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Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 1 - 42
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density... 
STERIC ANALYSIS | ENERGY DECOMPOSITION ANALYSIS | RESONANCE THEORY | ELECTRONIC-STRUCTURES | BARRIER HYDROGEN-BONDS | CHEMICAL-BOND | POLYATOMIC-MOLECULES | POPULATION ANALYSIS | LOCALIZED MOLECULAR-ORBITALS | ROTATION BARRIERS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 01/2020, Volume 124, Issue 1, pp. 204 - 214
The concept of hybrid orbitals is one of the key theoretical concepts used by chemists to explain the structures and other properties of molecules. Recent work... 
BENT | LOCALIZED MOLECULAR-ORBITALS | CONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OVERLAP | CHEMISTRY, PHYSICAL | C-2 | HYBRID ORBITALS | QUANTUM-THEORY | ELECTRONIC-STRUCTURE | C-H | INSIGHTS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2009, Volume 5, Issue 4, pp. 962 - 975
Journal Article
Magnetic Resonance in Chemistry, ISSN 0749-1581, 02/2015, Volume 53, Issue 2, pp. 120 - 129
The resonance‐assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin... 
Ramsey contribution to SSCC | 13C | 17O | NMR | localized molecular orbitals | resonance‐assisted hydrogen bond | Localized molecular orbitals | Resonance-assisted hydrogen bond | Models, Molecular | Magnetic Resonance Spectroscopy - methods | Hydrogen Bonding | Ketones - chemistry
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2007, Volume 13, Issue 20, pp. 5724 - 5741
The novel functional electron localizability indicator is a useful tool for investigating chemical bonding in molecules and solids. In contrast to the... 
chemical bonds | electron localizability indicator | localized orbitals | bond theory | ELF (electron localization function) | Chemical bonds | Electron localizability indicator | Localized orbitais | Bond theory | TRANSITION-METAL | SEPARATION | LOCALIZATION FUNCTION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 07/2013, Volume 113, Issue 14, pp. 1868 - 1876
We propose a new method for decomposing electron density of a crystal into contributions associated with pair‐wise chemical bonds. To this end, an ion‐covalent... 
crystal electronic structure | hybrid orbitals | localized orbitals | cluster electronic structure | embedding potential | ORTHOGONALIZATION | DENSITY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 02/2019, Volume 119, Issue 3, pp. e25798 - n/a
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 01/2009, Volume 15, Issue 4, pp. 851 - 855
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2019, Volume 40, Issue 17, pp. 1664 - 1673
This work describes the software package, Valence, for the calculation of molecular energies using the variational subspace valence bond (VSVB) method. VSVB is... 
localized orbitals | valence bond | strong scaling | electronic structure | WAVE-FUNCTIONS | REPRESENTATIONS | CHEMISTRY, MULTIDISCIPLINARY | PROGRAM | Public software | Multiprocessing | Analysis | Methods
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2019, Volume 138, Issue 3, pp. 1 - 9
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 09/2004, Volume 112, Issue 4, pp. 254 - 262
Orbitals rigorously defined on molecular fragments, like the extremely localized molecular orbitals, represent a possible way to build up the electronic... 
Chemistry | Valence bond approaches | Transferability | Extremely localized molecular orbitals | or physical chemistry | Cristallography | Chemical Sciences | Theoretical and
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2017, Volume 115, Issue 5, pp. 552 - 559
Journal Article
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 18, p. 184109
Journal Article