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81. Full Text Relativistic adiabatic time‐dependent density functional theory using hybrid functionals and noncollinear spin magnetization
by Bast, Radovan and Jensen, Hans Jørgen Aa and Saue, Trond
International journal of quantum chemistry, ISSN 0020-7608, 2009, Volume 109, Issue 10, pp. 2091 - 2112
relativistic electronic structure theory | time‐dependent density functional theory (TDDFT) | uranyl | group 12 atoms | adiabatic approximation | Time-dependent density functional theory (TDDFT) | Adiabatic approximation | Relativistic electronic structure theory | Group 12 atoms | Uranyl | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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82. Full Text Functional decline after incident wrist fractures—Study of Osteoporotic Fractures: prospective cohort study
by Edwards, Beatrice J and Song, Jing and Dunlop, Dorothy D and Fink, Howard A and Cauley, Jane A
BMJ, ISSN 0959-8138, 2010, Volume 341, Issue 7765, pp. 189 - 189
Wrist | RESEARCH | Body mass index | Health status | Cohort studies | Osteoporotic fractures | Older adults | Medicine, General & Internal | Life Sciences & Biomedicine | General & Internal Medicine | Science & Technology | Prognosis | Prospective Studies | Bone Density - physiology | Wrist Injuries - physiopathology | Fractures, Spontaneous - physiopathology | Humans | Risk Factors | Fractures, Bone - physiopathology | Female | Osteoporosis, Postmenopausal - physiopathology | Aged | Womens health | Fractures | Index Medicus | Abridged Index Medicus
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83. Full Text Adiponitrile (C6H8N2): A New Bi‐Functional Additive for High‐Performance Li‐Metal Batteries
by Lee, Seon Hwa and Hwang, Jang‐Yeon and Park, Seong‐Jin and Park, Geon‐Tae and Sun, Yang‐Kook
Advanced functional materials, ISSN 1616-301X, 07/2019, Volume 29, Issue 30, pp. 1902496 - n/a
bi‐functional additives | lithium‐metal batteries | fast charging | Ni‐rich NCM cathodes | high‐energy density | Materials Science | Materials Science, Multidisciplinary | Physics, Condensed Matter | Science & Technology - Other Topics | Chemistry, Physical | Physics | Science & Technology | Physics, Applied | Physical Sciences | Chemistry | Nanoscience & Nanotechnology | Technology | Chemistry, Multidisciplinary | Electrolytes | Nitriles | Batteries | Computer storage devices | Additives | Battery cycles | Rechargeable batteries | Organic chemistry | Flux density | Anode effect | Nickel | Cathodes | Organic compounds | Concentration gradient | Energy storage
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84. Full Text Artificial photosynthesis - functional devices for light driven water splitting with photoactive anodes based on molecular catalysts
by Gao, Yan and Zhang, Linlin and Ding, Xin and Sun, Licheng
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 5/2014, Volume 16, Issue 24, pp. 128 - 1213
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Water splitting | Catalysts | Nanostructure | Catalysis | Devices | Titanium dioxide | Density | Anodes
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85. Full Text Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
by Mardirossian, Narbe and Head-Gordon, Martin and Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
The Journal of chemical physics, ISSN 0021-9606, 06/2018, Volume 148, Issue 24, pp. 241736 - 241736
Perturbation theory | Organic chemistry | Data analysis | Electronic structure | Data points | Functionals | Outliers (statistics) | Mathematical analysis | Density | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | Special Topic | Data-Enabled Theoretical Chemistry
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86. Full Text Functional Mesoporous Carbon‐Coated Separator for Long‐Life, High‐Energy Lithium–Sulfur Batteries
by Balach, Juan and Jaumann, Tony and Klose, Markus and Oswald, Steffen and Eckert, Jürgen and Giebeler, Lars
Advanced functional materials, ISSN 1616-301X, 09/2015, Volume 25, Issue 33, pp. 5285 - 5291
long cycle life | lithium–sulfur batteries | mesoporous carbon | separators | electrochemical performance | lithium-sulfur batteries | Materials Science | Materials Science, Multidisciplinary | Physics, Condensed Matter | Science & Technology - Other Topics | Chemistry, Physical | Physics | Science & Technology | Physics, Applied | Physical Sciences | Chemistry | Nanoscience & Nanotechnology | Technology | Chemistry, Multidisciplinary | Electrochemistry | Sulfur compounds | Batteries | Sulfur | Fading | Performance enhancement | Energy density | Separators | Carbon | Cathodes | Lithium sulfur batteries
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87. Full Text Relative Energy Computations with Approximate Density Functional Theory—A Caveat
by Schreiner, Peter R
Angewandte Chemie (International ed.), ISSN 1433-7851, 06/2007, Volume 46, Issue 23, pp. 4217 - 4219
density functional calculations | correlation energy | computational chemistry | hydrocarbons | Hydrocarbons | Computational chemistry | Density functional calculations | Correlation energy | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Quantum Theory | Molecular Structure | Hydrocarbons - chemistry | Models, Chemical | Computer Simulation | Index Medicus
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88. Full Text DFT‐D4 counterparts of leading meta‐generalized‐gradient approximation and hybrid density functionals for energetics and geometries
by Najibi, Asim and Goerigk, Lars
Journal of computational chemistry, ISSN 0192-8651, 11/2020, Volume 41, Issue 30, pp. 2562 - 2572
benchmarking | dispersion corrections | density functional theory | London dispersion | geometry optimizations | noncovalent interactions | thermochemistry | Peptides | Density functionals | Analysis | Damping | Approximation | Mathematical analysis | Chemical reactions | Dimers | Trimers | Coordination compounds | Index Medicus
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89. Full Text A solvation‐free‐energy functional: A reference‐modified density functional formulation
by Sumi, Tomonari and Mitsutake, Ayori and Maruyama, Yutaka
Journal of computational chemistry, ISSN 0192-8651, 07/2015, Volume 36, Issue 18, pp. 1359 - 1369
amino acid side‐chain | chignolin | classical density functional theory | water | 3D‐RISM theory | salvation‐free‐energy | Water | Salvation-free-energy | Classical density functional theory | Chignolin | 3D-RISM theory | Amino acid side-chain | amino acid side-chain | salvation-free-energy | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Amino Acids - chemistry | Thermodynamics | Quantum Theory | Oligopeptides - chemistry | Organic Chemicals - chemistry | Solubility | Density functionals | Analysis | Molecules | Liquids | Energy | Density | Index Medicus
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90. Full Text The XYG3 type of doubly hybrid density functionals
by Su, Neil Qiang and Xu, Xin
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 11/2016, Volume 6, Issue 6, pp. 721 - 747
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Perturbation theory | Evaluation | Orbitals | Theory | Adiabatic | Density | Errors | Electronic structure | Adiabatic flow | Ionization | Linearity | Theories | Ionization potentials | New classes | Density functional theory | Scaling
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