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Theoretical chemistry accounts, ISSN 1432-2234, 12/2010, Volume 128, Issue 3, pp. 295 - 305
Journal Article
Theoretical chemistry accounts, ISSN 1432-2234, 12/2005, Volume 115, Issue 4, pp. 330 - 333
We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113: 267] yields very reliable estimates of the... 
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Basis set convergence | Extrapolation formulas | Hartree–Fock limit | Correlation-consistent basis sets | Inorganic Chemistry | Organic Chemistry | Hartree-Fock limit | Physical Sciences | Chemistry, Physical | Science & Technology
Journal Article
Theoretical chemistry accounts, ISSN 1432-2234, 03/2019, Volume 138, Issue 3, pp. 1 - 13
Journal Article
Physical review. X, ISSN 2160-3308, 10/2011, Volume 1, Issue 2, pp. 1 - 15
The 2007 discovery of quantized conductance in HgTe quantum wells delivered the field of topological insulators (TIs) its first experimental confirmation.... 
Condensed Matter Physics | Graphene | Topological Insulators | Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology
Journal Article
Physical review. B, Condensed matter and materials physics, ISSN 1550-235X, 04/2006, Volume 73, Issue 15
The application of variational density functional perturbation theory (DFPT) to lattice dynamics and dielectric properties is discussed within the plane-wave... 
Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Physics, Applied
Journal Article
Annual review of physical chemistry, ISSN 0066-426X, 4/2018, Volume 69, Issue 1, pp. 177 - 203
Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that... 
electronic structure calculations | basis set extrapolation | correlation energy | potential energy surfaces | Hartree-Fock energy | Potential energy surfaces | Correlation energy | Basis set extrapolation | Electronic structure calculations | Analysis | Force and energy | Computational chemistry | Models | Hartree-Fock approximation | Chemical research
Journal Article
Journal of physics. Condensed matter, ISSN 1361-648X, 05/2018, Volume 30, Issue 21, pp. 213001 - 213001
Kohn-Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be... 
lattice energy | basis set expansion | molecular crystal | non-covalent interaction | density functional theory | London dispersion
Journal Article
Nature communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 1 - 7
Recent theoretical works have proposed atomic clocks based on narrow optical transitions in highly charged ions. The most interesting candidates for searches... 
IONS | ATOMS | GAUSSIAN-BASIS SET | SPECTROSCOPY | PROGRAM | To be checked by Faculty | Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Ions | Praseodymium | Atomic clocks | Index Medicus
Journal Article