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2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
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P450 Enzymes: Their Structure, Reactivity, and SelectivityModeled by QM/MM Calculations
Chemical reviews, ISSN 0009-2665, 02/2010, Volume 110, Issue 2, pp. 949 - 1017
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Protons | Cytochrome P-450 Enzyme System - chemistry | Quantum Theory | Biocatalysis | Protein Isoforms - metabolism | Oxidation-Reduction | Protein Isoforms - chemistry | Cytochrome P-450 Enzyme System - metabolism | Models, Molecular | Static Electricity | Molecular mechanics | Usage | Cytochrome P-450 | Density functionals | Chemical properties | Structure | Quantum theory | Enzymes | Chemical reactions | Biochemistry | Molecular physics | Quantum physics | Index Medicus
Journal Article
Computational materials science, ISSN 0927-0256, 01/2014, Volume 81, pp. 446 - 452
High-throughput | Pseudopotentials | Density functional theory | Materials Science | Technology | Materials Science, Multidisciplinary | Science & Technology | Electron states | Condensed matter: electronic structure, electrical, magnetic, and optical properties | Physics | Exact sciences and technology | Electron density of states and band structure of crystalline solids | Availability | Freeware | Accuracy | Computation | Mathematical analysis | Benchmarking | Optimization | Physics - Materials Science
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Science (American Association for the Advancement of Science), ISSN 0036-8075, 2016, Volume 351, Issue 6280, pp. 1415 - U81
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Electrochimica acta, ISSN 0013-4686, 2010, Volume 55, Issue 27, pp. 7975 - 7981
Reaction mechanism | Oxygen reduction reaction | DFT | Electrochemistry | Chemistry | General and physical chemistry | Kinetics and mechanism of reactions | Exact sciences and technology | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
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The journal of physical chemistry letters, ISSN 1948-7185, 2015, Volume 6, Issue 8, pp. 1461 - 1466
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 02/2018, Volume 14, Issue 2, pp. 710 - 725
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Time dependence | Computational chemistry | Excitons | Mathematical analysis | Oscillator strengths | Benchmarks | Density functional theory | Wave functions | Charge transfer
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Journal of computational physics, ISSN 0021-9991, 2009, Volume 228, Issue 22, pp. 8367 - 8379
Density functional theory | Spatial partitioning | Electronic structure theory | Atom-centered basis functions | Numerical integration grid | Physical Sciences | Computer Science, Interdisciplinary Applications | Technology | Physics, Mathematical | Computer Science | Physics | Science & Technology | General | Mathematical methods in physics | Exact sciences and technology | Computational techniques | Algorithms | ALGORITHMS | ELECTRONIC STRUCTURE | FUNCTIONS | DENSITY FUNCTIONAL METHOD | ELECTRONS | MATHEMATICAL METHODS AND COMPUTING
Journal Article
Chemphyschem, ISSN 1439-4235, 08/2013, Volume 14, Issue 11, pp. 2450 - 2461
donor–acceptor systems | chromophores | density functional calculations | nonlinear optics | charge transfer | Chromophores | Density functional calculations | Donor-acceptor systems | Charge transfer | Nonlinear optics | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Density-functional theory | Fundamental areas of phenomenology (including applications) | Properties of molecules and molecular ions | Optical susceptibility, hyperpolarizability | Exact sciences and technology | Optics | Molecular properties and interactions with photons | Atomic and molecular physics | Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) | Electronic structure of atoms, molecules and their ions: theory | Electric and magnetic moments (and derivatives), polarizability and magnetic susceptibility | Ab initio calculations | Specific gravity | Ionization | Optical properties | Analysis
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