение методов ab initio и теории функционала плотности с методом замещенной функции Грина теории квантового дефекта

2019 ◽  
Vol 127 (11) ◽  
pp. 736
Author(s):  
А.С. Корнев ◽  
К.И. Суворов ◽  
В.Е. Чернов ◽  
И.В. Копытин ◽  
Б.А. Зон
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Test Results ◽  
Dft Methods ◽  
Functional Theory ◽  
Frequency Dependent ◽  
Quantum Defect Theory ◽  
Ab Initio And Dft

The quantum defect theory is used to test the accuracy of ab initio methods and density functional theory (DFT) in calculating the frequency-dependent polarizabilities of diatomic molecules. We confine ourselves to testing only those variants of these methods that are most accurate for calculating static polarizabilities. The test results show that one of the main errors of the ab initio and DFT methods is associated with inaccuracies in determining the energies of excited states, where frequency-dependent polarizabilities have resonance maxima.

scholarly journals CO isotopologue ratios in the solar photosphere

2015 ◽  
Vol 11 (A29A) ◽  
pp. 307-308
Author(s):  
James R. Lyons ◽  
Ehsan Gharib-Nezhad ◽  
Thomas R. Ayres
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Dipole Moments ◽  
Isotope Ratios ◽  
Moment Function ◽  
Solar Photosphere ◽  
Ab Initio Methods ◽  
Infrared Observations ◽  
Semi Empirical

AbstractWe re-evaluate the CO dipole moment function in order to obtain more accurate isotope ratios for the solar photosphere using previous infrared observations. We used a new set of dipole moments from HITEMP which were accurately determined by both semi-empirical and ab initio methods. Preliminary values of isotope ratios using the new dipole moments are in better agreement with the inferred photosphere values from Genesis, showing that the solar photosphere is isotopically similar to primitive inclusions in meteorites.

A conformational study of ethyl-substituted bithiophenes. Semi-empirical versus ab initio methods

1998 ◽  
Vol 94 (3) ◽  
pp. 291-298 ◽  
Author(s):  
Nicolas Di Césare ◽  
Michel Belletête ◽  
Mario Leclerc ◽  
Gilles Durocher
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Conformational Study ◽  
Semi Empirical
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