Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Hans Horn"'
Autor:
Gavin O. Jones, Julia E. Rice, Hans Horn, Robert M. Waymouth, James L. Hedrick, Young A. Chang, Ashwin K. Acharya
Publikováno v:
The journal of physical chemistry. B. 118(24)
Experimental and computational investigations of the zwitterionic ring-opening polymerization (ZROP) of δ-valerolactone (VL) catalyzed by the N-heterocyclic carbenes (NHC) 1,3-diisopropyl-4,5-dimethyl-imidazol-2-ylidene (1) and 1,3,4,5-tetramethyl-i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4396e8d399597d258e1dd9824abe22ce
https://pubmed.ncbi.nlm.nih.gov/24702523
https://pubmed.ncbi.nlm.nih.gov/24702523
Publikováno v:
The Journal of Chemical Physics. 108:3876-3885
The binding energy of the ground-state AuCO+ molecule has been systematically investigated using quantum chemical methods such as various density functionals and correlated wave function based approaches like second order Mo/ller–Plesset perturbati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3430dd5ff42da9c22a98ed2052849362
https://doi.org/10.1063/1.475791
https://doi.org/10.1063/1.475791
Autor:
Julia E. Rice, C. Poga, Hans Horn, Ralph G. DeVoe, Christian Geletneky, Donald M. Burland, Patricia M. Cotts, Robert J. Twieg, Rüdiger Wortmann, Christopher R. Moylan, P. M. Lundquist
Publikováno v:
The Journal of Chemical Physics. 105:10637-10647
It is demonstrated that the microscopic mechanism of the photorefractive (PR) effect in organic composites with low glass transition temperatures involves the formation of refractive index gratings through a space‐charge field‐modulated Kerr effe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cad873b47f1f5c6623fc88a4cb082a30
https://doi.org/10.1063/1.472950
https://doi.org/10.1063/1.472950
Publikováno v:
Journal of Computational Chemistry. 14:1142-1148
A parallel direct SCF and gradient program for workstation clusters has been implemented on the basis of the ab initio program package TURBOMOLE. Applications on large molecular systems monitor an appreciable speedup in residence time. © John Wiley
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::531cab0dd282bf9bf77d41dbfa8eff67
https://doi.org/10.1002/jcc.540141004
https://doi.org/10.1002/jcc.540141004
Publikováno v:
ChemInform. 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::743571d8aebe1cc5343b7564b0cb6c9d
https://doi.org/10.1002/chin.199216247
https://doi.org/10.1002/chin.199216247
Publikováno v:
ChemInform. 22
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b05a97c6da4eb6d49fcee40ee2b14be
https://doi.org/10.1002/chin.199133058
https://doi.org/10.1002/chin.199133058
Publikováno v:
The Journal of Chemical Physics. 97:2571-2577
Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self‐consistent field ground state energies with respect to all basis set parameters, i.e., orbital exponents and contraction co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c64954815906deb6c634b847530d7d5
https://doi.org/10.1063/1.463096
https://doi.org/10.1063/1.463096
Autor:
Wolf‐Peter Pfeffer, Wolfgang Ehmann, Hans Horn, Karl Peters, Reinhart Ahlrichs, Klaus Wolfer, Herbert Binder
Publikováno v:
Chemische Berichte. 125:651-655
[(BH2)5S4]−: A New Chalcogeno Boron Hydride Anion with Noradamantane Structure – Theoretical Investigation of the Structure[1] The reaction of NaBH4/THF · BH3 with elemental sulfur produces Na[(BH2)5S4] (4a) with hydrogen evolution. These nucleo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36134df7c5605548251bbd1c88313d67
https://doi.org/10.1002/cber.19921250317
https://doi.org/10.1002/cber.19921250317
Publikováno v:
Theoretica Chimica Acta. 83:455-470
The ab initio SCF computation of second-order properties of large molecules (with 50 atoms or more) on workstation computers is demonstrated for static dipole polarizabilities and nuclear magneting shieldings. The magnetic shieldings are calculated o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::482c86a5f2940f9de2da1645ec346d9d
https://doi.org/10.1007/bf01113068
https://doi.org/10.1007/bf01113068