Semi-empirical quantum chemistry method (English Wikipedia)

Analysis of information sources in references of the Wikipedia article "Semi-empirical quantum chemistry method" in English language version.

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19doi.org

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10worldcat.org

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9nih.gov

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8harvard.edu

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8semanticscholar.org

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doi.org

Hückel, Erich (1931). "Quantentheoretische Beiträge zum Benzolproblem I". Zeitschrift für Physik (in German). 70 (3–4). Springer Science and Business Media LLC: 204–286. Bibcode:1931ZPhy...70..204H. doi:10.1007/bf01339530. ISSN 1434-6001. S2CID 186218131.
Hückel, Erich (1931). "Quanstentheoretische Beiträge zum Benzolproblem II". Zeitschrift für Physik (in German). 72 (5–6). Springer Science and Business Media LLC: 310–337. Bibcode:1931ZPhy...72..310H. doi:10.1007/bf01341953. ISSN 1434-6001.
Hückel, Erich (1932). "Quantentheoretische Beiträge zum Problem der aromatischen und ungesättigten Verbindungen. III". Zeitschrift für Physik (in German). 76 (9–10). Springer Science and Business Media LLC: 628–648. Bibcode:1932ZPhy...76..628H. doi:10.1007/bf01341936. ISSN 1434-6001. S2CID 121787219.
Hückel, Erich (1933). "Die freien Radikale der organischen Chemie IV". Zeitschrift für Physik (in German). 83 (9–10). Springer Science and Business Media LLC: 632–668. Bibcode:1933ZPhy...83..632H. doi:10.1007/bf01330865. ISSN 1434-6001. S2CID 121710615.
Hoffmann, Roald (1963-09-15). "An Extended Hückel Theory. I. Hydrocarbons". The Journal of Chemical Physics. 39 (6). AIP Publishing: 1397–1412. Bibcode:1963JChPh..39.1397H. doi:10.1063/1.1734456. ISSN 0021-9606.
Pariser, Rudolph; Parr, Robert G. (1953). "A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.". The Journal of Chemical Physics. 21 (3). AIP Publishing: 466–471. Bibcode:1953JChPh..21..466P. doi:10.1063/1.1698929. ISSN 0021-9606.
Pariser, Rudolph; Parr, Robert G. (1953). "A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II". The Journal of Chemical Physics. 21 (5). AIP Publishing: 767–776. Bibcode:1953JChPh..21..767P. doi:10.1063/1.1699030. ISSN 0021-9606.
Pople, J. A. (1953). "Electron interaction in unsaturated hydrocarbons". Transactions of the Faraday Society. 49. Royal Society of Chemistry (RSC): 1375. doi:10.1039/tf9534901375. ISSN 0014-7672.
Michael J. S. Dewar & Walter Thiel (1977). "Ground states of molecules. 38. The MNDO method. Approximations and parameters". Journal of the American Chemical Society. 99 (15): 4899–4907. doi:10.1021/ja00457a004.
Michael J. S. Dewar; Eve G. Zoebisch; Eamonn F. Healy; James J. P. Stewart (1985). "Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions". Journal of the American Chemical Society. 107 (13): 3902–3909. doi:10.1021/ja00299a024.
James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method". The Journal of Computational Chemistry. 10 (2): 209–220. doi:10.1002/jcc.540100208. S2CID 36907984.
Stewart, James J. P. (2007). "Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements". Journal of Molecular Modeling. 13 (12): 1173–1213. doi:10.1007/s00894-007-0233-4. PMC 2039871. PMID 17828561.
Stewart, James J. P. (2013). "Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters". Journal of Molecular Modeling. 19 (1): 1–32. doi:10.1007/s00894-012-1667-x. PMC 3536963. PMID 23187683.
Nanda, D. N.; Jug, Karl (1980). "SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization". Theoretica Chimica Acta. 57 (2). Springer Science and Business Media LLC: 95–106. doi:10.1007/bf00574898. ISSN 0040-5744. S2CID 98468383.
Dral, Pavlo O.; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Weber, Wolfgang; Steiger, Rainer; Scholten, Mirjam; Thiel, Walter (2016). "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters". Journal of Chemical Theory and Computation. 12 (3): 1082–1096. doi:10.1021/acs.jctc.5b01046. PMC 4785507. PMID 26771204.
Tuna, Deniz; Lu, You; Koslowski, Axel; Thiel, Walter (2016). "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States". Journal of Chemical Theory and Computation. 12 (9): 4400–4422. doi:10.1021/acs.jctc.6b00403. PMID 27380455.
Seifert, Gotthard; Joswig, Jan-Ole (2012). "Density-functional tight binding—an approximate density-functional theory method". WIREs Computational Molecular Science. 2 (3): 456–465. doi:10.1002/wcms.1094. S2CID 121521740.
Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan (2019-03-12). "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation. 15 (3): 1652–1671. doi:10.1021/acs.jctc.8b01176. ISSN 1549-9618. PMID 30741547. S2CID 73419235.
Wang, Zikuan; Neese, Frank (2023). "Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules". The Journal of Chemical Physics. 158 (18): 184102. Bibcode:2023JChPh.158r4102W. doi:10.1063/5.0141686. PMID 37154284. S2CID 258565304.

harvard.edu

ui.adsabs.harvard.edu

Hückel, Erich (1931). "Quantentheoretische Beiträge zum Benzolproblem I". Zeitschrift für Physik (in German). 70 (3–4). Springer Science and Business Media LLC: 204–286. Bibcode:1931ZPhy...70..204H. doi:10.1007/bf01339530. ISSN 1434-6001. S2CID 186218131.
Hückel, Erich (1931). "Quanstentheoretische Beiträge zum Benzolproblem II". Zeitschrift für Physik (in German). 72 (5–6). Springer Science and Business Media LLC: 310–337. Bibcode:1931ZPhy...72..310H. doi:10.1007/bf01341953. ISSN 1434-6001.
Hückel, Erich (1932). "Quantentheoretische Beiträge zum Problem der aromatischen und ungesättigten Verbindungen. III". Zeitschrift für Physik (in German). 76 (9–10). Springer Science and Business Media LLC: 628–648. Bibcode:1932ZPhy...76..628H. doi:10.1007/bf01341936. ISSN 1434-6001. S2CID 121787219.
Hückel, Erich (1933). "Die freien Radikale der organischen Chemie IV". Zeitschrift für Physik (in German). 83 (9–10). Springer Science and Business Media LLC: 632–668. Bibcode:1933ZPhy...83..632H. doi:10.1007/bf01330865. ISSN 1434-6001. S2CID 121710615.
Hoffmann, Roald (1963-09-15). "An Extended Hückel Theory. I. Hydrocarbons". The Journal of Chemical Physics. 39 (6). AIP Publishing: 1397–1412. Bibcode:1963JChPh..39.1397H. doi:10.1063/1.1734456. ISSN 0021-9606.
Pariser, Rudolph; Parr, Robert G. (1953). "A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.". The Journal of Chemical Physics. 21 (3). AIP Publishing: 466–471. Bibcode:1953JChPh..21..466P. doi:10.1063/1.1698929. ISSN 0021-9606.
Pariser, Rudolph; Parr, Robert G. (1953). "A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II". The Journal of Chemical Physics. 21 (5). AIP Publishing: 767–776. Bibcode:1953JChPh..21..767P. doi:10.1063/1.1699030. ISSN 0021-9606.
Wang, Zikuan; Neese, Frank (2023). "Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules". The Journal of Chemical Physics. 158 (18): 184102. Bibcode:2023JChPh.158r4102W. doi:10.1063/5.0141686. PMID 37154284. S2CID 258565304.

nih.gov

pubmed.ncbi.nlm.nih.gov

Stewart, James J. P. (2007). "Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements". Journal of Molecular Modeling. 13 (12): 1173–1213. doi:10.1007/s00894-007-0233-4. PMC 2039871. PMID 17828561.
Stewart, James J. P. (2013). "Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters". Journal of Molecular Modeling. 19 (1): 1–32. doi:10.1007/s00894-012-1667-x. PMC 3536963. PMID 23187683.
Dral, Pavlo O.; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Weber, Wolfgang; Steiger, Rainer; Scholten, Mirjam; Thiel, Walter (2016). "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters". Journal of Chemical Theory and Computation. 12 (3): 1082–1096. doi:10.1021/acs.jctc.5b01046. PMC 4785507. PMID 26771204.
Tuna, Deniz; Lu, You; Koslowski, Axel; Thiel, Walter (2016). "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States". Journal of Chemical Theory and Computation. 12 (9): 4400–4422. doi:10.1021/acs.jctc.6b00403. PMID 27380455.
Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan (2019-03-12). "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation. 15 (3): 1652–1671. doi:10.1021/acs.jctc.8b01176. ISSN 1549-9618. PMID 30741547. S2CID 73419235.
Wang, Zikuan; Neese, Frank (2023). "Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules". The Journal of Chemical Physics. 158 (18): 184102. Bibcode:2023JChPh.158r4102W. doi:10.1063/5.0141686. PMID 37154284. S2CID 258565304.

ncbi.nlm.nih.gov

Stewart, James J. P. (2007). "Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements". Journal of Molecular Modeling. 13 (12): 1173–1213. doi:10.1007/s00894-007-0233-4. PMC 2039871. PMID 17828561.
Stewart, James J. P. (2013). "Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters". Journal of Molecular Modeling. 19 (1): 1–32. doi:10.1007/s00894-012-1667-x. PMC 3536963. PMID 23187683.
Dral, Pavlo O.; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Weber, Wolfgang; Steiger, Rainer; Scholten, Mirjam; Thiel, Walter (2016). "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters". Journal of Chemical Theory and Computation. 12 (3): 1082–1096. doi:10.1021/acs.jctc.5b01046. PMC 4785507. PMID 26771204.

semanticscholar.org

api.semanticscholar.org

Hückel, Erich (1931). "Quantentheoretische Beiträge zum Benzolproblem I". Zeitschrift für Physik (in German). 70 (3–4). Springer Science and Business Media LLC: 204–286. Bibcode:1931ZPhy...70..204H. doi:10.1007/bf01339530. ISSN 1434-6001. S2CID 186218131.
Hückel, Erich (1932). "Quantentheoretische Beiträge zum Problem der aromatischen und ungesättigten Verbindungen. III". Zeitschrift für Physik (in German). 76 (9–10). Springer Science and Business Media LLC: 628–648. Bibcode:1932ZPhy...76..628H. doi:10.1007/bf01341936. ISSN 1434-6001. S2CID 121787219.
Hückel, Erich (1933). "Die freien Radikale der organischen Chemie IV". Zeitschrift für Physik (in German). 83 (9–10). Springer Science and Business Media LLC: 632–668. Bibcode:1933ZPhy...83..632H. doi:10.1007/bf01330865. ISSN 1434-6001. S2CID 121710615.
James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method". The Journal of Computational Chemistry. 10 (2): 209–220. doi:10.1002/jcc.540100208. S2CID 36907984.
Nanda, D. N.; Jug, Karl (1980). "SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization". Theoretica Chimica Acta. 57 (2). Springer Science and Business Media LLC: 95–106. doi:10.1007/bf00574898. ISSN 0040-5744. S2CID 98468383.
Seifert, Gotthard; Joswig, Jan-Ole (2012). "Density-functional tight binding—an approximate density-functional theory method". WIREs Computational Molecular Science. 2 (3): 456–465. doi:10.1002/wcms.1094. S2CID 121521740.
Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan (2019-03-12). "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation. 15 (3): 1652–1671. doi:10.1021/acs.jctc.8b01176. ISSN 1549-9618. PMID 30741547. S2CID 73419235.
Wang, Zikuan; Neese, Frank (2023). "Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules". The Journal of Chemical Physics. 158 (18): 184102. Bibcode:2023JChPh.158r4102W. doi:10.1063/5.0141686. PMID 37154284. S2CID 258565304.

worldcat.org

search.worldcat.org

Hückel, Erich (1931). "Quantentheoretische Beiträge zum Benzolproblem I". Zeitschrift für Physik (in German). 70 (3–4). Springer Science and Business Media LLC: 204–286. Bibcode:1931ZPhy...70..204H. doi:10.1007/bf01339530. ISSN 1434-6001. S2CID 186218131.
Hückel, Erich (1931). "Quanstentheoretische Beiträge zum Benzolproblem II". Zeitschrift für Physik (in German). 72 (5–6). Springer Science and Business Media LLC: 310–337. Bibcode:1931ZPhy...72..310H. doi:10.1007/bf01341953. ISSN 1434-6001.
Hückel, Erich (1932). "Quantentheoretische Beiträge zum Problem der aromatischen und ungesättigten Verbindungen. III". Zeitschrift für Physik (in German). 76 (9–10). Springer Science and Business Media LLC: 628–648. Bibcode:1932ZPhy...76..628H. doi:10.1007/bf01341936. ISSN 1434-6001. S2CID 121787219.
Hückel, Erich (1933). "Die freien Radikale der organischen Chemie IV". Zeitschrift für Physik (in German). 83 (9–10). Springer Science and Business Media LLC: 632–668. Bibcode:1933ZPhy...83..632H. doi:10.1007/bf01330865. ISSN 1434-6001. S2CID 121710615.
Hoffmann, Roald (1963-09-15). "An Extended Hückel Theory. I. Hydrocarbons". The Journal of Chemical Physics. 39 (6). AIP Publishing: 1397–1412. Bibcode:1963JChPh..39.1397H. doi:10.1063/1.1734456. ISSN 0021-9606.
Pariser, Rudolph; Parr, Robert G. (1953). "A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.". The Journal of Chemical Physics. 21 (3). AIP Publishing: 466–471. Bibcode:1953JChPh..21..466P. doi:10.1063/1.1698929. ISSN 0021-9606.
Pariser, Rudolph; Parr, Robert G. (1953). "A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II". The Journal of Chemical Physics. 21 (5). AIP Publishing: 767–776. Bibcode:1953JChPh..21..767P. doi:10.1063/1.1699030. ISSN 0021-9606.
Pople, J. A. (1953). "Electron interaction in unsaturated hydrocarbons". Transactions of the Faraday Society. 49. Royal Society of Chemistry (RSC): 1375. doi:10.1039/tf9534901375. ISSN 0014-7672.
Nanda, D. N.; Jug, Karl (1980). "SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization". Theoretica Chimica Acta. 57 (2). Springer Science and Business Media LLC: 95–106. doi:10.1007/bf00574898. ISSN 0040-5744. S2CID 98468383.
Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan (2019-03-12). "GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation. 15 (3): 1652–1671. doi:10.1021/acs.jctc.8b01176. ISSN 1549-9618. PMID 30741547. S2CID 73419235.