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Journal of Computational Chemistry, ISSN 0192-8651, 06/2013, Volume 34, Issue 16, pp. 1429 - 1437
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel “link‐free”... 
wavefunction analysis | chemical bonding interactions | natural bond orbital | ENERGY DECOMPOSITION ANALYSIS | RESONANCE THEORY | CHEMISTRY, MULTIDISCIPLINARY | Quantum Theory | Software | Algorithms
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2012, Volume 33, Issue 30, pp. 2363 - 2379
We sketch the basic principles of natural bond orbital (NBO) theory, including critical discussion of its relationship to alternative bonding concepts and... 
chemical bonding interactions | valence bond theory | QTAIM theory | molecular orbital theory | NBO theory | PHYSICAL-PROPERTIES | RESONANCE THEORY | HYPERVIRIAL THEOREMS | CHEMISTRY, MULTIDISCIPLINARY | WAVE-FUNCTIONS | CHEMICAL-BOND | MOLECULAR-ORBITALS | HELLMANN-FEYNMAN THEOREM | POPULATION ANALYSIS | QUANTUM-MECHANICS | HYDROGEN MOLECULE
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2018, Volume 24, Issue 38, pp. 9639 - 9650
Journal Article
Journal of Non-Crystalline Solids, ISSN 0022-3093, 02/2018, Volume 481, pp. 579 - 584
Atomic processes giving rise to the photoinduced fluidity have been studied for amorphous selenium. Ab initio molecular orbital calculations of Se clusters... 
Viscosity | GAMESS | Dangling bond | Photoinduced | OPTICAL MICROFABRICATION | POLYMERS | STRUCTURAL-CHANGE | MATERIALS SCIENCE, MULTIDISCIPLINARY | RELAXATION | SIMULATION | MATERIALS SCIENCE, CERAMICS | SELENIUM | MONTE-CARLO | TRANSITION | DYNAMICS | Analysis | Selenium
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2018, Volume 122, Issue 8, pp. 4546 - 4556
Quantum chemistry calculations were performed to examine the fundamentals of photoinduced electron transfer (ET) in viologen (V)-based ion-pair charge-transfer... 
EFFECTIVE CORE POTENTIALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | EXTENDED VIOLOGEN | ELONGATION METHOD | MATERIALS SCIENCE | ELECTROCHROMIC MATERIALS | DENSITY | ELECTRON-TRANSFER | SPACE/BOND INTERACTION ANALYSIS | METHYLVIOLOGEN
Journal Article
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, 04/2018, Volume 118, Issue 7
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 04/2018, Volume 1130, pp. 58 - 62
The diketo conformation of thymine inferred from a high-level ab initio calculation, where one of the C H bonds of the methyl group lies in the ring plane... 
Hyperconjugation | Natural bond orbitals | Methyl rotation | Conformational analysis | Thymine | ROTATIONAL-ISOMERISM | MOLECULAR-STRUCTURE | RARE-GAS SOLUTIONS | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | MICROWAVE-SPECTRUM | HYDROGEN-BONDS | POTENTIAL-ENERGY SURFACE | FT-IR SPECTRA | 3 CONFORMERS | BUTYL CYANIDE
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 2, p. 024703
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2017, Volume 121, Issue 46, pp. 8884 - 8898
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2012, Volume 999, pp. 43 - 47
► Hyperconjugation energies of alkyl carbanions respond to unsymmetrical p-orbital lobes. ► Hybridization indices of p-orbitals show dependency on anionic... 
Hybridization indices | Carbanions | Natural bond orbital | Negative hyperconjugation | HYPERCONJUGATION | DENSITY | CHEMISTRY, PHYSICAL
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 01/2018, Volume 31, Issue 1, pp. e3721 - n/a
Aryl‐substituted polyfluorinated carbanions, ArCHRf− where Rf = CF3 (1), C2F5 (2), i‐C3F7 (3), and t‐C4F9 (4), were analyzed by means of the natural bond... 
natural bond orbital analysis