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2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter.... 
Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation
Book
Journal of chemical information and modeling, ISSN 1549-9596, 07/2014, Volume 54, Issue 7, pp. 1951 - 1962
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 01/2013, Volume 138, Issue 2, pp. 024111 - 024111
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles... 
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
Journal Article
Chemical communications (Cambridge, England), ISSN 1359-7345, 5/2016, Volume 52, Issue 45, pp. 7186 - 724
Recent advances in the application of first-principles calculations of NMR parameters to periodic systems have resulted in widespread interest in their use to support experimental measurement... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Models, Molecular | Crystallography, X-Ray | Quantum Theory | Temperature | Magnetic Resonance Spectroscopy - methods | Molecular Conformation | Index Medicus | State of the art | Diffraction | Dynamics | Mathematical analysis | Nuclear magnetic resonance | NMR spectroscopy | Crystallography | Optimization
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 08/2010, Volume 114, Issue 32, pp. 10235 - 10253
As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in a wide range of research areas... 
Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology | Models, Theoretical | Thermodynamics | Algorithms | Computer Simulation | Models, Molecular | Entropy | Mathematics | Measurement | Chemical equilibrium | Evaluation | Computational chemistry | Analysis | Gibbs' free energy | Index Medicus
Journal Article