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pro vyhledávání: '"Doll K"'
Publikováno v:
In Chemical Physics 1 October 2024 586
Publikováno v:
In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy September 2023
Publikováno v:
In Surfaces and Interfaces June 2021 24
Publikováno v:
J. Theor. Comput. Chem. 14, 1550054 (2015)
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on different water-c
Externí odkaz:
http://arxiv.org/abs/1511.03506
Akademický článek
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Publikováno v:
In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 June 2019 216:117-124
Autor:
Doll, K.
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms of Gaussian
Externí odkaz:
http://arxiv.org/abs/1204.5339
Publikováno v:
J Chem. Phys. 133, 024107 (2010)
A global search for possible LiF cluster structures is performed, up to (LiF)8. The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the
Externí odkaz:
http://arxiv.org/abs/1007.3356
A comprehensive ellipsometric study was performed on Fe$_{1-x}$Co$_{x}$Si single crystals in the spectral range from 0.01 eV to 6.2 eV. Direct and indirect band gaps of 73 meV and 10 meV, respectively, were observed in FeSi at 7 K. One of four infrar
Externí odkaz:
http://arxiv.org/abs/0901.1014
Publikováno v:
Journal of Computational Chemistry; 4/15/2024, Vol. 45 Issue 10, p683-694, 12p