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2009, ISBN 9783527312924, xix, 669
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way.... 
Quantum chemistry | Relativistic quantum theory | Physics | Chemistry
Book
2015, Second edition., ISBN 9783527667574, xxv, 737 pages
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view... 
Quantum chemistry | Relativistic quantum theory
Book
Inorganic Chemistry, ISSN 0020-1669, 12/2002, Volume 41, Issue 25, pp. 6928 - 6935
The theoretical study of spin-crossover compounds is very challenging as those parts of the experimental findings that concern the electronic structure of... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2004, Volume 121, Issue 22, pp. 10945 - 10956
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 139 - 149
Relativistic effects on molecular properties and energies are ubiquitous in chemistry. Their consideration in quantum chemical calculations requires Dirac's... 
TRANSFORMATION | REGULAR APPROXIMATION ZORA | SPIN | NUCLEAR MAGNETIC SHIELDINGS | FIELD | DENSITY-FUNCTIONAL CALCULATIONS | ELECTRON SCALAR | MATHEMATICAL & COMPUTATIONAL BIOLOGY | HIGH-ORDER | BASIS-SETS | GRADIENTS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 12/2002, Volume 41, Issue 25, pp. 6928 - 6935
The theoretical study of spin-crossover compounds is very challenging as those parts of the experimental findings that concern the electronic structure of... 
TRANSITION | AUXILIARY BASIS-SETS | ENERGY | IRON(II) COMPLEXES | APPROXIMATE COULOMB POTENTIALS | ATOMS | SPECTRA | FE(PHEN)2(NCS)2 | MAGNETIC CROSSOVER | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2015, Volume 115, Issue 19, pp. i - ii
Distillation of pure substances from mixtures is a fundamental technique in chemistry. In analogy, higher fidelity quantum states can be distilled from many... 
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 8/2006, Volume 116, Issue 1, pp. 241 - 252
A unitary transformation allows to separate (block-diagonalize) the Dirac Hamiltonian into two parts one part: solely describes electrons, while the other... 
Theoretical and Computational Chemistry | Chemistry | Inorganic Chemistry | Physical Chemistry | Organic Chemistry | TRANSFORMATION | PERTURBATION-THEORY | ORDER | APPROXIMATION | DENSITY-FUNCTIONAL-THEORY | FRAMEWORK | CHEMISTRY, PHYSICAL | HAMILTONIANS | SCALAR | GRADIENTS | EQUATION
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 13, p. 134101
Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm... 
CHEMISTRY, PHYSICAL | RENORMALIZATION-GROUP ALGORITHM | SYMMETRIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Quantum chemistry | Organic chemistry | Operators | HAMILTONIANS | ALGORITHMS | SPIN | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | DENSITY MATRIX | RENORMALIZATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2017, Volume 13, Issue 7, p. 3297
One of the major challenges in computational science is to determine the uncertainty of a virtual measurement, that is the prediction of an observable based on... 
Root-mean-square errors | First principles | Data points | Iron 57 | Iron | Calibration | Molecular chains | Iron compounds | Systematic errors | Functionals | Computation | Parameter uncertainty | Mossbauer spectroscopy | Mathematical models | Electron density
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5238 - 5248
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 01/2010, Volume 114, Issue 2, pp. 1057 - 1063
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2019, Volume 40, Issue 25, pp. 2216 - 2226
We present our implementation autoCAS for fully automated multiconfigurational calculations, which we also make available free of charge on our webpages. The... 
quantum chemical calculations | CASSCF | ab initio calculations | CONFIGURATION-INTERACTION | STATE PERTURBATION-THEORY | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM INFORMATION | MATRIX RENORMALIZATION-GROUP | TRANSITION-METAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | ATOMS | ACTIVE SPACE | SPACE SCF METHOD
Journal Article
ISSN 1359-6640, 12/2019, Volume 22, pp. 443 - 463
We discuss the possibility of exploiting local minima of the molecular electrostatic potential for locating protonation sites in molecules in a fully automated... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2019, Volume 15, Issue 6, pp. 3481 - 3498
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2015, Volume 143, Issue 24, p. 244118
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2015, Volume 115, Issue 19, pp. 1273 - 1273
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 15, p. 154110
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schrödinger equation with particular attention to the... 
Particle density (concentration) | Schroedinger equation | Algorithms
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2019, Volume 15, Issue 1, pp. 357 - 370
We introduce KINETX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semiaccurate but efficient... 
MOLECULAR-DYNAMICS | COMPLEX | ERROR ESTIMATION | CONSTRUCTION | EXPLORATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | UNCERTAINTY | CHEMISTRY, PHYSICAL | GENERATION | PYROLYSIS | AUTOMATED DISCOVERY | PREDICTION | Organic chemistry | Networks | Automation | Uncertainty | Electronic structure | Rate constants | Propagation | Deduction | Chemical reactions | Mathematical models | Quantum theory
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2456 - 2468
Journal Article