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Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2019, Volume 58, Issue 32, pp. 11078 - 11087
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2017, Volume 13, Issue 5, pp. 1989 - 2009
We propose a novel, special purpose semiempirical tight binding (TB) method for the calculation of structures, vibrational frequencies, and noncovalent... 
BENCHMARK DATABASE | SEMIEMPIRICAL QM METHODS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NDDO APPROXIMATIONS | CHEMISTRY, PHYSICAL | BIOMOLECULAR SIMULATION | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | BONDING CORRECTION | SCC-DFTB METHOD | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2014, Volume 5, Issue 24, pp. 4275 - 4284
The efficient and reasonably accurate description of noncovalent interactions is important for various areas of chemistry, ranging from supramolecular... 
SEMIEMPIRICAL METHODS | DISPERSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NDDO APPROXIMATIONS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | PROTEIN-LIGAND | HARTREE-FOCK | HYDROGEN | BASE-PAIRS | DENSITY-FUNCTIONAL-THEORY | SCC-DFTB
Journal Article
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2011, Volume 1, Issue 4, pp. 620 - 633
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2007, Volume 3, Issue 4, pp. 1349 - 1367
Recently developed parameters for five first-row transition-metal elements (M = Sc, Ti, Fe, Co, and Ni) in combination with H, C, N, and O as well as the same... 
MECHANICAL MOLECULAR-MODELS | ELECTRONIC-PROPERTIES | ORGANIC-MOLECULES | ENERGY | SEMIEMPIRICAL METHODS | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MNDO | CHEMISTRY, PHYSICAL | NANOTUBES | PARAMETRIZATION | GROUND-STATES | Naturvetenskap | Natural Sciences | Fysikalisk kemi | Physical Chemistry | Kemi | Chemical Sciences
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2000, Volume 103, Issue 6, pp. 495 - 506
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2011, Volume 7, Issue 4, pp. 931 - 948
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory... 
Quantum Electronic Structure | PHOSPHORYL TRANSFER | MOLECULAR-MODEL | CARBONIC-ANHYDRASE | WATER DIMER | SEMIEMPIRICAL METHODS | COMPLEX MATERIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROTON-TRANSFER | FORCE-FIELDS | BACTERIORHODOPSIN | QM/MM SIMULATIONS
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 03/2018, Volume 118, Issue 5, pp. e25512 - n/a
We have carried out a large scale computational investigation to assess the utility of common small‐molecule force fields for computational screening of low... 
semiempirical | conformers | density functional | force fields | QUALITY | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY | PERTURBATION-THEORY | CONFORMATIONAL ENERGIES | ATOMS LI | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | MMFF94 | GENERATION | OPTIMIZATION | GAUSSIAN-BASIS SETS | Density functionals | Analysis | Methods
Journal Article