Tom Ziegler

发表

Range-Separated Exchange Functionals with Slater-Type Functions.

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

“Dormant” secondary metal-alkyl complexes are not omnipresent

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

Chemical applications of density-functional theory : developed from a symposium sponsored by the Division of Physical Chemistry and the Division of Computers in Chemistry at the 209th National Meeting of the American Chemical Society, Anaheim, California, April 2-6, 1995

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

Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory

Walter Ravenek, Tom Ziegler, E. J. Baerends, 1989 .

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 .

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 .

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 .

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

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

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 .

The influence of self‐consistency on nonlocal density functional calculations

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

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

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

Density-Functional Theory as a Practical Tool in Studies of Transition Metal Chemistry and Catalysis

Tom Ziegler, 1999 .

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 .

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 .

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.

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.

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

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

A theoretical study on the insertion of ethylene into the cobalt-hydrogen bond

Tom Ziegler, Louis Versluis, Liangyou Fan, 1990 .

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.

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 .

Chemical Applications of Density-Functional Theory

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

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

Tom 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.

Bond orbitals from chemical valence theory.

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

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 .

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

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

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

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

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 .

A Combined Charge and Energy Decomposition Scheme for Bond Analysis.

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

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 .

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 .

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.

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 .

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.

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 .

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

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

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 .

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 .

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

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

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

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

Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes.

Jochen Autschbach, Tom Ziegler, Francisco E Jorge, 2003, Inorganic chemistry.

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 .

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

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

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

Tom Ziegler, T. Ziegler, 1992 .

Density functional study on the electronic and molecular structure of the hydroformylation catalyst HCo(CO)3

Luigi Cavallo, Tom Ziegler, Attila Bérces, 1993 .

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 .

First-Principle Molecular Dynamic Simulations along the Intrinsic Reaction Paths

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

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

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

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

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

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 .

Density-Functional Methods in Chemistry: An Overview

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

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.

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

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

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

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

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.

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 .

Density Functional Study on Molybdacyclobutane and Its Role in Olefin Metathesis.

Tom Ziegler, Elzbieta Folga, 1993 .

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 .

Analytic second derivatives of molecular energies: a density functional implementation

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

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 .