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1. Ab initio molecular orbital theory
by Hehre, Warren J
1986, ISBN 0471812412, xviii, 548
Quantum chemistry | Molecular orbitals | Science | Atomic | Molecular physics | Molecular | Physics
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2. Full Text Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
by Weinhold, Frank
Journal of computational chemistry, ISSN 0192-8651, 11/2012, Volume 33, Issue 30, pp. 2363 - 2379
chemical bonding interactions | valence bond theory | QTAIM theory | molecular orbital theory | NBO theory | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Analytical chemistry | Chemical bonds | Molecules | Quantum theory
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3. Full Text Structure, electronic and optical properties of chalcopyrite semiconductor AgTiX2 (X = S, Se, Te): A density functional theory study
by Ranjan, Prabhat and Kumar, Pancham and Surolia, Praveen K and Chakraborty, Tanmoy
Thin solid films, ISSN 0040-6090, 01/2021, Volume 717
Solar cells | Density functional theory | Chalcopyrite semiconductor | Highest occupied molecular orbital- lowest unoccupied molecular orbital | Silver titanium selenide | Physical Sciences | Materials Science | Technology | Materials Science, Coatings & Films | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied
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4. Full Text What is semiempirical molecular orbital theory approximating?
by Margraf, Johannes T and Dral, Pavlo O
Journal of molecular modeling, ISSN 1610-2940, 5/2019, Volume 25, Issue 5, pp. 1 - 12
Theoretical and Computational Chemistry | Chemistry | NDDO | OM2 | Semiempirical molecular orbital theory | MNDO | Characterization and Evaluation of Materials | Correlated orbital theory | Molecular Medicine | Electron correlation | Computer Applications in Chemistry | Computer Appl. in Life Sciences | Biochemistry & Molecular Biology | Physical Sciences | Computer Science, Interdisciplinary Applications | Life Sciences & Biomedicine | Technology | Computer Science | Biophysics | Chemistry, Multidisciplinary | Science & Technology | Density functionals | Analysis | Organic chemistry | Molecular orbitals | Density functional theory | Quantum chemistry | Correlation analysis | Numerical methods
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5. Full Text The activation strain model and molecular orbital theory
by Wolters, L.P and Bickelhaupt, F.M
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 2015, Volume 5, Issue 4, pp. 324 - 343
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Methodology | Energy | Molecular structure | Barriers | Molecular orbitals | Activation | Interactions | Rigidity | Reaction mechanisms | Framework | Strain | Advanced Review
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6. Full Text Dinuclear gold (I)‐di‐N‐heterocyclic carbene complexes: syntheses, structure, density functional theory calculation and photoluminescence study
by Haziz, Umie F.M and Haque, Rosenani A and Zhan, Shun‐Ze and Abdallah, Hassan H and Razali, Mohd R
Applied organometallic chemistry, ISSN 0268-2605, 10/2020, Volume 34, Issue 10, p. n/a
trans‐metalation | N‐heterocyclic carbene, gold (I)‐NHC | photoluminescence | molecular orbital | density functional theory | Physical Sciences | Chemistry, Inorganic & Nuclear | Chemistry | Chemistry, Applied | Science & Technology | Density functionals | Chemical properties | Specific gravity | Heterocyclic compounds | Photoluminescence | Gold | Complexation | Fourier transforms | Chemical analysis | Nuclear magnetic resonance--NMR | Emission | X-ray diffraction | Displays | Infrared analysis | Carbon | Ethane | Single crystals | Solid state | Silver | Synthesis | Ligands | Density functional theory | Excitation | Room temperature | Crystal structure
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7. Full Text Conceptual, Qualitative, and Quantitative Theories of 1,3‐Dipolar and Diels–Alder Cycloadditions Used in Synthesis
by Ess, Daniel H and Jones, Gavin O and Houk, K. N
Advanced synthesis & catalysis, ISSN 1615-4150, 11/2006, Volume 348, Issue 16‐17, pp. 2337 - 2361
conceptual density functional theory | 1,3‐dipolar cycloadditions | hard and soft acid and base theory | configuration mixing | Diels–Alder cycloadditions | frontier molecular orbital theory | Conceptual density functional theory | Diels-Alder cycloadditions | 1,3-dipolar cycloadditions | Frontier molecular orbital theory | Configuration mixing | Hard and soft acid and base theory | Physical Sciences | Chemistry | Chemistry, Organic | Chemistry, Applied | Science & Technology
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