Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms
Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Carbó-Dorca, Ramon [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2012 |
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| Schlagwörter: |
Comparison of atomic populations |
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| Übergeordnetes Werk: |
Enthalten in: Journal of mathematical chemistry - Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987, 51(2012), 2 vom: 28. Nov., Seite 774-784 |
|---|---|
| Übergeordnetes Werk: |
volume:51 ; year:2012 ; number:2 ; day:28 ; month:11 ; pages:774-784 |
| Links: |
|---|
| DOI / URN: |
10.1007/s10910-012-0116-5 |
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| Katalog-ID: |
SPR014549077 |
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| 520 | |a Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. | ||
| 650 | 4 | |a Atomic populations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Mulliken atomic populations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Global atomic populations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Shape populations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Comparison of atomic populations |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Euclidian and Minkowski distances |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Cosine similarity index |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Shannon entropy |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Rao distribution comparison |7 (dpeaa)DE-He213 | |
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| 856 | 4 | 0 | |u https://dx.doi.org/10.1007/s10910-012-0116-5 |z lizenzpflichtig |3 Volltext |
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10.1007/s10910-012-0116-5 doi (DE-627)SPR014549077 (SPR)s10910-012-0116-5-e DE-627 ger DE-627 rakwb eng 540 510 ASE 35.05 bkl Carbó-Dorca, Ramon verfasserin aut Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. Atomic populations (dpeaa)DE-He213 Mulliken atomic populations (dpeaa)DE-He213 Global atomic populations (dpeaa)DE-He213 Shape populations (dpeaa)DE-He213 Comparison of atomic populations (dpeaa)DE-He213 Euclidian and Minkowski distances (dpeaa)DE-He213 Cosine similarity index (dpeaa)DE-He213 Shannon entropy (dpeaa)DE-He213 Rao distribution comparison (dpeaa)DE-He213 Enthalten in Journal of mathematical chemistry Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987 51(2012), 2 vom: 28. Nov., Seite 774-784 (DE-627)30246879X (DE-600)1491406-2 1572-8897 nnns volume:51 year:2012 number:2 day:28 month:11 pages:774-784 https://dx.doi.org/10.1007/s10910-012-0116-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-MAT SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.05 ASE AR 51 2012 2 28 11 774-784 |
| spelling |
10.1007/s10910-012-0116-5 doi (DE-627)SPR014549077 (SPR)s10910-012-0116-5-e DE-627 ger DE-627 rakwb eng 540 510 ASE 35.05 bkl Carbó-Dorca, Ramon verfasserin aut Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. Atomic populations (dpeaa)DE-He213 Mulliken atomic populations (dpeaa)DE-He213 Global atomic populations (dpeaa)DE-He213 Shape populations (dpeaa)DE-He213 Comparison of atomic populations (dpeaa)DE-He213 Euclidian and Minkowski distances (dpeaa)DE-He213 Cosine similarity index (dpeaa)DE-He213 Shannon entropy (dpeaa)DE-He213 Rao distribution comparison (dpeaa)DE-He213 Enthalten in Journal of mathematical chemistry Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987 51(2012), 2 vom: 28. Nov., Seite 774-784 (DE-627)30246879X (DE-600)1491406-2 1572-8897 nnns volume:51 year:2012 number:2 day:28 month:11 pages:774-784 https://dx.doi.org/10.1007/s10910-012-0116-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-MAT SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.05 ASE AR 51 2012 2 28 11 774-784 |
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10.1007/s10910-012-0116-5 doi (DE-627)SPR014549077 (SPR)s10910-012-0116-5-e DE-627 ger DE-627 rakwb eng 540 510 ASE 35.05 bkl Carbó-Dorca, Ramon verfasserin aut Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. Atomic populations (dpeaa)DE-He213 Mulliken atomic populations (dpeaa)DE-He213 Global atomic populations (dpeaa)DE-He213 Shape populations (dpeaa)DE-He213 Comparison of atomic populations (dpeaa)DE-He213 Euclidian and Minkowski distances (dpeaa)DE-He213 Cosine similarity index (dpeaa)DE-He213 Shannon entropy (dpeaa)DE-He213 Rao distribution comparison (dpeaa)DE-He213 Enthalten in Journal of mathematical chemistry Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987 51(2012), 2 vom: 28. Nov., Seite 774-784 (DE-627)30246879X (DE-600)1491406-2 1572-8897 nnns volume:51 year:2012 number:2 day:28 month:11 pages:774-784 https://dx.doi.org/10.1007/s10910-012-0116-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-MAT SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.05 ASE AR 51 2012 2 28 11 774-784 |
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10.1007/s10910-012-0116-5 doi (DE-627)SPR014549077 (SPR)s10910-012-0116-5-e DE-627 ger DE-627 rakwb eng 540 510 ASE 35.05 bkl Carbó-Dorca, Ramon verfasserin aut Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. Atomic populations (dpeaa)DE-He213 Mulliken atomic populations (dpeaa)DE-He213 Global atomic populations (dpeaa)DE-He213 Shape populations (dpeaa)DE-He213 Comparison of atomic populations (dpeaa)DE-He213 Euclidian and Minkowski distances (dpeaa)DE-He213 Cosine similarity index (dpeaa)DE-He213 Shannon entropy (dpeaa)DE-He213 Rao distribution comparison (dpeaa)DE-He213 Enthalten in Journal of mathematical chemistry Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987 51(2012), 2 vom: 28. Nov., Seite 774-784 (DE-627)30246879X (DE-600)1491406-2 1572-8897 nnns volume:51 year:2012 number:2 day:28 month:11 pages:774-784 https://dx.doi.org/10.1007/s10910-012-0116-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-MAT SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.05 ASE AR 51 2012 2 28 11 774-784 |
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10.1007/s10910-012-0116-5 doi (DE-627)SPR014549077 (SPR)s10910-012-0116-5-e DE-627 ger DE-627 rakwb eng 540 510 ASE 35.05 bkl Carbó-Dorca, Ramon verfasserin aut Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. Atomic populations (dpeaa)DE-He213 Mulliken atomic populations (dpeaa)DE-He213 Global atomic populations (dpeaa)DE-He213 Shape populations (dpeaa)DE-He213 Comparison of atomic populations (dpeaa)DE-He213 Euclidian and Minkowski distances (dpeaa)DE-He213 Cosine similarity index (dpeaa)DE-He213 Shannon entropy (dpeaa)DE-He213 Rao distribution comparison (dpeaa)DE-He213 Enthalten in Journal of mathematical chemistry Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987 51(2012), 2 vom: 28. Nov., Seite 774-784 (DE-627)30246879X (DE-600)1491406-2 1572-8897 nnns volume:51 year:2012 number:2 day:28 month:11 pages:774-784 https://dx.doi.org/10.1007/s10910-012-0116-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-MAT SSG-OPC-ASE GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.05 ASE AR 51 2012 2 28 11 774-784 |
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However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Atomic populations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Mulliken atomic populations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Global atomic populations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Shape populations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Comparison of atomic populations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Euclidian and Minkowski distances</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Cosine similarity index</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Shannon entropy</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Rao distribution comparison</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of mathematical chemistry</subfield><subfield code="d">Dordrecht [u.a.] : Springer Science + Business Media B.V., 1987</subfield><subfield code="g">51(2012), 2 vom: 28. 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Carbó-Dorca, Ramon |
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Carbó-Dorca, Ramon ddc 540 bkl 35.05 misc Atomic populations misc Mulliken atomic populations misc Global atomic populations misc Shape populations misc Comparison of atomic populations misc Euclidian and Minkowski distances misc Cosine similarity index misc Shannon entropy misc Rao distribution comparison Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms |
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540 510 ASE 35.05 bkl Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms Atomic populations (dpeaa)DE-He213 Mulliken atomic populations (dpeaa)DE-He213 Global atomic populations (dpeaa)DE-He213 Shape populations (dpeaa)DE-He213 Comparison of atomic populations (dpeaa)DE-He213 Euclidian and Minkowski distances (dpeaa)DE-He213 Cosine similarity index (dpeaa)DE-He213 Shannon entropy (dpeaa)DE-He213 Rao distribution comparison (dpeaa)DE-He213 |
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ddc 540 bkl 35.05 misc Atomic populations misc Mulliken atomic populations misc Global atomic populations misc Shape populations misc Comparison of atomic populations misc Euclidian and Minkowski distances misc Cosine similarity index misc Shannon entropy misc Rao distribution comparison |
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simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms |
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Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms |
| abstract |
Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. |
| abstractGer |
Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. |
| abstract_unstemmed |
Abstract For any molecular structure and under arbitrarily varied theoretical computational levels, the concept of atomic population, initially proposed by Mulliken and now present with many variants in quantum chemical studies, can be used to obtain a set of polarized atomic charges, as it is well known. However, it has not been studied yet how atomic populations can be also the basis for constructing discrete probability distributions in the form of shape atomic population distributions. This kind of discrete molecular probability distributions can be easily used to perform numerical comparisons between various theoretical levels employed (varying computational methods and basis sets), among diverse molecular isomers or amid molecular states. Distance dissimilarity and cosine similarity indices or Shannon entropy can be employed to compare the pairs of atomic populations and at the same time to obtain new molecular descriptor parameters. |
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| container_issue |
2 |
| title_short |
Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms |
| url |
https://dx.doi.org/10.1007/s10910-012-0116-5 |
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true |
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| doi_str |
10.1007/s10910-012-0116-5 |
| up_date |
2024-07-04T02:12:57.638Z |
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1803612772255137792 |
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| score |
7.399205 |