T. Ziegler

发表

A Density Functional Study on [2 s + 2 s ] Addition Reactions in Organometallic Chemistry

T. Woo, E. Folga, T. Ziegler, 1995 .

Density functional theory as a practical tool in organometallic energetics and dynamics

V. Tschinke, T. Ziegler, 1991 .

Optimizing the structures of minimum and transition state on the free energy surface.

I. Hristov, P. Fleurat‐Lessard, T. Ziegler, 2005, The journal of physical chemistry. A.

Tracing the minimum-energy path on the free-energy surface.

P. Fleurat‐Lessard, T. Ziegler, 2005, The Journal of chemical physics.

A theoretical study of the original Shilov reaction involving methane activation by platinum tetrachloride (PtCl42-) in an acidic aqueous solution

T. Ziegler, Hongjuan Zhu, 2006 .

A density functional study on the activation of hydrogen-hydrogen and hydrogen-carbon bonds by Cp2Sc-H and Cp2Sc-CH3

A. Bérces, E. Folga, T. Ziegler, 1993 .

General aspects of ethylene polymerization by d0 and d0fn transition metals

T. Ziegler, P. Margl, Liqun Deng, 1999 .

A Combined Density Functional and Molecular Mechanics Study on Olefin Polymerization by Metallocene Catalysts

T. Woo, T. Ziegler, L. Fan, 1995 .

A density functional study on σ-bond metathesis reactions of possible importance in dehydrogenative silane polymerization

E. Folga, T. Ziegler, 1994 .

Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics

T. Ziegler, 1991 .

Nonlocal density functional theory as a practical tool in calculations on transition states and activation energies. Applications to elementary reaction steps in organic chemistry

T. Ziegler, L. Fan, 1992 .

Theoretical study on the relative strengths of the metal-hydrogen and metal-methyl bonds in complexes of middle to late transition metals.

A. Becke, V. Tschinke, T. Ziegler, 1987 .

A theoretical investigation on the molecular and electronic structure of the SFn compounds n=1-5 and their singly charged negative ions

G. Gutsev, T. Ziegler, G. L. Gutsev, 1992 .

Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations

V. Tschinke, T. Ziegler, 1991 .

A theoretical study of metal—ligand bond strengths (ML: L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN and H) in the early transition metal systems Cl3ML (M = Ti, Zr and Hf) and late transition metal systems LCo(CO)4

E. Baerends, V. Tschinke, T. Ziegler, 1988 .

A Theoretical Study on the Relative Strengths of the Metal-Hydrogen and Metal-Methyl Bonds in Complexes of Middle to Late Transition Metals

A. Becke, V. Tschinke, T. Ziegler, 1987 .

The harmonic force field of benzene. A local density functional study

A. Bérces, T. Ziegler, 1993 .

EFFECT OF THE REFERENCE GEOMETRY AND THE EXCHANGE CORRELATION FUNCTIONAL ON THE VIBRATIONAL FREQUENCIES CALCULATED BY DENSITY FUNCTIONAL METHODS. THE EXAMPLES OF BENZENE AND NICKEL, CHROMIUM, AND IRON CARBONYLS

A. Bérces, T. Ziegler, 1995 .

Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential.

Tom Ziegler, T. Ziegler, Fan Wang, 2004, The Journal of chemical physics.

The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies.

Tom Ziegler, T. Ziegler, Fan Wang, 2005, The Journal of chemical physics.

The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry.

Evert Jan Baerends, Tom Ziegler, Erik van Lenthe, 2005, The Journal of chemical physics.

A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect.

Tom Ziegler, T. Ziegler, Fan Wang, 2005, The Journal of chemical physics.

Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics

Tom Ziegler, T. Ziegler, 1992 .

A Density Functional Study of SN2 Substitution at Square-Planar Platinum(II) Complexes

Tom Ziegler, J. Cooper, T. Ziegler, 2002 .

On the calculation of bonding energies by the Hartree Fock Slater method

Arvi Rauk, Tom Ziegler, A. Rauk, 1977 .

Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method

Arvi Rauk, Tom Ziegler, A. Rauk, 1979 .

A. Rauk, T. Ziegler, 1979 .

A theoretical study of the ethylene-metal bond in complexes between copper(1+), silver(1+), gold(1+), platinum(0) or platinum(2+) and ethylene, based on the Hartree-Fock-Slater transition-state method

A. Rauk, T. Ziegler, 1979 .

Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling

Tom Ziegler, T. Ziegler, S. K. Wolff, 1998 .

Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory

S. Patchkovskii, J. Autschbach, T. Ziegler, 2001 .

The calculation of NMR shielding tensors based on density functional theory and the frozen‐core approximation

G. Schreckenbach, T. Ziegler, 1996 .

Modeling Chemical Reactions with First-Principle Molecular Dynamics

T. Ziegler, A. Michalak, 2007 .

An insight into microscopic properties of aprotic ionic liquids: A DFT study

S. Siahrostami, T. Ziegler, A. H. Pakiari, 2010 .

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

E. Baerends, P. Decleva, M. Stener, 2005 .

Theoretical Studies of the Formation and Reactivity of C2 Hydrocarbon Species on the Fe(100) Surface

T. Ziegler, John M. H. Lo, J. Lo, 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.

P. Finetti, M. Casarin, A. Vittadini, 2007, The journal of physical chemistry. A.

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.

M. Seth, T. Ziegler, Hristina R. Zhekova, 2008, Inorganic chemistry.

Circular dichroism of trigonal dihedral chromium(III) complexes: a theoretical study based on open-shell time-dependent density functional theory.

M. Seth, J. Autschbach, T. Ziegler, 2008, Inorganic chemistry.

Adsorption and Decomposition of CO on Stepped Fe(310) Surfaces

T. Ziegler, John M. H. Lo and, 2008 .

In Silico Design of C1- and Cs-Symmetric Fluorenyl-Based Metallocene Catalysts for the Synthesis of High-Molecular-Weight Polymers from Ethylene/Propylene Copolymerization

Dongqi Wang, T. Ziegler, A. Razavi, 2009 .

A Guide to Density Functional Theory and its Practical Applications to the Energetics of Organometallic Species

T. Ziegler, 1992 .

A Simple Representation of Steric Bulk for Ligands by a Modified van der Waals Energy Expression

T. Woo, T. Ziegler, 1994 .

A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl systems

L. Cavallo, T. Woo, T. Ziegler, 1998 .

Sampling Phase Space by a Combined QM/MM ab Initio Car-Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains

P. Blöchl, T. Woo, T. Ziegler, 2002 .

Theoretical studies of the structure and function of MAO (methylaluminoxane)

E. Zurek, T. Ziegler, 2004 .

Coke-Tolerant Ni/BaCe1–xYxO3−δ Anodes for Solid Oxide Fuel Cells: DFT+U Study

M. Shishkin, T. Ziegler, 2013 .

Structural, electronic, stability and reduction properties of perovskite surfaces: The case of rhombohedral BaCeO3

M. Shishkin, T. Ziegler, 2012 .

Computer Design of Living Olefin Polymerization Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

T. Woo, T. Ziegler, Liqun Deng, 1998 .

The implementation of a self-consistent constricted variational density functional theory for the description of excited states.

Mykhaylo Krykunov, Tom Ziegler, J. Cullen, 2012, The Journal of chemical physics.

A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

M. Seth, T. Ziegler, Hristina R. Zhekova, 2014 .

On the calculation of bonding energies by the Hartree Fock Slater method

A. Rauk, T. Ziegler, 1977 .

On the evaluation of molecular electron affinities by approximate density functional theory

G. Gutsev, T. Ziegler, G. L. Gutsev, 1992 .

Density functional investigation of the structure and stability of SFnCl, n = 1-5, and their anions SFnCl-

G. Gutsev, T. Ziegler, 1992 .

Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.

J. Guan, H. Cox, T. Ziegler, 2006, The Journal of chemical physics.

Potential Energy Surfaces of the Gas-Phase SN2 Reactions X- + CH3X = XCH3 + X- (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab Initio Methods

Tom Ziegler, V. Branchadell, T. Ziegler, 1994 .

Improving ``difficult'' reaction barriers with self-interaction corrected density functional theory

S. Patchkovskii, T. Ziegler, 2002 .

First‐principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids

E. Kadantsev, T. Ziegler, 2010, Magnetic resonance in chemistry : MRC.

Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using density functional theory: First applications to some axial d1MEX4 systems

S. Patchkovskii, T. Ziegler, 1999 .

Permethyltitanocene Derivatives with Naked Chalcogen Ligands: Synthesis of [(Cp*2Ti)2(μ‐E)] and [Cp*2Ti(μ2‐E2)] and the Role of the Terminal Chalcogenides [Cp*2Ti(E)] in Their Interconversion (E = Se, Te)

M. Zaworotko, L. MacGillivray, T. Ziegler, 1996 .

Calculation of the EPR g-Tensors of High-Spin Radicals with Density Functional Theory

S. Patchkovskii, T. Ziegler, 2001 .

First principle simulation of the temperature dependent magnetic circular dichroism of a trinuclear copper complex in the presence of zero field splitting.

M. Seth, T. Ziegler, Hristina R. Zhekova, 2011, The journal of physical chemistry. A.

The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

L. Cavallo, T. Woo, T. Ziegler, 1997 .

Bis-amide and amine bis-amide ligands in M(IV) (M=V, Cr, Mn) based olefin polymerization catalysts: a theoretical study

T. Ziegler, T. K. Firman, 2001 .

Polyene Cyclization by a Double Intramolecular Heck Reaction. A DFT Study

F. Maseras, T. Ziegler, David Balcells, 2004 .

Combined Density Functional Theory and Intrinsic Reaction Coordinate Study on the Conrotatory Ring-Opening of Cyclobutene

T. Ziegler, Liqun Deng, 1995 .

The determination of intrinsic reaction coordinates by density functional theory

T. Ziegler, Liqun Deng, 1994 .

Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules.

J. Autschbach, M. Krykunov, T. Ziegler, 2005, The Journal of chemical physics.

Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory.

M. Seth, J. Autschbach, M. Krykunov, 2007, The Journal of chemical physics.

Calculation of the Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach.

M. Seth, J. Autschbach, T. Ziegler, 2007, Journal of Chemical Theory and Computation.

Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins

M. Solà, M. Duran, T. Ziegler, 1997 .

Application of density functional theory to infrared absorption intensity calculations on main group molecules

T. Ziegler, L. Fan, 1992 .

Activation of H(2) oxidation at sulphur-exposed Ni surfaces under low temperature SOFC conditions.

M. Shishkin, V. Birss, T. Ziegler, 2014, Physical chemistry chemical physics : PCCP.

Role of rotational entropy in benzyl isocyanide isomerization

T. Ziegler, Jason JechowJ. Jechow, 2007 .

Coordination geometries and relative donor−acceptor abilities of CX and X2 (X=O, S, Se, Te) and CX2 and H2CX (X=O, S) complexed to Ru(CO)4. Theoretical study by the Hartree-Fock-Slater transition-state method

T. Ziegler, 1986 .

On the use of the exact exchange optimized effective potential method for static response properties

M. Krykunov, T. Ziegler, 2009 .

A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexes.

J. Autschbach, T. Ziegler, C. Igna, 2003, Journal of the American Chemical Society.

A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems

Jana Khandogin, T. Ziegler, 1999 .

NMR Spin−Spin Coupling Constants from Density Functional Theory with Slater-Type Basis Functions

T. Ziegler, Ross M. Dickson and, 1996 .

Phosphorus NMR Chemical Shifts with Self-Interaction Free, Gradient-Corrected DFT

T. Ziegler, and Serguei Patchkovskii, 2002 .

Stochastic simulations of polymer growth and isomerization in the polymerization of propylene catalyzed by Pd-based diimine catalysts.

T. Ziegler, A. Michalak, 2002, Journal of the American Chemical Society.

Molecular Orbital Analysis of the Intermediates and Products Generated by the Photooxidation of Iron Pentacarbonyl

P. Lyne, D. Mingos, A. J. Downs, 1993 .

A Reassessment of the First Metal-Carbonyl Dissociation Energy in M(CO)4 (M = Ni, Pd, Pt), M(CO)5 (M = Fe, Ru, Os), and M(CO)6 (M = Cr, Mo, W) by a Quasirelativistic Density Functional Method

G. Schreckenbach, T. Ziegler, Jian Li, 1995 .

A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method

A. Becke, V. Tschinke, T. Ziegler, 1987 .

Theoretical Investigation on Base-Induced 1,2-Eliminations in the Model System F- + CH3CH2F. The Role of the Base as Catalyst

E. Baerends, F. Bickelhaupt, T. Ziegler, 1993 .

Comparison between Oxidative Addition and σ-Bond Metathesis as Possible Mechanisms for the Catalytica Methane Activation Process by Platinum(II) Complexes: A Density Functional Theory Study

T. Ziegler, T. Gilbert, and Iordan Hristov, 2001 .

The Possible Role of SO3 as an Oxidizing Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study

I. Hristov, T. Ziegler, 2003 .

An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements

H. Jacobsen, A. Bérces, T. Ziegler, 1997 .

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.

A. Kovalenko, D. Casanova, T. Ziegler, 2007, Journal of chemical theory and computation.

Nonclassical double bonds in ethylene analogs: influence of Pauli repulsion on trans bending and .pi.-bond strength. A density functional study

H. Jacobsen, T. Ziegler, 1994 .

A theoretical analysis of supported quintuple and quadruple chromium-chromium bonds.

T. Ziegler, S. Ndambuki, 2013, Inorganic chemistry.

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.

T. Ziegler, S. Ndambuki, 2012, Inorganic chemistry.

Implementation of a hybrid DFT method for calculating NMR shieldings using Slater-type orbitals with spin-orbital coupling included. Applications to 187Os, 195Pt, and 13C in heavy-metal complexes.

E. van Lenthe, M. Krykunov, T. Ziegler, 2009, The journal of physical chemistry. A.

DFT mechanistic studies on the epoxidation of cyclohexene by non-heme tetraaza manganese complexes

T. Ziegler, A. Haras, 2009 .

The generation of dihydrogen as a possible side reaction in homogeneous single-site olefin polymerization.: A density functional theory study

T. Ziegler, C. Zhu, 2003 .

Synthesis, characterization and electronic structure of trinuclear complexes possessing a hexathiolatomolybdenum(IV) or hexaselenolatotungsten(IV) core

H. Kraatz, T. Ziegler, M. Parvez, 1993 .

Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH3(O)CCo(CO)3

T. Ziegler, Miquel Solà† and, 1996 .

Theoretical study on H2-induced acetaldehyde elimination from cobalt complex CH3(O)CCo(CO)3

T. Ziegler, Louis Versluis, 1990 .

Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory

M. Seth, T. Ziegler, 2010 .

Calculation of Bonding Energies by the Hartree-Fock Slater Transition State Method, Including Relativistic Effects

T. Ziegler, 1983 .

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.

J. Autschbach, M. Krykunov, T. Ziegler, 2014, Journal of chemical theory and computation.

The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

T. Ziegler, 1995 .

The calculation of 77Se chemical shifts using gauge including atomic orbitals and density functional theory

G. Schreckenbach, Y. Ruiz-Morales, T. Ziegler, 1996 .

A density functional study of the electronic spectrum of permanganate

T. Ziegler, R. Dickson, 1996 .

A theoretical study of the insertion barrier of MAO methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species.

E. Zurek, T. Ziegler, 2003, Faraday discussions.

Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including Solvation

H. Senn, T. Ziegler, 2004 .

INDO‐MO calculation of the titanium halides

T. Ziegler, J. Geer, D. Truax, 1973 .

Tracing the minimum-energy path on the free-energy surface.

P. Fleurat‐Lessard, T. Ziegler, 2005, The Journal of chemical physics.

Theoretical study on the difference in the relative strengths of metal-hydrogen and metal-methyl bonds in complexes of early transition metals and complexes of middle to late transition metals

E. Baerends, T. Ziegler, W. Ravenek, 1988 .

On the derivation of necessary conditions on Hartree-Fock orbitals

J. P. Dahl, T. Ziegler, H. Johansen, 1970 .

On the Active Surface State of Nickel‐Ceria Solid Oxide Fuel Cell Anodes During Methane Electrooxidation

R. Schlögl, M. Shishkin, M. Hävecker, 2013 .

Non-empirical INDO-MO calculations on some vanadium(IV) halides

T. Ziegler, J. Geer, D. Truax, 1974 .

REACTION OF METHANE WITH RH(PH3)2CL : A DYNAMICAL DENSITY FUNCTIONAL STUDY

P. Bloechl, T. Ziegler, P. Margl, 1995 .

Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.

A. Kovalenko, T. Ziegler, S. Gusarov, 2006 .

Theoretical study on neutral and anionic halocarbynes and halocarbenes

G. Gutsev, T. Ziegler, G. L. Gutsev, 1991 .

On the origin of optical activity in tris-diamine complexes of Co(III) and Rh(III): a simple model based on time-dependent density function theory.

J. Autschbach, T. Ziegler, F. Jorge, 2005, Journal of the American Chemical Society.

A gauge‐origin independent expression for the Verdet constant within the time‐dependent density functional theory

J. Autschbach, T. Ziegler, A. Banerjee, 2005 .

On the Relation between Relativity and Periodic Trends within a Triad of Transition Metals

T. Ziegler, 1987 .

199Hg Shielding Tensor in Methylmercury Halides: NMR Experiments and ZORA DFT Calculations

J. Autschbach, T. Ziegler, J. Jokisaari, 2002 .

Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine.

T. Ziegler, M. Parvez, V. Chandrasekhar, 1997, Inorganic chemistry.

Calculation of harmonic frequencies and harmonic force fields by the hartree‐fock‐slater method

E. Baerends, T. Ziegler, L. Fan, 1988 .

Bond multiplicity in transition-metal complexes: applications of two-electron valence indices.

R. L. Dekock, T. Ziegler, A. Michalak, 2008, The journal of physical chemistry. A.

Prediction of 195Pt NMR Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends

T. Ziegler, T. Gilbert, 1999 .

The Role of Pauli Repulsion in Multiple Bonding: Structural Consequences and Energetic Implications

H. Jacobsen, T. Ziegler, 1995 .

Density functional theory study of redox pairs: 2. Influence of solvation and ion-pair formation on the redox behavior of cyclooctatetraene and nitrobenzene.

M. Baik, C. Schauer, T. Ziegler, 2002, Journal of the American Chemical Society.

First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

G. Schreckenbach, T. Ziegler, Jian Li, 1994 .

On the origin of relativistic bond contraction

J. G. Snijders, E. Baerends, T. Ziegler, 1980 .

Nature and Strength of Metal−Chalcogen Multiple Bonds in High Oxidation State Complexes

V. Branchadell, T. Ziegler, Òscar González-Blanco, 1998 .

Density Functional Study of C−H and O−H Bond Activation by Transition Metal d0−Oxo Complexes: 1. Thermodynamic Considerations

T. Ziegler, Liqun Deng and, 1996 .

THEORETICAL STUDY OF THE TRIPLE METAL BOND IN D3-D3 BINUCLEAR COMPLEXES OF CHROMIUM, MOLYBDENUM, TUNGSTEN BY THE HARTREE-FOCK-SLATER TRANSITION STATE METHOD

T. Ziegler, 1984 .

Structures and properties of nonchelated, d0 alkyl alkene complexes of the type [Cp2ZrMe(alkene)]+: elusive intermediates during Ziegler-Natta polymerizations of alkenes.

F. Sauriol, T. Ziegler, T. Wondimagegn, 2009, Angewandte Chemie.

Modeling Methylaluminoxane (MAO)

E. Zurek, T. Woo, T. Ziegler, 2001 .

Ethylene-polymerization by surface supported Cr(IV) species: possible reaction mechanisms revisited by theoretical calculations

R. Schmid, T. Ziegler, 2000 .

Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study

M. Solà, M. Duran, T. Ziegler, 1999 .

A density functional study of the bonding in tertiary phosphine chalcogenides and related molecules

T. Ziegler, T. Chivers, Nicole Sandblom, 1996 .

A density functional study on the insertion mechanism and chain termination in Kaminsky-type catalysts; comparison of frontside and backside attack☆

T. Woo, J. Lohrenz, T. Ziegler, 1995 .

The harmonic force field of benzene calculated by local density functional theory

A. Bérces, T. Ziegler, 1993 .

Quantitative Results and Qualitative Analysis by the Hartree-Fock-Slater Transition State Method

V. Tschinke, T. Ziegler, Louis Versluis, 1986 .

On the Extension of the Statistical Energy Expression to Multi-Determinantal Wave Functions

T. Ziegler, 1984 .

Relativistic effects on deformation densities

J. G. Snijders, T. Ziegler, P. Ros, 1980 .

The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions

E. Baerends, A. Rauk, T. Ziegler, 1976 .

Hartree—Fock—Slater functions as basis for one-electron perturbation calculations for molecules: I. Calculation of ground state electric dipole polarizabilities

T. Ziegler, M. Trsic, W. Laidlaw, 1976 .

Photochemical isomerization of a C2N4S2 ring into a diazene

T. Ziegler, I. Vargas-Baca, T. Chivers, 1996 .

Anionic N-heterocyclic carbenes with N,N'-bis(fluoroaryl) and N,N'-bis(perfluoroaryl) substituents.

T. Ziegler, R. Roesler, J. Borau-Garcia, 2010, Chemistry.

Chemistry with ADF

F. Matthias Bickelhaupt, Célia Fonseca Guerra, Evert Jan Baerends, 2001, J. Comput. Chem..

Theoretical comparison of ketene dimerization in the gas and liquid phase.

T. Ziegler, Ramiro Martínez, G. Morales, 2008, Journal of Physical Chemistry A.

Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by ab Initio Molecular Dynamics: Sampling Methods and Thermostat Considerations

Tom Ziegler, M. Seth, T. Ziegler, 2004 .

Binding of molecular magnesium hydrides to a zirconocene-enyne template.

G. Erker, H. Eckert, C. Mück‐Lichtenfeld, 2012, Angewandte Chemie.

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

M. Seth, T. Ziegler, Hristina R. Zhekova, 2012, The journal of physical chemistry. A.

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

M. Seth, T. Ziegler, Hristina R. Zhekova, 2011, The Journal of chemical physics.

A Density Functional Study of Nickel(II) Diimide Catalyzed Polymerization of Ethylene

T. Ziegler, P. Margl, Liqun Deng, 1997 .

The influence of electronic and steric factors on chain branching in ethylene polymerization by Brookhart-type Ni(II) diimine catalysts: a combined density functional theory and molecular mechanics study

T. Woo, T. Ziegler, 1999 .

A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization Catalyzed by [(C6H5NCH)C4H3N]2-RM+ {M = Ti, Zr} in the Presence of the Counterion CH3B(C6F5)3-

K. Vanka, T. Ziegler, Zhitao Xu, 2004 .

Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation

T. Ziegler, P. Margl, A. Deng, 1999 .

MECHANISTIC ASPECTS OF ETHYLENE POLYMERIZATION BY IRON(II)-BISIMINE PYRIDINE CATALYSTS : A COMBINED DENSITY FUNCTIONAL THEORY AND MOLECULAR MECHANICS STUDY

T. Ziegler, P. Margl, Liqun Deng, 1999 .

STATIC AND AB INITIO MOLECULAR DYNAMICS STUDY OF THE TITANIUM(IV)-CONSTRAINED GEOMETRY CATALYST (CPSIH2NH)TI-R+. 2. CHAIN TERMINATION AND LONG CHAIN B RANCHING

P. Blöchl, T. Woo, T. Ziegler, 1997 .

Free energy profiles for monomer capture in Grubbs‐ and SHOP‐type olefin polymerization catalysts: A constraint ab initio molecular dynamics study

Bing Shi, Sheng-Yong Yang, Ming-Li Xiang, 2007, J. Comput. Chem..

Challenge of the Copolymerization of Olefins with N-Containing Polar Monomers. Systematic Screening of Nickel(II) and Palladium(II) Catalysts with Brookhart and Grubbs Ligands. 2. Chain-Propagation Barriers, Intrinsic Regioselectivity, and Curtin-Hammett Reactivity†

T. Ziegler, A. Deubel, 2002 .

DFT Study of Olefin versus Nitrogen Bonding in the Coordination of Nitrogen-Containing Polar Monomers to Diimine and Salicylaldiminato Nickel(II) and Palladium(II) Complexes. Implications for Copolymerization of Olefins with Nitrogen-Containing Polar Monomers

T. Ziegler, D. V. Deubel, 2002 .

DFT Studies on the Copolymerization of α-Olefins with Polar Monomers: Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and Grubbs Ligands

T. Ziegler, A. Michalak, 2001 .

Influence of the counterion MeB(C6F5)3- and solvent effects on ethylene polymerization catalyzed by [(CpSiMe2NR)TiMe]+: A combined density functional theory and molecular mechanism study

K. Vanka, T. Ziegler, Zhitao Xu, 2004 .

A Density Functional Embedded Cluster Study of Proposed Active Sites in Heterogeneous Ziegler−Natta Catalysts

M. Seth, T. Ziegler, P. Margl, 2002 .

“Dormant” secondary metal-alkyl complexes are not omnipresent

Tom Ziegler, Zygmunt Flisak, T. Ziegler, 2006, Proceedings of the National Academy of Sciences.

Synthesis of Low Density Poly(ethylene) Using Nickel Iminophosphonamide Complexes

M. Nele, J. Soares, J. Chai, 2007 .

A Comparison of Ni- and Pd-Diimine Complexes as Catalysts for Ethylene/Methyl Acrylate Copolymerization. A Static and Dynamic Density Functional Theory Study

T. Ziegler, †‡ and Artur Michalak, 2003 .

Insertion of acrylonitrile into palladium methyl bonds in neutral and anionic Pd(II) complexes.

Preston A. Chase, J. Benet‐Buchholz, T. Ziegler, 2005, Journal of the American Chemical Society.

Density Functional Study of Neutral Salicylaldiminato Nickel(II) Complexes as Olefin Polymerization Catalysts

T. Ziegler, M. Chan, A. Deng, 2000 .

Modeling ethylene and propylene homopolymerization by late-transition-metal catalysts: A combined quantum mechanical and stochastic approach

T. Ziegler, A. Michalak, 2006 .

Theoretical Studies on Copolymerization of Polar Monomers

T. Ziegler, P. Margl, A. Michalak, 2003 .

The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals

T. Ziegler, A. Michalak, 2002 .

Possible side reactions due to water in emulsion polymerization by late transition metal complexes. 1. Water complexation and hydrolysis of the growing chain.

R. L. Dekock, I. Hristov, S. Mecking, 2005, Inorganic chemistry.

Computational Insight into Catalytic Control of Poly(ethylene−methyl acrylate) Topology

B. Rieger, T. Ziegler, A. Michalak, 2006 .

Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization.

B. Rieger, T. Ziegler, A. Michalak, 2005, Journal of the American Chemical Society.

Polar copolymerization by a palladium-diimine-based catalyst. Influence of the catalyst charge and polar substituent on catalyst poisoning and polymerization activity. A density functional theory study

T. Ziegler, Sheng-Yong Yang, W. Piers, 2004 .

Polymerization Catalysts with dn Electrons (n = 1−4): A Theoretical Study

T. Ziegler, Rochus Schmid‡ and, 2000 .

A UNIFIED VIEW OF ETHYLENE POLYMERIZATION BY D0 AND D0FN TRANSITION METALS. 1. PRECURSOR COMPOUNDS AND OLEFIN UPTAKE ENERGETICS

T. Ziegler, P. Margl, Liqun Deng, 1998 .

A density functional study of chain growing and chain terminating steps in olefin polymerization by metallocene and constrained geometry catalysts

Tom K. Woo, Tom Ziegler, T. Woo, 1994 .

Comparative Study on Catalytic Systems for the Alternating and Nonalternating CO/Ethene Copolymerization

B. Rieger, T. Ziegler, A. Michalak, 2006 .

Polymerization of Ethylene Catalyzed by a Nickel(+2) Anilinotropone-Based Catalyst: DFT and Stochastic Studies on the Elementary Reactions and the Mechanism of Polyethylene Branching

T. Ziegler, †‡ and Artur Michalak, 2003 .

Theoretical Study of Ethylene Oligomerization by an Organometallic Nickel Catalyst.

T. Ziegler, L. Fan, A. Krzywicki, 1996, Inorganic chemistry.

Toward the Identification of Dormant and Active Species in MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization

E. Zurek, T. Ziegler, 2002 .

A combined quantum mechanical and statistical mechanical study of the equilibrium of trimethylaluminum (TMA) and oligomers of (AlOCH(3))(n) found in methylaluminoxane (MAO) solution.

E. Zurek, T. Ziegler, Eva Zurek, 2001, Inorganic chemistry.

Modeling the dynamic equilibrium between oligomers of (AlOCH3)n in methylaluminoxane (MAO). A theoretical study based on a combined quantum mechanical and statistical mechanical approach.

E. Zurek, T. Woo, T. Ziegler, 2001, Inorganic chemistry.

A Combined Density Functional and Molecular Dynamics Study on Ethylene Insertion into the Cp2ZrEt−MeB(C6F5)3 Ion-Pair

Tom Ziegler, T. Ziegler, Mary S. W. Chan and, 2000 .

DFT studies on the copolymerization of alpha-olefins with polar monomers: ethylene-methyl acrylate copolymerization catalyzed by a Pd-based diimine catalyst.

T. Ziegler, A. Michalak, Andrzej Michalak, 2001, Journal of the American Chemical Society.

A Nonlocal Density Functional Study of the Pd(II)-Assisted Copolymerization of Ethylene and CO

T. Ziegler, P. Margl, 1996 .

Exploring the Scope of Possible Microstructures Accessible from Polymerization of Ethylene by Late Transition Metal Single-Site Catalysts. A Theoretical Study

T. Ziegler, A. Michalak, 2003 .

Density functional calculations of NMR chemical shifts and ESR g-tensors

G. Schreckenbach, T. Ziegler, 1998 .

Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins: Formation of an Allyl Intermediate

T. Woo, T. Ziegler, P. Margl, 1998 .

Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics

P. Blöchl, T. Woo, T. Ziegler, 1998 .

Catalytic Linear Oligomerization of Ethylene to Higher α-Olefins: Insight into the Origin of the Selective Generation of 1-Hexene Promoted by a Cationic Cyclopentadienyl-Arene Titanium Active Catalyst

T. Ziegler, S. Tobisch, 2003 .

A new look at an old ligand: surprises with thioethers. A density functional study

Heinz-Bernhard Kraatz, Tom Ziegler, Heiko Jacobsen, 1992 .

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

Tom Ziegler, T. Ziegler, Cory C. Pye, 1999 .

A Combined Charge and Energy Decomposition Scheme for Bond Analysis.

Artur Michalak, Tom Ziegler, T. Ziegler, 2009, Journal of chemical theory and computation.

Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics

L. Cavallo, T. Woo, T. Ziegler, 1999 .

Computational Design of C2-Symmetric Metallocene-Based Catalysts for the Synthesis of High Molecular Weight Polymers from Ethylene/Propylene Copolymerization

Dongqi Wang, T. Ziegler, A. Razavi, 2008 .

A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. 3. Termination of the Growing Polymer Chain

T. Ziegler, P. Margl, Liqun Deng, 1999 .

Diiminates and Diamides as Ligands in Polymerization Catalysts with M(III) (M = Ti, V, Cr) Metal Centers. A Theoretical Study

A. Schmid, T. Ziegler, Liqun Deng, 2000 .

A Density Functional Study of [2+3] versus [2+2] Addition of Ethylene to Chromium-Oxygen Bonds in Chromyl Chloride.

Tom Ziegler, T. Ziegler, M. Torrent, 1998, Inorganic chemistry.

Catalytic Oligomerization of Ethylene to Higher Linear α-Olefins Promoted by Cationic Group 4 Cyclopentadienyl-Arene Active Catalysts: A DFT Investigation Exploring the Influence of Electronic Factors on the Catalytic Properties by Modification of the Hemilabile Arene Functionality

T. Ziegler, S. Tobisch, 2004 .

Catalytic oligomerization of ethylene to higher linear alpha-olefins promoted by the cationic group 4 [(eta 5-Cp-(CMe2-bridge)-Ph)MII(ethylene)2]+ (M = Ti, Zr, Hf) active catalysts: a density functional investigation of the influence of the metal on the catalytic activity and selectivity.

T. Ziegler, S. Tobisch, 2004, Journal of the American Chemical Society.

On the mechanism of the copper-catalyzed cyclopropanation reaction.

D. Tanner, P. Norrby, T. Ziegler, 2002, Chemistry.

Redox chemistry of trinuclear complexes possessing a hexathiolatomolybdate(IV) core: in situ syntheses, characterization and geometry optimization

H. Kraatz, T. Ziegler, D. Collison, 1993 .

Copolymerization of Ethylene with Polar Monomers by Anionic Substitution. Theoretical Study Based on Acrylonitrile and the Brookhart Diimine Catalyst

T. Ziegler, Sheng-Yong Yang, W. Piers, 2005 .

A Density Functional Study on the Origin of the Propagation Barrier in the Homogeneous Ethylene Polymerization with Kaminsky-Type Catalysts

T. Woo, J. Lohrenz, T. Ziegler, 1995 .

[pi]-acidity of thioethers and selenoethers: Truth or fiction A comparative density functional study

H. Jacobsen, H. Kraatz, T. Ziegler, 1993 .

DFT Studies on Substituent Effects in Palladium-Catalyzed Olefin Polymerization

T. Ziegler, Andrzej Michalak, 2000 .

A Density Functional Study of Ethylene Insertion into the M-CH3 Bond of the Constrained Geometry Catalysts [(SiH2-C5H4-NH)MCH3]+ (M = Ti, Zr, Hf) and (SiH2-C5H4-NH)TiCH3

Tom K. Woo, Tom Ziegler, T. Woo, 1995 .

Palladium(II)-Assisted Copolymerization of Ethylene and CO: Influence of the Chain End on the Regularity of the Polymer

T. Ziegler, P. Margl, 1996 .

Theoretical Modeling of Ethylene Insertion by Nickel Iminophosphonamide and Amidinate Complexes

T. Ziegler, S. Collins, 2007 .

Copolymerization of ethylene with polar monomers: chain propagation and side reactions. A DFT theoretical study using zwitterionic Ni(II) and Pd(II) catalysts.

T. Ziegler, Sheng-Yong Yang, W. Piers, 2005, Journal of the American Chemical Society.

Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes (II) : Deactivation of the Catalyst by a Wacker-Type Reaction

R. L. Dekock, I. Hristov, S. Mecking, 2005 .

C6F5-Group Transfer from [MeB(C6F5)3]- to the Metal Center of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation

K. Vanka, T. Ziegler, T. Wondimagegn, 2004 .

Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts

K. Vanka, T. Ziegler, M. Chan, 1999 .

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.

T. Ziegler, Hristina R. Zhekova, M. Seth, 2011, Journal of chemical theory and computation.

A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. Part 2: Chain Propagation

T. Ziegler, P. Margl, Liqun Deng, 1998 .

Palladium-Catalyzed Polymerization of Propene: DFT Model Studies

T. Ziegler, Andrzej Michalak, 1999 .

A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes

T. Ziegler, 2011 .

The Application of Nonlocal and Self-Consistent Density Functional Theory to Molecular Problems

T. Ziegler, L. Fan, 1996 .

On the origin of circular dichroism in trigonal dihedral d6 complexes of bidentate ligands containing only sigma-orbitals. A qualitative model based on a density functional theory study of Lambda-[Co(en)3]3+.

T. Ziegler, Jing Fan, 2008, Chirality.

A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+

T. Ziegler, Kumar Vanka and, 2001 .

A Density Functional Study of Ion-Pair Formation and Dissociation in the Reaction between Boron- and Aluminum-Based Lewis Acids with (1,2-Me2Cp)2ZrMe2

K. Vanka, T. Ziegler, A. Pye, 2000 .

A Density Functional Study of β-Hydride and Methyl Migratory Insertion in CpM(PH3)(CH2CH2)R+ (M = Co, Rh, Ir; R = H, CH3)

T. Ziegler, Liqun Deng, Yu‐hua Han, 1997 .

Catalytic Oligomerization of Ethylene to Higher Linear α-Olefins Promoted by Cationic Group 4 Cyclopentadienyl-Arene Active Catalysts: Toward the Computational Design of Zirconium- and Hafnium-Based Ethylene Trimerization Catalysts

T. Ziegler, S. Tobisch, 2005 .

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].

M. Seth, T. Ziegler, I. Seidu, 2013, Inorganic chemistry.

Combined Car−Parrinello QM/MM Dynamic Study on the Propagation and Termination Steps of Ethylene Polymerization Catalyzed by [Cp2ZrR(μ-Me)B(C6F5)3] (R = Me, Pr)

T. Ziegler, Sheng-Yong Yang, 2006 .

The influence of the counterion B(C6F5)3CH3– and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R = Me,Pr). A density functional study

K. Vanka, T. Ziegler, Zhitao Xu, 2005 .

Aspects of coordination polymerization in heterogeneous and homogeneous catalysis. A computational survey

M. Seth, K. Vanka, T. Ziegler, 2005 .

A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu)2}TiR+] in the presence of the counterion (CH3B(C6F5)3)1

K. Vanka, T. Ziegler, Zhitao Xu, 2003 .

DFT Study of Ethylene and Propylene Copolymerization over a Heterogeneous Catalyst with a Coordinating Lewis Base

T. Ziegler, Z. Flisak, 2005 .

Theoretical Study of the Copolymerization of Ethylene and Propylene by a Heterogeneous Ziegler−Natta Catalyst

T. Ziegler, Michael Seth and, 2004 .

Hydrogen Transfer from [MeB(C~6F~5)~3]^- to the Methyl Group of L~2MMe^+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Quantum Mechanics and Molecular Mechanics Investigation

K. Vanka, T. Ziegler, T. Wondimagegn, 2004 .

A Dynamical Density Functional Study on the Reaction of Ethylene with Cp2Zr(C2H5)

P. Blöchl, J. Lohrenz, T. Ziegler, 1996 .

[Ni0L]-Catalyzed Cyclodimerization of 1,3-Butadiene: A Comprehensive Density Functional Investigation Based on the Generic [(C4H6)2Ni0PH3] Catalyst

T. Ziegler, S. Tobisch, 2002 .

Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation

A. Blöchl, T. Woo, J. Lohrenz, 1996 .

A Density Functional Study of Ethylene Insertion into the M‐methyl (M = Ti, Zr) Bond for Different Catalysts, with a QM/MM Model for the Counterion, B(C6F5)3CH3−

K. Vanka, T. Ziegler, Zhitao Xu, 2002 .

Tools of the trade in modeling inorganic reactions. From balls and sticks to HOMO's and LUMO's

T. Ziegler, 2002 .

Theoretical Study of 13C and 17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals

Y. Ruiz-Morales, T. Ziegler, A. Schreckenbach, 1996 .

Theoretical study of the interactions between cations and anions in group IV transition-metal catalysts for single-site homogeneous olefin polymerization

E. Zurek, K. Vanka, T. Ziegler, 2002 .

The Tricarbonylhydridocobalt-Based Hydroformylation Reaction: A Theoretical Study

T. Ziegler, Louis Versluis, 1992 .

Arvi Rauk, Tom Ziegler, A. Rauk, 1979 .

Density Functional Theory Study of Redox Pairs. 1. Dinuclear Iron Complexes That Undergo Multielectron Redox Reactions Accompanied by a Reversible Structural Change

M. Baik, C. Schauer, T. Ziegler, 2000 .

The Exploration of Neutral Azoligand-Based Grubbs Type Palladium(II) Complex as Potential Catalyst for the Copolymerization of Ethylene with Acrylonitrile: A Theoretical Study Based on Density Functional Theory

T. Ziegler, Sheng-Yong Yang, W. Piers, 2005 .

Why Do C1-Symmetric ansa-Zirconocene Catalysts Produce Lower Molecular Weight Polymers for Ethylene/Propylene Copolymerization than for Ethylene/Propylene Homopolymerization?

Dongqi Wang, T. Ziegler, A. Razavi, 2008 .

Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization and Chain Termination for the Catalysts [(C6R5NCH)C4H3N]2PrTi+ (R = F, H) and [bis(η5-1-indenyl)dimethylsilane]PrZr+ in the Presence of the Counterion CH3B(C6F5)3-

K. Vanka, T. Ziegler, Zhitao Xu, 2005 .

Comparative Density Functional Study of Associative and Dissociative Mechanisms in the Rhodium(I)-Catalyzed Olefin Hydroboration Reactions

T. Ziegler, Christoph Widauer, †. A. Hansjörg Grützmacher, 2000 .

Rotational Barriers in Trimethylenemethane-Fe(CO)2L Complexes. A Density Functional Study

V. Branchadell, T. Ziegler, Liqun Deng, 1994 .

The implementation of analytical energy gradients based on a quasi‐relativistic density functional method: The application to metal carbonyls

Georg Schreckenbach, Jian Li, Tom Ziegler, 1995 .

Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach

Evert Jan Baerends, Walter Ravenek, J. G. Snijders, 1989 .

Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects

J. G. Snijders, E. Baerends, T. Ziegler, 1989 .

Is the Polymerization of Linear α-Olefins by Transition-Metal Carbene Complexes a Viable Process? A Theoretical Study Based on Density Functional Theory

H. Berke, T. Ziegler, M. Szabó, 2003 .

The Role of External Alkoxysilane Donors on Stereoselectivity and Molecular Weight in MgCl2-Supported Ziegler–Natta Propylene Polymerization: A Density Functional Theory Study

T. Ziegler, T. Wondimagegn, 2012 .

Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds

Pere Alemany, Tom Ziegler, A. Rodríguez‐Fortea, 1999 .

Density Functional Theory Investigation into the Stereocontrol of the Syndiospecific Polymerization of Propylene Catalyzed by Cs-Symmetric Zirconocenes

T. Ziegler, A. Razavi, Simone Tomasi, 2007 .

A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(tBu)2}TiR+] in the presence of the counterion, CH3B(C6F5)3−

K. Vanka, T. Ziegler, Zhitao Xu, 2004 .

Possible thermal decomposition routes in [MeB(C6F5)3]-[L2TiMe+] as deactivation pathways in olefin polymerization catalysis : A combined density functional theory and molecular mechanics investigation

K. Vanka, T. Ziegler, T. Wondimagegn, 2005 .

Origin of the Hydridic 1H NMR Chemical Shift in Low-Valent Transition-Metal Hydrides

G. Schreckenbach, Y. Ruiz-Morales, T. Ziegler, 1996 .

Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

G. Schreckenbach, T. Ziegler, 1995 .

A theoretical study of Te64+ and Te4S42+

P. Lyne, D. Mingos, T. Ziegler, 1992 .

Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds.

B. le Guennic, J. Autschbach, Wanzhi Chen, 2006, Inorganic Chemistry.

A kinetic study of dimethyl sulfoxide reductase based on density functional theory

T. Ziegler, Elizabeth Hernández-Marín, 2010 .

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

Tom Ziegler, T. Ziegler, Louis Versluis, 1988 .

η2-S,S′-1,5-dithia-2,4,6,8-tetrazocine analogues of η2-alkene complexes: preparation and electronic structure of Pt[1,5-(Me2N)2C2N4S2](PPh3)2

K. S. Dhathathreyan, T. Ziegler, T. Chivers, 1989 .

A density functional study on the strength of the metal bonds in Co2(CO)8 and Mn2(CO)10 and the metal-hydrogen and metal-carbon bonds in R-Mn(CO)5 and R-Co(CO)4

E. Folga, T. Ziegler, 1993 .

Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory.

J. Autschbach, T. Ziegler, Jing Fan, 2010, Inorganic chemistry.

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

Jochen Autschbach, Tom Ziegler, J. Autschbach, 2000 .

Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance

Evert Jan Baerends, Tom Ziegler, E. Baerends, 1999 .

Migratory aptitude of hydride and methyl towards carbon monoxide, thiocarbonyl, and carbene in RMn(CO)4XY (XY = CO, CS, CH2; R = H, Me). A theoretical study by the Hartree-Fock-Slater transition-state method

V. Tschinke, T. Ziegler, Louis Versluis, 1986 .

Relativistic Computation of NMR Shieldings and Spin‐Spin Coupling Constants

J. Autschbach, T. Ziegler, 2007 .

Spectroscopic and Photophysical Investigations of the Unsaturated Cyclic Trinuclear Clusters M3(dppm)3CO2+ (M = Pd, Pt). Evidence for Excited-State Guest-Host Chemistry

P. Harvey, T. Ziegler, S. Hubig, 1994 .

Dissociating energies, vibrational frequencies and 13C NMR chemical shifts of the 18 electron species [M(CO)6]n (M=Hf-Ir, Mo, Tc, Ru, Cr, Mn, Fe). A density functional study.

E. Baerends, Y. Ruiz-Morales, T. Ziegler, 1997 .

Relativistic effects on bonding

Evert Jan Baerends, J. G. Snijders, T. Ziegler, 1981 .

Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type [.eta.5C5R5Cr(CO)2L] (R = H, Me; L = CO, tertiary phosphine)

S. Fortier, J. Macneil, J. Morton, 1991 .

SO2 Adsorption and Transformations on γ-Al2O3 Surfaces: A Density Functional Theory Study

P. Clark, T. Ziegler, J. Lo, 2010 .

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.

M. Seth, T. Ziegler, L. Jose, 2012, The journal of physical chemistry. A.

Density Functional Theory and Kinetic Studies of Methanation on Iron Surface

T. Ziegler, J. Lo, 2007 .

Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory.

T. Ziegler, Fan Wang, 2005, The Journal of chemical physics.

Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation.

Jochen Autschbach, Arup Banerjee, Tom Ziegler, 2004, The Journal of chemical physics.

Optimization of molecular structures by self‐consistent and nonlocal density‐functional theory

Tom Ziegler, T. Ziegler, L. Fan, 1991 .

Density functional study of the oxidative addition step in the carbonylation of methanol catalyzed by [M(CO)2I2]- (M = Rh, Ir)

Minserk Cheong, T. Ziegler, 2005 .

A THEORETICAL STUDY OF 31P AND 95MO NMR CHEMICAL SHIFTS IN M(CO)5PR3 (M = CR, MO; R = H, CH3, C6H5, F, AND CL) BASED ON DENSITY FUNCTIONAL THEORY AND GAUGE-INCLUDING ATOMIC ORBITALS

Y. Ruiz-Morales, T. Ziegler, 1998 .

Theoretical study of the oxidation reaction and electron spin resonance parameters involving sulfite oxidase.

T. Ziegler, Elizabeth Hernández-Marín, 2009, Inorganic chemistry.

A Theoretical Study of Te4+ 6 and Te4S2+ 4.

P. Lyne, D. Mingos, T. Ziegler, 1992 .

Density Functional Theory Study of the Direct Conversion of Methane to Acetic Acid by RhCl3

I. Hristov, T. Ziegler, 2003 .

Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes

A. Bérces, T. Ziegler, 1996 .

Solvent effects on heavy atom nuclear spin-spin coupling constants: a theoretical study of Hg-C and Pt-P couplings.

J. Autschbach, T. Ziegler, 2001, Journal of the American Chemical Society.

Theoretical study of Cp2Ti(H)(SiH3) and Cp2TiSiH2 and their possible role in the polymerization of primary organosilanes

V. Tschinke, T. Ziegler, J. Harrod, 1990 .

Double perturbation theory: A powerful tool in computational coordination chemistry

J. Autschbach, T. Ziegler, 2003 .

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms.

M. Seth, J. Autschbach, M. Krykunov, 2008, The Journal of chemical physics.

Lewis base properties of 1.lambda.5-phospha-3,5-dithia-2,4,6-triazines: crystal and molecular structures of Ph2PS2N3Me+CF3SO3- and trans-(Ph2PS2N3)2SnCl4 and the electronic structure of H2PS2N3H+

J. Richardson, T. Ziegler, T. Chivers, 1988 .

Thermal stability and kinetic lability of the metal carbonyl bond. A theoretical study on M(CO)6 (M = chromium, molybdenum, tungsten), M(CO)5 (M = iron, ruthenium, osmium), and M(CO)4 (M = nickel, palladium, platinum)

V. Tschinke, T. Ziegler, C. Ursenbach, 1987 .

Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes

Georg Schreckenbach, Tom Ziegler, G. Schreckenbach, 1997 .

Theoretical methods of potential use for studies of inorganic reaction mechanisms.

Jochen Autschbach, Tom Ziegler, J. Autschbach, 2005, Chemical reviews.

A First-Principle Study of Chain Propagation Steps in the Fischer-Tropsch Synthesis on Fe(100)

Tom Ziegler, T. Ziegler, John M. H. Lo, 2008 .

A Density Functional Study on the Strength of the Metal Bonds in Co2( CO)8 and Mn2(CO)10 and the Metal‐Hydrogen and Metal‐Carbon Bonds in R‐ Mn(CO)5 and R‐Co(CO)4

E. Folga, T. Ziegler, 1993 .

NMR Shielding Calculations across the Periodic Table: Diamagnetic Uranium Compounds. 1. Methods and Issues

G. Schreckenbach, T. Ziegler, S. Wolff, 2000 .

Ab initio calculation of the C/D ratio of magnetic circular dichroism.

M. Seth, J. Autschbach, T. Ziegler, 2005, The Journal of chemical physics.

A theoretical study on the exciton circular dichroism of propeller-like metal complexes of bipyridine and tripodal tris(2-pyridylmethyl)amine derivatives.

T. Ziegler, Jing Fan, 2011, Chirality.

The electronic structure of FeO42−, RuO4, RuO4−, RuO42− and OsO4 by the HFS-DVM method

A. Rauk, D. Ellis, T. Ziegler, 1974 .

Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d(0) Metal Oxides.

M. Krykunov, T. Ziegler, I. Seidu, 2015, Journal of chemical theory and computation.

The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

E. Kadantsev, M. Krykunov, T. Ziegler, 2010, Journal of chemical theory and computation.

First-Principles Investigation of Selective Oxidation of Propane on Clean and Sulfided V2O5 (010) Surfaces

Zahra A. Premji, P. Clark, T. Ziegler, 2013 .

Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. I. Transformed reference via an intermediate configuration Kohn-Sham density-functional theory and applications to d1 and d2 systems with octahedral and tetrahedral symmetries.

M. Seth, T. Ziegler, 2005, The Journal of chemical physics.

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.

S. Grimme, M. Krykunov, T. Ziegler, 2012, Journal of chemical theory and computation.

On the calculation of multiplet energies by the hartree-fock-slater method

Arvi Rauk, Tom Ziegler, E. J. Baerends, 1977 .

Interstitial oxygens and cation deficiency in Mo-doped ceria, an anode material for SOFCs

V. Thangadurai, M. Shishkin, Kalpana Singh, 2013 .

Methane Dissociation on the Ceria (111) Surface

T. Ziegler, Daniel J. Knapp, 2008 .

A DFT study on the removal of adsorbed sulfur from a nickel(111) surface: Reducing anode poisoning

T. Ziegler, Natasha M. Galea, J. Lo, 2009 .

Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction

Daniel Knapp, Tom Ziegler, T. Ziegler, 2007 .

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, T. Ziegler, M. Mitoraj, 2010, The journal of physical chemistry. A.

Calculation of125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory

Yosadara Ruiz-Morales, Georg Schreckenbach, Tom Ziegler, 1997 .

Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory

Tom Ziegler, T. Ziegler, Georg Schreckenbach and, 1997 .

The formulation of a self-consistent constricted variational density functional theory for the description of excited states

Mykhaylo Krykunov, Tom Ziegler, John M. Cullen, 2011 .

Electronic structure of zirconium tetrahydroborate and hafnium tetrahydroborate studied by photoelectron spectroscopy and LCAO-HFS calculations

A. Hitchcock, N. H. Werstiuk, T. Ziegler, 1982 .

Prediction of EPR g Tensors in Simple d1 Metal Porphyrins with Density Functional Theory

T. Ziegler, S. P. and, 2000 .

Chemical Applications of Density-Functional Theory

Brian B. Laird, Tom Ziegler, B. Laird, 1996 .

The influence of self‐consistency on nonlocal density functional calculations

Tom Ziegler, T. Ziegler, L. Fan, 1991 .

On the origin of the optical activity in the d-d transition region of tris-bidentate Co(III) and Rh(III) complexes.

F. E. Jorge, J. Autschbach, T. Ziegler, 2003, Inorganic chemistry.

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

Jochen Autschbach, Tom Ziegler, J. Autschbach, 2000 .

On the different representations of the hole‐correlation functions in the Hartree–Fock and the Hartree–Fock–Slater methods and their influence on bond energy calculations

V. Tschinke, T. Ziegler, 1990 .

On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems

V. Tschinke, T. Ziegler, 1989 .

A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO

Tom Ziegler, T. Ziegler, Liqun Deng, 1993 .

Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory

A. Bérces, T. Ziegler, P. Margl, 1999 .

Range-Separated Exchange Functionals with Slater-Type Functions.

Michael Seth, Tom Ziegler, M. Seth, 2012, Journal of chemical theory and computation.

Bond orbitals from chemical valence theory.

Artur Michalak, Tom Ziegler, T. Ziegler, 2008, The journal of physical chemistry. A.

Constricted Variational Density Functional Theory Approach to the Description of Excited States.

M. Krykunov, T. Ziegler, I. Seidu, 2016, Topics in current chemistry.

Applications of time-dependent and time-independent density functional theory to Rydberg transitions.

M. Krykunov, T. Ziegler, I. Seidu, 2015, The journal of physical chemistry. A.

On the origin of the trans-influence in square planar d8-complexes: A theoretical study

T. Ziegler, M. Mitoraj, Hongjuan Zhu, 2009 .

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

E. Baerends, S. Patchkovskii, J. Autschbach, 2002 .

Theoretical study of multiple metal-metal bonds in binuclear complexes of group 6D and group 7D transition elements with the general formula M2Cl4(PH3)4n+ (n=0, 1, 2) by the Hartree-Fock-Slater transition-state method

T. Ziegler, 1984 .

An analysis of unsupported triple and quadruple metal–metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method

T. Ziegler, S. Ndambuki, 2013 .

A General Energy Decompositon Scheme for the Study of Metal-Ligand Interactions in Complexes, Clusters and Solids

T. Ziegler, 1992 .

THEORETICAL STUDY OF MULTIPLE METAL-METAL BONDS IN BINUCLEAR COMPLEXES OF GROUP 6D AND GROUP 7D TRANSITION ELEMENTS WITH THE GENERAL FORMULA M2CL4(PH3)4N+ (N = 0, 1, 2) BY THE HARTREE-FOCK-SLATER TRANSITION-STATE METHOD

T. Ziegler, 1985 .

Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes.

J. Autschbach, M. Krykunov, T. Ziegler, 2014, Journal of chemical theory and computation.

The formulation of a constricted variational density functional theory for double excitations

M. Krykunov, T. Ziegler, I. Seidu, 2014 .

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

M. Krykunov, T. Ziegler, 2010, The Journal of chemical physics.

A revised electronic Hessian for approximate time-dependent density functional theory.

M. Seth, J. Autschbach, M. Krykunov, 2008, The Journal of chemical physics.

Development of a sum-over-states density functional theory for both electric and magnetic static response properties.

M. Seth, J. Autschbach, T. Ziegler, 2007, The Journal of chemical physics.

Ab initio molecular dynamics with a continuum solvation model

R. Schmid, H. Senn, P. Blöchl, 2003 .

Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications.

M. Krykunov, T. Ziegler, Mykhaylo Krykunov, 2013, Journal of chemical theory and computation.

A DENSITY FUNCTIONAL STUDY ON OLEFIN INSERTION AND HYDROGEN TRANSFER IN THE REACTION BETWEEN CL2TI+-ETHYL AND ETHYLENE. POSSIBLE IMPLICATIONS FOR THE STEREOCHEMISTRY AND CHAIN TERMINATION IN OLEFIN POLYMERIZATION

T. Woo, T. Ziegler, Liqun Deng, 1995 .

Theoretical study on the quadruple metal bond in d4−d4 binuclear tetracarboxylate complexes of chromium, molybdenum, and tungsten by the Hartree-Fock-Slater transition-state method

T. Ziegler, 1985 .

The application of density functional theory to the optimization of transition state structures. I. Organic migration reactions

T. Ziegler, L. Fan, 1990 .

Theoretical study on the stability of M(PH3)2(O2), M(PH3)2(C2H2), and M(PH3)2(C2H4) (M = Ni, Pd, Pt) and M(PH3)4(O2)+, M(PH3)4(C2H2)+, and M(PH3)4(C2H4)+ (M = Co, Rh, Ir) by the HFS-transition-state method

T. Ziegler, 1985 .

A theoretical study on the proton affinity of some mononuclear d8 and d10 metal carbonyls by the Hartree-Fock-Slater transition-state method

T. Ziegler, 1985 .

Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

G. Mazur, M. Seth, T. Ziegler, 2011 .

Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory

T. Ziegler, Fan Wang, 2006 .

Modeling Transition Metal Reactions with Range-Separated Functionals.

S. Grimme, M. Steinmetz, T. Ziegler, 2013, Journal of chemical theory and computation.

On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)

T. Ziegler, M. Mitoraj, A. Michalak, 2009 .

Adsorption and Dissociation of CO on a Fe−Co Alloy (110) Surface: A Theoretical Study

T. Ziegler, John M. H. Lo and, 2008 .

CH₃• is planar due to steric H-H repulsion. Theoretical study of MH₃•and MH₃Cl (M=C, Si, Ge,Sn).

T. Ziegler, F. Bickelhaupt, P. R. Schleyer, 1996 .

Hydrogen Oxidation at the Ni/Yttria-Stabilized Zirconia Interface: A Study Based on Density Functional Theory

M. Shishkin, T. Ziegler, 2010 .

Oxidation of H2, CH4, and CO Molecules at the Interface between Nickel and Yttria-Stabilized Zirconia: A Theoretical Study Based on DFT

M. Shishkin, T. Ziegler, M. Shishkin, 2009 .

The Oxidation of H2 and CH4 on an Oxygen-Enriched Yttria-Stabilized Zirconia Surface: A Theoretical Study Based on Density Functional Theory

M. Shishkin, T. Ziegler, 2008 .

Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview.

M. Shishkin, T. Ziegler, M Shishkin, 2014, Physical chemistry chemical physics : PCCP.

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

Mykhaylo Krykunov, Jochen Autschbach, Tom Ziegler, 2009, The Journal of chemical physics.

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.

M. Krykunov, T. Ziegler, Y. C. Park, 2016, Journal of chemical theory and computation.

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT

M. Krykunov, T. Ziegler, Y. C. Park, 2015 .

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.

M. Seth, M. Krykunov, T. Ziegler, 2014, The Journal of chemical physics.

An Evaluation of Local Electron Correlation Corrections and Non-Local Exchange Corrections to the Hartree-Fock-Slater Method from Calculations on Bond Energies and Electronic Spectra of Molecular Systems

V. Tschinke, T. Ziegler, 1987 .

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Evert Jan Baerends, Jochen Autschbach, Stan J. A. van Gisbergen, 2002 .

Relating the Radical Stabilization Energy and Steric Bulk of a Hydrocarbyl Group to the Strength of its Bonds with Metals and Hydrogen. A Theoretical Study

T. Ziegler, M. Mitoraj, Hu-lin Zhu, 2007 .

1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study.

T. Ziegler, M. Mitoraj, A. Michalak, 2006, The Journal of organic chemistry.

Octacarbonyl Diiron. A Density Functional Study

H. Jacobsen, T. Ziegler, 1996 .

Magnetic circular dichroism of porphyrins containing M = Ca, Ni, and Zn. A computational study based on time-dependent density functional theory.

M. Seth, T. Ziegler, G. A. Peralta, 2007, Inorganic chemistry.

Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules

M. Seth, T. Ziegler, 2012 .

Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

A. Kovalenko, T. Ziegler, S. Gusarova, 2005, 2005 International Conference on MEMS,NANO and Smart Systems.

Chemisorption and Reactivity of CHx (x = 0−4) on Fe−Co Alloy Surfaces

T. Ziegler, J. Lo, 2008 .

H2S Adsorption on γ-Al2O3 Surfaces: A Density Functional Theory Study

P. Clark, T. Ziegler, J. Lo, 2011 .

Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes

J. Autschbach, T. Ziegler, M. Rudolph, 2011 .

Density Functional Study of the Migratory Insertion Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]- (M = Rh, Ir)

A. Schmid, Minserk Cheong, T. Ziegler, 2000 .

The Electronic Structure and Chemical Properties of a Ni/CeO2 Anode in a Solid Oxide Fuel Cell: A DFT + U Study

M. Shishkin, T. Ziegler, M. Shishkin, 2010 .

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package ― Part II. COSMO for real solvents

Cory C. Pye, Tom Ziegler, E. V. Lenthe, 2009 .

Formulation of magnetically perturbed time-dependent density functional theory.

M. Seth, T. Ziegler, 2007, The Journal of chemical physics.

Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximation

E. V. Lenthe, M. Krykunov, T. Ziegler, 2009 .

An x-ray crystallographic and single-crystal EPR investigation of the cationic, iron-centered radical tricarbonylbis(triphenylphosphine)iron(I), {Fe(CO)3(PPh3)2+}. A theoretical examination of the structural preferences of five-coordinated seventeen-electron complexes

Antony J. Williams, S. Fortier, J. Macneil, 1991 .

Density functional theory as a practical tool for the study of elementary reaction steps in organometallic chemistry

T. Ziegler, 1991 .

Transition Metal Fischer-Type Complexes. Density Functional Analysis of the Systems (CO)5CrEH2 (E = C, Si, Ge, Sn) and (CO)5MCH2 (M = Mo, W, Mn+)

H. Jacobsen, T. Ziegler, 1996 .

Analytic second derivatives of molecular energies: a density functional implementation

Tom Ziegler, Heiko Jacobsen, H. Jacobsen, 1997 .

The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals.

J. Cullen, M. Krykunov, T. Ziegler, 2011, Journal of chemical theory and computation.

Density functional study of the harmonic force fields of cyclopentadienyl anion, cyclopentadienyl lithium, and ferrocene

Tom Ziegler, A. Bérces, T. Ziegler, 1994 .

First-Principle Molecular Dynamic Simulations along the Intrinsic Reaction Paths

Tom Ziegler, T. Ziegler, and Artur Michalak, 2001 .

Calculating molecular electric and magnetic properties from time-dependent density functional response theory

J. Autschbach, T. Ziegler, 2002 .

Experimental and Theoretical Investigations of 1,4,5,7 Dithiadiazepines

T. Ziegler, V. Chandrasekhar, I. Vargas-Baca, 1994 .

Periodic Trends and Ligand Effects in Transition Metal Dihydrogen Complexes: A Quasi-relativistic Density Functional Study

T. Ziegler, Jian Li, 1996 .

DIHYDROGEN VERSUS DIHYDRIDE : RELATIVISTIC EFFECTS ON THE RELATIVE STABILITIES OF NONCLASSICAL AND CLASSICAL ISOMERS OF M(PH3)3H4 (M = FE, RU, OS)

T. Ziegler, Jian Li, R. Dickson, 1995 .

A theoretical study on the activation of hydrogen–hydrogen and hydrogen–alkyl bonds by electron-poor early transition metals

E. Folga, T. Ziegler, 1992 .

Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms.

M. Seth, T. Ziegler, 2006, The Journal of chemical physics.

The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set

E. Kadantsev, T. Ziegler, P. L. de Boeij, 2007 .

Bond energies for cationic bare metal hydrides of the first transition series: a challenge to density functional theory

Jian Li, Tom Ziegler, T. Ziegler, 1994 .

Polymerization Properties of a Heterogeneous Ziegler−Natta Catalyst Modified by a Base: A Theoretical Study

M. Seth, T. Ziegler, 2003 .

Application of density functional theory to infrared absorption intensity calculations on transition-metal carbonyls

T. Ziegler, L. Fan, 1992 .

Synthesis, X-ray crystal structure, and electronic structure of a trinuclear WCu2 cluster containing a hexathiolato tungsten(IV) core

T. Ziegler, J. M. Ball, J. Fait, 1989 .

The Metal Carbon Double Bond in Fischer Carbenes: A Density Functional Study of the Importance of Nonlocal Density Corrections and Relativistic Effects

G. Schreckenbach, H. Jacobsen, T. Ziegler, 1994 .

Trends in Structure and Bonding of Fischer Type Chromium Carbenes and Silylenes. A Density Functional Study

H. Jacobsen, T. Ziegler, 1995 .

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling.

M. Seth, J. Autschbach, T. Ziegler, 2008, The Journal of chemical physics.

Structural origin of two paramagnetic species in six-coordinated nitrosoiron(II) porphyrins revealed by density functional theory analysis of the g tensors.

S. Patchkovskii, T. Ziegler, 2000, Inorganic chemistry.

The [2+2] Addition of Ethylene to Metal−Ligand Multiple Bonds: A Density Functional Study of Mo(E)OCl2

T. Ziegler, Kereen Monteyne, 1998 .

Density functional study on molybdacyclobutane and its role in olefin metathesis

E. Folga, T. Ziegler, 1993 .

Periodic Trends in the Bond Energies of Transition Metal Complexes: Density Functional Theory

V. Tschinke, T. Ziegler, 1990 .

Relativistic Effects on Metal-Ligand Bond Strengths in .pi.-Complexes: Quasi-Relativistic Density Functional Study of M(PH3)2X2 (M = Ni, Pd, Pt; X2 = O2, C2H2, C2H4) and M(CO)4(C2H4) (M = Fe, Ru, Os)

G. Schreckenbach, T. Ziegler, Jian Li, 1995 .

A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis

Peter Margl, Tom K. Woo, Tom Ziegler, 1997 .

Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach

P. Blöchl, T. Woo, T. Ziegler, 2000 .

Oxidative Insertion as Frontside SN2 Substitution: Theoretical Investigation of the Model Reaction Systems Pd + CH₃C1.

F. Bickelhaupt, T. Ziegler, P. V. Schleyer, 1995 .

Free Energy Profiles for the Identity SN2 Reactions Cl- + CH3Cl and NH3 + H3BNH3: A Constraint Ab Initio Molecular Dynamics Study

Sheng-Yong Yang, Tom Ziegler, Paul Fleurat-Lessard, 2004 .

Experimental and Theoretical Investigations of the Formation of the Diazene PhSN=C(H)N=NC(H)=NSPh from HCN(2)(SPh)(3) by a Thiyl-Radical-Catalyzed Mechanism: Identification of the HC(NSPh)(2)(*) Radical and X-ray Structures of HCN(2)(SPh)(3) and PhSN=C(H)N=NC(H)=NSPh.

T. Ziegler, M. Parvez, I. Vargas-Baca, 1996, Inorganic Chemistry.

Structure and Fragmentation of Ag2H+ and Ag2CH3+

R. L. Dekock, T. Ziegler, R. V. Zee, 1987 .

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms.

M. Seth, J. Autschbach, T. Ziegler, 2008, The Journal of chemical physics.

Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach

M. Seth, J. Autschbach, T. Ziegler, 2009 .

Density-Functional Methods in Chemistry: An Overview

Brian B. Laird, Tom Ziegler, B. Laird, 1996 .

Relativistic Computation of NMR Shieldings and Spin—Spin Coupling Constants

J. Autschbach, T. Ziegler, 2003 .

Density functional study of ethylene dimerization by (acetylacetonato)nickel hydride

T. Ziegler, L. Fan, A. Krzywicki, 1994 .

Activation of H(2) oxidation at sulphur-exposed Ni surfaces under low temperature SOFC conditions.

M. Shishkin, V. Birss, T. Ziegler, 2014, Physical chemistry chemical physics : PCCP.

Density Functional Study of the Insertion Step in Olefin Polymerization by Metallocene and Constrained-Geometry Catalysts

T. Woo, T. Ziegler, L. Fan, 1994 .

Harmonic Force Fields and Vibrational Frequencies of Benzene, Dibenzene-Chromium, Benzene-Chromium Tricarbonyl, and Chromium-Hexacarbonyl. A Density Functional Study

A. Bérces, T. Ziegler, 1994 .

Computational Studies of the Adsorption and Diffusion of Hydrogen on Fe−Co Alloy Surfaces

T. Ziegler, John M. H. Lo and, 2008 .

Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations

L. Cavallo, T. Woo, T. Ziegler, 1998 .