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1. Full Text Fragmentation at sp2 carbon atoms in fragment molecular orbital method
by Akinaga, Yoshinobu and Kato, Koichiro and Nakano, Tatsuya and Fukuzawa, Kaori and Mochizuki, Yuji
Journal of computational chemistry, ISSN 0192-8651, 06/2020, Volume 41, Issue 15, pp. 1416 - 1420
fragment molecular orbital method | molecular fragmentation | peptide bond | sp2 carbon atom | Molecular orbitals | Trimers | Carbon | Forecasting | Fragmentation | Index Medicus
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2. Exploring chemistry with electronic structure methods
by Foresman, James B., author and Frisch, AEleen, author
2015, Third edition., ISBN 9781935522034, xv, 531 pages
Molecular orbitals | Data processing | Chemistry | Electronic structure | Chemical models
Book
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3. Full Text Fragmentation Methods: A Route to Accurate Calculations on Large Systems
by Gordon, Mark S and Fedorov, Dmitri G and Pruitt, Spencer R and Slipchenko, Lyudmila V
Chemical reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 632 - 672
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Measurement | Polarization (Electricity) | Analysis | Voltage | Chemical bonds | Molecular orbitals | Research | Excited state chemistry | Solvents | Molecular chemistry | Peptides | Polymers | Nanostructured materials | Quantum theory | Quantum chemistry | Mathematical analysis | Quantum mechanics | Nanomaterials | Fragmentation
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4. Full Text Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method
by Yoshida, Norio
The Journal of chemical physics, ISSN 0021-9606, 06/2014, Volume 140, Issue 21, pp. 214118 - 214118
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Proteins | Solvents | Electronic structure | Molecular orbitals | Mathematical models | Trimers | Computing time | Physical properties | Three dimensional models | Fragmentation | MONOMERS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | MOLECULAR ORBITAL METHOD | POTENTIALS | ELECTRONIC STRUCTURE | INTERACTIONS | VARIATIONAL METHODS | ACCURACY | MOLECULES | SOLVENTS | PHYSICAL PROPERTIES | SOLUTES | PROTEINS | EFFICIENCY
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5. Alloy design based on molecular orbital method
by Morinaga, Masahiko
Materials transactions, ISSN 1345-9678, 2016, Volume 57, Issue 3, pp. 213 - 226
Metal oxide | Hydrogen storage | Metal hydride | Molecular orbital method | Hydrocarbon | Atomization energy | Alloy design | Catalyst | Materials Science | Technology | Materials Science, Multidisciplinary | Metallurgy & Metallurgical Engineering | Science & Technology | Alloy development | Mathematical analysis | Hydrocarbons | Chemical bonds | Molecular orbitals | Hydrides | Alloying | Magnesium
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6. Full Text RI‐MP3 calculations of biomolecules based on the fragment molecular orbital method
by Ishikawa, Takeshi and Sakakura, Kota and Mochizuki, Yuji
Journal of computational chemistry, ISSN 0192-8651, 09/2018, Volume 39, Issue 24, pp. 1970 - 1978
fragment molecular orbital method | biomolecule | resolution of the identity approximation | electron correlation | third‐order Møller–Plesset perturbation theory | third-order Møller–Plesset perturbation theory | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Rheumatoid factor | Biotechnology | Biochemistry | Analysis | Methods | Proteins | MP3 | Errors | Approximation | Mathematical analysis | Digital music | Molecular orbitals | Ligands | Biomolecules | Fragmentation | Index Medicus
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7. Full Text Classical Valence Bond Approach by Modern Methods
by Wu, Wei and Su, Peifeng and Shaik, Sason and Hiberty, Philippe C
Chemical reviews, ISSN 0009-2665, 11/2011, Volume 111, Issue 11, pp. 7557 - 7593
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Usage | Valence | Ionization | Density functionals | Molecular orbitals | Research | Quantum theory | Bond strength | Bonding
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