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Inorganic Chemistry
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April 25, 2008
Magnetic circular dichroism of phthalocyanine (m=mg, zn) and tetraazaporphyrin (m=mg, zn, ni) metal complexes. A computational study based on time-dependent density functional theory
G A Peralta, Michael Seth, Hristina Zhekova, et al.
The Journal of Physical Chemistry. A
|
January 27, 2010
Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme
Rafał Kurczab, Mariusz P Mitoraj, Artur Michalak, et al.
The Journal of Physical Chemistry. A
|
February 11, 2012
Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory
Issaka Seidu, Hristina R Zhekova, Michael Seth, et al.
Topics in Current Chemistry
|
March 21, 2015
Constricted Variational Density Functional Theory Approach to the Description of Excited States
Tom Ziegler, Mykhaylo Krykunov, Issaka Seidu, et al.
Journal of Chemical Theory and Computation
|
September 2, 2016
Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States
Young Choon Park, Florian Senn, Mykhaylo Krykunov, et al.
Inorganic Chemistry
|
February 8, 2014
Analysis of the bonding between two M(μ-NAr(#)) monomers in the dimeric metal(II) imido complexes {M(μ-NAr(#))}2 [M = Si, Ge, Sn, Pb; Ar(#) = C6H3-2,6-(C6H2-2,4,6-R3)2]. The stabilizing role played by R = Me and iPr
Mateusz Brela, Artur Michalak, Philip P Power, et al.
The Journal of Physical Chemistry. A
|
July 15, 2006
Optimizing the structures of minimum and transition state on the free energy surface
Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard, et al.
The Journal of Chemical Physics
|
April 25, 2009
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, et al.
Journal of the American Chemical Society
|
April 25, 2002
Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics
David L Bryce, Roderick E Wasylishen, Jochen Autschbach, et al.
The Journal of Physical Chemistry. A
|
May 26, 2007
Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2
Maurizio Casarin, Paola Finetti, Andrea Vittadini, et al.
Page
of 11
Search research articles
Search
Showing results (81-90 of 108) with videos related to
Sort By:
Page
of 11
Inorganic Chemistry
|
April 25, 2008
Magnetic circular dichroism of phthalocyanine (m=mg, zn) and tetraazaporphyrin (m=mg, zn, ni) metal complexes. A computational study based on time-dependent density functional theory
G A Peralta, Michael Seth, Hristina Zhekova, et al.
The Journal of Physical Chemistry. A
|
January 27, 2010
Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme
Rafał Kurczab, Mariusz P Mitoraj, Artur Michalak, et al.
The Journal of Physical Chemistry. A
|
February 11, 2012
Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory
Issaka Seidu, Hristina R Zhekova, Michael Seth, et al.
Topics in Current Chemistry
|
March 21, 2015
Constricted Variational Density Functional Theory Approach to the Description of Excited States
Tom Ziegler, Mykhaylo Krykunov, Issaka Seidu, et al.
Journal of Chemical Theory and Computation
|
September 2, 2016
Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States
Young Choon Park, Florian Senn, Mykhaylo Krykunov, et al.
Inorganic Chemistry
|
February 8, 2014
Analysis of the bonding between two M(μ-NAr(#)) monomers in the dimeric metal(II) imido complexes {M(μ-NAr(#))}2 [M = Si, Ge, Sn, Pb; Ar(#) = C6H3-2,6-(C6H2-2,4,6-R3)2]. The stabilizing role played by R = Me and iPr
Mateusz Brela, Artur Michalak, Philip P Power, et al.
The Journal of Physical Chemistry. A
|
July 15, 2006
Optimizing the structures of minimum and transition state on the free energy surface
Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard, et al.
The Journal of Chemical Physics
|
April 25, 2009
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, et al.
Journal of the American Chemical Society
|
April 25, 2002
Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics
David L Bryce, Roderick E Wasylishen, Jochen Autschbach, et al.
The Journal of Physical Chemistry. A
|
May 26, 2007
Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2
Maurizio Casarin, Paola Finetti, Andrea Vittadini, et al.
Page
of 11