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21. Full Text Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm
by Yonehara, Takehiro and Hanasaki, Kota and Takatsuka, Kazuo
Chemical reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 499 - 542
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Potential energy | Measurement | Spin coupling | Analysis | Molecular orbitals | Wave functions | Electron spin | Chemical reactions | Molecular chemistry | Mathematical models | Quantum theory | Born-Oppenheimer approximation | Dynamics | Dynamic tests
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22. Full Text A density functional theory study on mechanisms of [4 + 2] annulation of enal with α‐methylene cycloalkanone catalyzed by N‐heterocyclic carbene
by He, Nan and Zhu, Yanyan and Zhu, Zhenhua and Yang, Yankai and Zhang, Wenjing and Wei, Donghui and Qu, Lingbo and Tang, Mingsheng and Chen, Hongsheng
International journal of quantum chemistry, ISSN 0020-7608, 12/2019, Volume 119, Issue 24, p. n/a
reaction mechanism | [4 + 2] cycloaddition | N‐heterocyclic carbene | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Protons | Regeneration | Organic chemistry | Energy gap | Cycloaddition | Catalysts | Molecular orbitals | Chemical reactions | Density functional theory | Reaction mechanisms | Lewis base | Methylene
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23. Full Text Density functional theory based generalized effective fragment potential method
by Nguyen, Kiet A and Pachter, Ruth and Day, Paul N
The Journal of chemical physics, ISSN 0021-9606, 2014, Volume 140, Issue 24, pp. 244101 - 244101
Benzene - chemistry | Quantum Theory | Static Electricity | Specific Gravity | Water - chemistry | Exchanging | Polarization | Parameters | Benchmarks | Molecular orbitals | Alkanes | Dispersion | Fragmentation | Benzene | Clusters | Chemical bonds | Density functional theory | Dimers | Kinetic energy | Index Medicus | EXTRAPOLATION | HARTREE-FOCK METHOD | BENZENE | DENSITY FUNCTIONAL METHOD | POLARIZABILITY | KINETIC ENERGY | ATOMIC AND MOLECULAR PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | MOLECULAR ORBITAL METHOD | POLARIZATION | ALKANES | MOLECULES
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24. Full Text Photoelectron spectroscopy and density functional theory studies of (FeS): MH- (m = 2-4) cluster anions: Effects of the single hydrogen
by Yin, Shi and Bernstein, Elliot R
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2017, Volume 20, Issue 1, pp. 367 - 382
Theory | Iron sulfides | Hydrogen | Molecular orbitals | Spectroscopic analysis | Iron | Electron distribution | Isomers | Photoelectron spectroscopy | Charge distribution | Anions | Detachment | Mathematical analysis | Spectrum analysis | Clusters | Chemical bonds | Density functional theory | Chemical properties | Sulfur
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25. Full Text Heterogeneous reduction of U6+ by structural Fe2+ from theory and experiment
by Skomurski, F.N and Ilton, E.S and Engelhard, M.H and Arey, B.W and Rosso, K.M and Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Geochimica et cosmochimica acta, ISSN 0016-7037, 11/2011, Volume 75, Issue 22, pp. 7277 - 7290
Physical Sciences | Science & Technology | Geochemistry & Geophysics | Reduction | Precipitation | Magnetite | Uranium | Surface chemistry | Mathematical models | Iron | Precipitates | URANIUM | ELECTRON TRANSFER | ELECTRONS | MONOCRYSTALS | STABILITY | IRON | ELECTRON MICROSCOPY | MOLECULAR ORBITAL METHOD | ADSORPTION | ELECTRON EXCHANGE | CHARGE DISTRIBUTION | Environmental Molecular Sciences Laboratory | MAGNETITE | X-RAY PHOTOELECTRON SPECTROSCOPY | GEOSCIENCES | URANATES
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26. Full Text Calculation of positron binding energies using the generalized any particle propagator theory
by Romero, Jonathan and Charry, Jorge A and Flores-Moreno, Roberto and Varella, Marcio T. do N and Reyes, Andres
The Journal of chemical physics, ISSN 0021-9606, 09/2014, Volume 141, Issue 11, pp. 114103 - 114103
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | ANIONS | NUMERICAL ANALYSIS | MONTE CARLO METHOD | PARTICLES | ELECTRONS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | MOLECULAR ORBITAL METHOD | PROTONS | ACCURACY | MOLECULES | AMINO ACIDS | DNA | ATOMS | POSITRONS | MATHEMATICAL METHODS AND COMPUTING
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27. Full Text Mechanistic investigations on Pinnick oxidation: a density functional theory study
by Hussein, Aqeel A and Al-Hadedi, Azzam A. M and Mahrath, Alaa J and Moustafa, Gamal A. I and Almalki, Faisal A and Alqahtani, Alaa and Shityakov, Sergey and Algazally, Moaed E
Royal Society open science, ISSN 2054-5703, 02/2020, Volume 7, Issue 2, pp. 191568 - 191568
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | density functional theory simulations | oxidation | pinnick oxidation | transition state | molecular dynamics | molecular orbital theory
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28. Full Text Polarizable continuum model with the fragment molecular orbital‐based time‐dependent density functional theory
by Chiba, Mahito and Fedorov, Dmitri G and Kitaura, Kazuo
Journal of computational chemistry, ISSN 0192-8651, 12/2008, Volume 29, Issue 16, pp. 2667 - 2676
GAMESS | PYP | protein | LC | FMO | solvent effect | PCM | TDDFT | excited state | fragment molecular orbital | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Phenol | Photoreceptors, Microbial - chemistry | Peptides - chemistry | Solvents - chemistry | Bacterial Proteins - chemistry | Models, Molecular | Protein Conformation | Electrons | Proteins | Solvents | Molecular structure | Peptides | Models | Chemical compounds | Quantum theory | Index Medicus
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29. Full Text Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory
by Narsaria, Ayush K and Poater, J and Guerra, Celia Fonseca and Ehlers, A.W and Lammertsma, K and Bickelhaupt, F.Matthias
Journal of computational chemistry, ISSN 0192-8651, 2018, Volume 39, Issue 32, pp. 2690 - 2696
design rules | donor–acceptor systems | density functional calculations | charge‐transfer excitations | NIR absorption | charge-transfer excitations | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Density functionals | Specific gravity | Organic dyes | Analysis | Design | Time dependence | Organic chemistry | Computational chemistry | Dyes | Absorption | Molecular orbitals | Density functional theory | Charge transfer | Index Medicus | Full Paper | Full Papers
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