Publications by authors named "Tom Ziegler"

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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, Tom Ziegler

J Chem Theory Comput· November 2016

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[A rare cause of severe gastrointestinal bleeding].
Janos Hegedüs, Johanna Suchner, Katja Binder, Jörg-Olaf Habeck, Tom Ziegler

Dtsch Med Wochenschr· March 2016

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Constricted Variational Density Functional Theory Approach to the Description of Excited States.
Tom Ziegler, Mykhaylo Krykunov, Issaka Seidu, Young Choon Park

Top Curr Chem· December 2015

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Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d(0) Metal Oxides.
Issaka Seidu, Mykhaylo Krykunov, Tom Ziegler

J Chem Theory Comput· September 2015

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Applications of time-dependent and time-independent density functional theory to Rydberg transitions.
Issaka Seidu, Mykhaylo Krykunov, Tom Ziegler

J Phys Chem A· May 2015

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Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.
Tom Ziegler, Mykhaylo Krykunov, Jochen Autschbach

J Chem Theory Comput· September 2014

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Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes.
Hristina Zhekova, Mykhaylo Krykunov, Jochen Autschbach, Tom Ziegler

J Chem Theory Comput· August 2014

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Activation of H(2) oxidation at sulphur-exposed Ni surfaces under low temperature SOFC conditions.
Lisa Deleebeeck, Maxim Shishkin, Paul Addo, Scott Paulson, Hebert Molero, Tom Ziegler

Phys Chem Chem Phys· May 2014

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Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions.
Mykhaylo Krykunov, Mike Seth, Tom Ziegler

J Chem Phys· May 2014

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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, Tom Ziegler

Inorg Chem· February 2014

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Role played by isopropyl substituents in stabilizing the putative triple bond in Ar'EEAr' [E = Si, Ge, Sn; Ar' = C6H3-2,6-(C6H3-2,6-Pr(i)2)2] and Ar*PbPbAr* [Ar* = C6H3-2,6-(C6H2-2,4,6-Pr(i)3)2].
Issaka Seidu, Michael Seth, Tom Ziegler

Inorg Chem· August 2013

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Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications.
Mykhaylo Krykunov, Tom Ziegler

J Chem Theory Comput· June 2013

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Modeling Transition Metal Reactions with Range-Separated Functionals.
Michael Seth, Tom Ziegler, Marc Steinmetz, Stefan Grimme

J Chem Theory Comput· May 2013

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A theoretical analysis of supported quintuple and quadruple chromium-chromium bonds.
Sylvester Ndambuki, Tom Ziegler

Inorg Chem· April 2013

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Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation.
Mykhaylo Krykunov, Stefan Grimme, Tom Ziegler

J Chem Theory Comput· November 2012

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Binding of molecular magnesium hydrides to a zirconocene-enyne template.
Georg Bender, Thomas Wiegand, Hellmut Eckert, Roland Fröhlich, Constantin G Daniliuc, Tom Ziegler

Angew Chem Int Ed Engl· August 2012

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Analysis of the putative Cr-Cr quintuple bond in Ar'CrCrAr' (Ar' = C6H3-2,6(C6H3-2,6-Pr(i)2)2 based on the combined natural orbitals for chemical valence and extended transition state method.
Sylvester Ndambuki, Tom Ziegler

Inorg Chem· July 2012

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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, Tom Ziegler

J Phys Chem A· March 2012

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Range-Separated Exchange Functionals with Slater-Type Functions.
Michael Seth, Tom Ziegler

J Chem Theory Comput· March 2012

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The implementation of a self-consistent constricted variational density functional theory for the description of excited states.
Tom Ziegler, Mykhaylo Krykunov, John Cullen

J Chem Phys· March 2012

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Molecular and vibrational structure of tetroxo d0 metal complexes in their excited states. a study based on time-dependent density functional calculations and Franck-Condon theory.
Linta Jose, Michael Seth, Tom Ziegler

J Phys Chem A· February 2012

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Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.
Hristina R Zhekova, Michael Seth, Tom Ziegler

J Chem Phys· November 2011

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First principle simulation of the temperature dependent magnetic circular dichroism of a trinuclear copper complex in the presence of zero field splitting.
Hristina R Zhekova, Michael Seth, Tom Ziegler

J Phys Chem A· September 2011

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The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals.
Tom Ziegler, Mykhaylo Krykunov, John Cullen

J Chem Theory Comput· August 2011

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Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin-Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases.
Hristina Zhekova, Michel Seth, Tom Ziegler

J Chem Theory Comput· June 2011

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