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2009, 1. Aufl., ISBN 9780470373170, xii, 238
Book
Journal of physics. B, Atomic, molecular, and optical physics, ISSN 0953-4075, 11/2019, Volume 52, Issue 24, p. 245003
Journal Article
Wiley interdisciplinary reviews. Computational molecular science, ISSN 1759-0876, 05/2012, Volume 2, Issue 3, pp. 456 - 465
Physical Sciences | Chemistry | Life Sciences & Biomedicine | Chemistry, Multidisciplinary | Science & Technology | Mathematical & Computational Biology | Binding | Orbitals | Methodology | Matrix methods | Neutral atoms | Density | Electronic structure | Foundations | Mathematical analysis | Theories | Density functional theory | Interactions | Atomic structure
Journal Article
Theoretical chemistry accounts, ISSN 1432-881X, 5/2008, Volume 120, Issue 1, pp. 215 - 241
Journal Article
2014, 1st ed., ISBN 0199662444, xiv, 286
Book
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 10/2012, Volume 14, Issue 38, pp. 13171 - 13174
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | General and physical chemistry | Exact sciences and technology | Exchange | Transition metals | Approximation | Ion exchangers | Mathematical analysis | Isomerization | Lattice parameters | Density
Journal Article
Journal of power sources, ISSN 0378-7753, 02/2017, Volume 342, pp. 64 - 69
C-based MXene | Density functional theory | Lithium-sulfur battery | Anchoring material | Ti | Shuttle effect | Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Electrochemistry | Chemistry, Physical | Energy & Fuels | Science & Technology | Density functionals | Sulfur compounds | Batteries | Adsorption | Carbides
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
Journal Article
International journal of quantum chemistry, ISSN 0020-7608, 06/2016, Volume 116, Issue 11, pp. 819 - 833
kinetic energy functional | self‐consistent calculation | machine learning | density functional theory | orbital free | self-consistent calculation | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Density functionals | Algorithms | Machine learning | Force and energy
Journal Article