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81. Full Text Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems
by Nakata, Hiroya and Fedorov, Dmitri G and Yokojima, Satoshi and Kitaura, Kazuo and Sakurai, Minoru and Nakamura, Shinichiro
The Journal of chemical physics, ISSN 0021-9606, 04/2014, Volume 140, Issue 14, pp. 144101 - 144101
Protein Conformation | Quantum Theory | Molecular Structure | Plastocyanin - chemistry | Solvents - chemistry | Synechococcus - chemistry | Proteins | Time dependence | Energy gradient | Mathematical analysis | Molecular orbitals | Density functional theory | Charge transfer | Fragmentation | Index Medicus | EXCITED STATES | EXCITATION | SOLVENTS | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | COPPER | MOLECULAR ORBITAL METHOD | TIME DEPENDENCE | POLARIZATION | GROUND STATES | ACCURACY
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82. Full Text The Unpredictability of Research Directions and the Synergy between Theory and Experiment in Physical‐Organic Chemistry
by Borden, Weston Thatcher
Israel journal of chemistry, ISSN 0021-2148, 01/2016, Volume 56, Issue 1, pp. 16 - 24
photoelectron spectroscopy | ab initio calculations | (CO)n molecules | molecular orbital theory | physical‐organic chemistry | physical-organic chemistry | CO | molecules | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Organic chemistry | Progressions | Anions | Mathematical analysis | Cooperation | Ground state | Research projects | Spectra | Radicals
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83. Full Text Theory and practice of uncommon molecular electronic configurations
by Gryn'ova, Ganna and Coote, Michelle L and Corminboeuf, Clemence
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 11/2015, Volume 5, Issue 6, pp. 440 - 459
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Polarization (spin alignment) | Removal | Molecular structure | Electron attachment | Radiation | Electronics | Materials science | Materials technology | Molecules | Alignment | Redox reactions | Kinetic energy | Configurations | Magnetic properties | Molecular orbitals | Organic chemistry | Spin dynamics | Electronic structure | Molecular electronics | External stimuli | Quantum mechanics | Computer applications | Irradiation | Mechanics | Physicochemical properties | Molecular Structures | Ab Initio Electronic Structure Methods | Computational Materials Science | Advanced Reviews | Advanced Review
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84. Full Text Spin-dependent electron transport through a Mn-phthalocyanine molecule — A steady-state density functional theory (SS-DFT) study
by Liu, Shuanglong and Xi, Yongjie and Guo, Na and Yam, Kah Meng and Zhang, Chun
Canadian journal of chemistry, ISSN 0008-4042, 2016, Volume 94, Issue 12, pp. 1002 - 1005
transport quantique | quantum transport | manganese phthalocyanine | SS-DFT | manganèse-phthalocyanine | Manganese phthalocyanine | Quantum transport | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Density functionals | Usage | Chemical properties | Electron transport | Observations | Macrocycles | Electron transfer | Molecules | Transport properties | Graphene | Electron tunneling | Molecular orbitals | Density functional theory | Nanoribbons | Metal phthalocyanines | Electron spin | Steady state | Magnetic properties
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85. Full Text Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
by Filatov, Michael and Liu, Fang and Martínez, Todd J and SLAC National Accelerator Lab., Menlo Park, CA (United States)
The Journal of chemical physics, ISSN 0021-9606, 07/2017, Volume 147, Issue 3, pp. 034113 - 034113
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Potential energy | Organic chemistry | Quantum chemistry | Mathematical analysis | Chemical bonds | Molecular orbitals | Density functional theory | Modelling | Derivatives | Intersections | Formalism | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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86. Full Text Spectroscopic (FT-IR,1H and 13C NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)
by Toubal, K and Boukabcha, N and Tamer, Ö and Benhalima, N and Altürk, S and Avcı, D and Chouaih, A and Atalay, Y and Djafri, A and Hamzaoui, F
Journal of molecular structure, ISSN 0022-2860, 11/2017, Volume 1147, pp. 569 - 581
FT-IR | Frontier molecular orbitals | UV–Vis | DFT | Nonlinear optic | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
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87. Full Text Iron phenanthrolines: A density functional theory study
by von Eschwege, Karel G and Conradie, Jeanet
Inorganica Chimica Acta, ISSN 0020-1693, 02/2018, Volume 471, pp. 391 - 396
Cyclic voltammetry | DFT | Redox potential | Redox indicator | Physical Sciences | Chemistry, Inorganic & Nuclear | Chemistry | Science & Technology | Density functionals | Chemical properties | Ionization | Analysis | Voltammetry | Molecular orbitals | Iron | Crystal oscillators | Electronegativity | Oscillators | Molecular chains | Organic chemistry | Tetragonal zirconia polycrystals | Ionization potentials | Ligands | Density functional theory | Charge transfer | Coordination compounds
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88. Full Text Gaussian-2 (G2) theory: Reduced basis set requirements
by Curtiss, Larry A and Redfern, Paul C and Smith, Brian J and Radom, Leo
The Journal of chemical physics, ISSN 0021-9606, 1996, Volume 104, Issue 13, pp. 5148 - 5152
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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89. Full Text Polarization propagator theory and the entanglement between MO excitations
by Millán, Leonardo A and Giribet, Claudia G and Aucar, Gustavo A
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2018, Volume 2, Issue 38, pp. 24832 - 24842
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Couplings | Nuclear magnetic resonance--NMR | Dependence | Molecular orbitals | Entanglement | Formalism | Quantum theory | Information theory
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90. Full Text Theoretical Studies of Au3+/0/- Clusters Using Density Funtional Theory
by Lee, Shyi Long and Kong, Yi Ting and Chen, Kuan Yu
Key engineering materials, ISSN 1013-9826, 09/2020, Volume 862, pp. 94 - 98
Lowest energy structures | DFT method | Gold clusters | Geometry | Molecular orbitals | Molecular structure | Triangles
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91. Full Text A density functional theory study on the effect of lattice impurities on the electronic structures and reactivity of fluorite
by Jiang, Wei and Gao, Zhiyong and Sun, Wei and Gao, Jiande and Hu, Yuehua and Wei Jiang
Minerals (Basel), ISSN 2075-163X, 09/2017, Volume 7, Issue 9, p. 160
Density functional theory | Fluorite | Reactivity | Impurity | Frontier molecular orbital | Physical Sciences | Mining & Mineral Processing | Mineralogy | Science & Technology | Crystals | Cerium | Molecular orbitals |