Zobrazeno 1 - 10 of 25 pro vyhledávání: '"Stefan Dapprich"'
1
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
Autor: Keiji Morokuma, István Komáromi, John A. Montgomery, Thom Vreven, Michael J. Frisch, Stefan Dapprich, K. Suzie Byun
Publikováno v: Journal of chemical theory and computation. 2(3)
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at the classical level. Here we present the extension to
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e755f5e831aaf3e18ddaef987f5d344
https://pubmed.ncbi.nlm.nih.gov/26626688
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2
Structures, C–H and C–CH3 bond energies at borders of polycyclic aromatic hydrocarbons
Autor: Filipp Furche, Stefan Dapprich, Reinhart Ahlrichs, Barbara V. Unterreiner, Klaus May
Publikováno v: Physical Chemistry Chemical Physics. 2:5084-5088
Quantum mechanical calculations based on density functional theory are employed to calculate C–H and C–CH3 bond dissociation energies (De) at the “ zigzag” and “armchair ” borders of polycyclic aromatic hydrocarbons (PAHs), since these da
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4a4276eb6a5c7c3d4dabdd4067d29d10
https://doi.org/10.1039/b005595f
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3
A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives
Autor: Keiji Morokuma, Michael J. Frisch, István Komáromi, K. Suzie Byun, Stefan Dapprich
Publikováno v: Journal of Molecular Structure: THEOCHEM. :1-21
The IMOMM, IMOMO, and ONIOM methods have been proven to be powerful tools for the theoretical treatment of large molecular systems where different levels of theory are applied to different parts of a molecule. Within this framework we present a modif
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f5593a82841740287d24d36280e840f2
https://doi.org/10.1016/s0166-1280(98)00475-8
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4
Nature of the Metal−Alkene Bond in Platinum Complexes of Strained Olefins
Autor: Jamal Uddin, Gernot Frenking, Brian F. Yates, Stefan Dapprich
Publikováno v: Organometallics. 18:457-465
Density functional theory and high-level ab initio molecular orbital methods have been used to investigate complexes of platinum with highly pyramidalized olefins: Pt(PH3)2(R) with R = C11H16, C10H14, C9H12, and C8H10. Geometries and binding energies
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::367bfe998300f2b20a535c517360b1b7
https://doi.org/10.1021/om9805842
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5
Trans-methyl-azido-bis(triisopropylphosphin)platin(II), [PtN3(CH3)(PiPr3)2]
Autor: Stefan Dapprich, Werner Massa, Kurt Dehnicke, Gernot Frenking, N. Faza, Sabine Schlecht
Publikováno v: Zeitschrift für anorganische und allgemeine Chemie. 624:1011-1014
[PtN3(CH3)(PiPr3)2] wurde durch reduktive Eliminierung von Ethan aus [Pt(CH3)3N3]4 in Anwesenheit von Triisopropylphosphin bei 80 °C hergestellt. Der Komplex wird durch IR- und NMR-Spektren, durch eine Kristallstrukturanalyse und durch Ab-initio-Rec
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4a236e3c76b7aef4147dccf9582404a2
https://doi.org/10.1002/(sici)1521-3749(199806)624:6<1011::aid-zaac1011>3.0.co
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6
Transition Metal Complexes with more than one Dihydrogen Ligand: Structure and Bonding of M(CO)6-x(H2)x (M = Cr, Mo, W; x = 1, 2, 3) [1]
Autor: Stefan Dapprich, Gernot Frenking
Publikováno v: Zeitschrift für anorganische und allgemeine Chemie. 624:583-589
Quantum mechanical ab initio calculations at the MP2 and CCSD(T) level of theory have been used to investigate the geometries and bond energies of the complexes M(CO)6–x(H2)x (M = Cr, Mo, W; x = 1, 2, 3). The theoretically predicted M(CO)5–(H2) b
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d3939e17eac48012d4324e6b0ea89af2
https://doi.org/10.1002/(sici)1521-3749(199804)624:4<583::aid-zaac583>3.0.co
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9
Ligand Effects in Transition Metal Dihydrogen Complexes: A Theoretical Study1
Autor: Stefan Dapprich, Gernot Frenking
Publikováno v: Organometallics. 15:4547-4551
Ab initio calculations at the MP2 and CCSD(T) level of theory using effective core potentials for the heavy atoms have been carried out in order to investigate systematically the trans influence of...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::13ebc1cd5bf046702de972d402f67a60
https://doi.org/10.1021/om9601920
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10
Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO)5L (M = Cr, Mo, W) and M(CO)3L (M = Ni, Pd, Pt; L = CO, SiO, CS, N2, NO+, CN-, NC-, HCCH, CCH2, CH2, CF2, H2)1
Autor: and Sergei F. Vyboishchikov, Gernot Frenking, A.W. Ehlers, Stefan Dapprich
Publikováno v: Organometallics. 15:105-117
Quantum mechanical ab initio calculations at the MP2 and CCSD(T) level of theory using effective core potentials (ECP) for the metals with a valence basis set of DZP quality and a 6-31G(d) all-electron basis set for the other elements are reported fo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8d4b5bde61e66cfe4c5401252f5932a3
https://doi.org/10.1021/om950697a
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