| Year |
Citation |
Score |
| 2016 |
Park YC, Senn F, Krykunov M, Ziegler T. 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. Journal of Chemical Theory and Computation. PMID 27584916 DOI: 10.1021/Acs.Jctc.6B00333 |
0.405 |
|
| 2015 |
Seidu I, Krykunov M, Ziegler T. Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d(0) Metal Oxides. Journal of Chemical Theory and Computation. 11: 4041-4053. PMID 26575900 DOI: 10.1021/Acs.Jctc.5B00298 |
0.385 |
|
| 2015 |
Ziegler T, Krykunov M, Seidu I, Park YC. Constricted Variational Density Functional Theory Approach to the Description of Excited States. Topics in Current Chemistry. PMID 25791485 DOI: 10.1007/128_2014_611 |
0.357 |
|
| 2015 |
Seidu I, Krykunov M, Ziegler T. Applications of time-dependent and time-independent density functional theory to Rydberg transitions. The Journal of Physical Chemistry. A. 119: 5107-16. PMID 25322281 DOI: 10.1021/Jp5082802 |
0.404 |
|
| 2015 |
Park YC, Krykunov M, Ziegler T. 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 Molecular Physics. 113: 1636-1647. DOI: 10.1080/00268976.2014.1003260 |
0.368 |
|
| 2014 |
Ziegler T, Krykunov M, Autschbach J. 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. Journal of Chemical Theory and Computation. 10: 3980-6. PMID 26588541 DOI: 10.1021/Ct500385A |
0.504 |
|
| 2014 |
Zhekova H, Krykunov M, Autschbach J, Ziegler T. Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes. Journal of Chemical Theory and Computation. 10: 3299-307. PMID 26588299 DOI: 10.1021/Ct500292C |
0.579 |
|
| 2014 |
Krykunov M, Seth M, Ziegler T. 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. The Journal of Chemical Physics. 140: 18A502. PMID 24832310 DOI: 10.1063/1.4849397 |
0.417 |
|
| 2014 |
Brela M, Michalak A, Power PP, Ziegler T. 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. Inorganic Chemistry. 53: 2325-32. PMID 24502527 DOI: 10.1021/Ic403108Z |
0.351 |
|
| 2014 |
Shishkin M, Ziegler T. Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview. Physical Chemistry Chemical Physics : Pccp. 16: 1798-808. PMID 24326948 DOI: 10.1039/C3Cp53943A |
0.366 |
|
| 2014 |
Seidu I, Krykunov M, Ziegler T. The formulation of a constricted variational density functional theory for double excitations Molecular Physics. 112: 661-668. DOI: 10.1080/00268976.2013.852261 |
0.386 |
|
| 2014 |
Ziegler T, Krykunov M, Autschbach J. 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 Journal of Chemical Theory and Computation. 10: 3980-3986. DOI: 10.1021/ct500385a |
0.443 |
|
| 2014 |
Zhekova H, Krykunov M, Autschbach J, Ziegler T. Applications of time dependent and time independent density functional theory to the first π to π* transition in cyanine dyes Journal of Chemical Theory and Computation. 10: 3299-3307. DOI: 10.1021/ct500292c |
0.48 |
|
| 2014 |
Zhekova HR, Seth M, Ziegler T. 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 International Journal of Quantum Chemistry. 114: 1019-1029. DOI: 10.1002/Qua.24624 |
0.431 |
|
| 2013 |
Krykunov M, Ziegler T. Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications. Journal of Chemical Theory and Computation. 9: 2761-73. PMID 26583867 DOI: 10.1021/Ct300891K |
0.417 |
|
| 2013 |
Seth M, Ziegler T, Steinmetz M, Grimme S. Modeling Transition Metal Reactions with Range-Separated Functionals. Journal of Chemical Theory and Computation. 9: 2286-99. PMID 26583722 DOI: 10.1021/Ct301112M |
0.392 |
|
| 2013 |
Seidu I, Seth M, Ziegler T. 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]. Inorganic Chemistry. 52: 8378-88. PMID 23855886 DOI: 10.1021/Ic401149H |
0.351 |
|
| 2013 |
Ndambuki S, Ziegler T. A theoretical analysis of supported quintuple and quadruple chromium-chromium bonds. Inorganic Chemistry. 52: 3860-9. PMID 23480651 DOI: 10.1021/Ic302569C |
0.365 |
|
| 2013 |
Lo JMH, Premji ZA, Ziegler T, Clark PD. First-principles investigation of selective oxidation of propane on clean and sulfided V2O5 (010) surfaces Journal of Physical Chemistry C. 117: 11258-11274. DOI: 10.1021/Jp4024734 |
0.356 |
|
| 2013 |
Ndambuki S, Ziegler T. 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 International Journal of Quantum Chemistry. 113: 753-761. DOI: 10.1002/Qua.24068 |
0.38 |
|
| 2012 |
Krykunov M, Grimme S, Ziegler T. 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. Journal of Chemical Theory and Computation. 8: 4434-40. PMID 26605603 DOI: 10.1021/Ct300372X |
0.391 |
|
| 2012 |
Seth M, Ziegler T. Range-Separated Exchange Functionals with Slater-Type Functions. Journal of Chemical Theory and Computation. 8: 901-7. PMID 26593352 DOI: 10.1021/Ct300006H |
0.328 |
|
| 2012 |
Ndambuki S, Ziegler T. 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. Inorganic Chemistry. 51: 7794-800. PMID 22731692 DOI: 10.1021/Ic300824U |
0.355 |
|
| 2012 |
Ziegler T, Krykunov M, Cullen J. The implementation of a self-consistent constricted variational density functional theory for the description of excited states. The Journal of Chemical Physics. 136: 124107. PMID 22462835 DOI: 10.1063/1.3696967 |
0.426 |
|
| 2012 |
Seidu I, Zhekova HR, Seth M, Ziegler T. Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory. The Journal of Physical Chemistry. A. 116: 2268-77. PMID 22320859 DOI: 10.1021/Jp209507N |
0.399 |
|
| 2012 |
Jose L, Seth M, Ziegler T. 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. The Journal of Physical Chemistry. A. 116: 1864-76. PMID 22280538 DOI: 10.1021/Jp212292J |
0.375 |
|
| 2012 |
Wondimagegn T, Ziegler T. The role of external alkoxysilane donors on stereoselectivity and molecular weight in MgCl 2-supported Ziegler-Natta propylene polymerization: A density functional theory study Journal of Physical Chemistry C. 116: 1027-1033. DOI: 10.1021/Jp2097789 |
0.314 |
|
| 2012 |
Seth M, Ziegler T. 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 Chemical Physics. 395: 63-74. DOI: 10.1016/J.Chemphys.2011.06.016 |
0.375 |
|
| 2011 |
Ziegler T, Krykunov M, Cullen J. The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals. Journal of Chemical Theory and Computation. 7: 2485-91. PMID 26606622 DOI: 10.1021/Ct200261A |
0.441 |
|
| 2011 |
Zhekova H, Seth M, Ziegler T. 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. Journal of Chemical Theory and Computation. 7: 1858-66. PMID 26596447 DOI: 10.1021/Ct200141V |
0.372 |
|
| 2011 |
Zhekova HR, Seth M, Ziegler T. Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory. The Journal of Chemical Physics. 135: 184105. PMID 22088050 DOI: 10.1063/1.3658643 |
0.401 |
|
| 2011 |
Zhekova HR, Seth M, Ziegler T. First principle simulation of the temperature dependent magnetic circular dichroism of a trinuclear copper complex in the presence of zero field splitting. The Journal of Physical Chemistry. A. 115: 10323-34. PMID 21827154 DOI: 10.1021/Jp203326M |
0.361 |
|
| 2011 |
Fan J, Ziegler T. A theoretical study on the exciton circular dichroism of propeller-like metal complexes of bipyridine and tripodal tris(2-pyridylmethyl)amine derivatives. Chirality. 23: 155-66. PMID 20845434 DOI: 10.1002/Chir.20894 |
0.318 |
|
| 2011 |
Lo JMH, Ziegler T, Clark PD. H2S adsorption on γ-Al2O3 surfaces: A density functional theory study Journal of Physical Chemistry C. 115: 1899-1910. DOI: 10.1021/Jp106143S |
0.327 |
|
| 2011 |
Cullen J, Krykunov M, Ziegler T. The formulation of a self-consistent constricted variational density functional theory for the description of excited states Chemical Physics. 391: 11-18. DOI: 10.1016/J.Chemphys.2011.05.021 |
0.362 |
|
| 2011 |
Rudolph M, Ziegler T, Autschbach J. Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes Chemical Physics. 391: 92-100. DOI: 10.1016/J.Chemphys.2011.03.022 |
0.804 |
|
| 2011 |
Seth M, Mazur G, Ziegler T. Time-dependent density functional theory gradients in the Amsterdam density functional package: Geometry optimizations of spin-flip excitations Theoretical Chemistry Accounts. 129: 331-342. DOI: 10.1007/S00214-010-0819-2 |
0.422 |
|
| 2010 |
Skachkov D, Krykunov M, Kadantsev E, Ziegler T. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory. Journal of Chemical Theory and Computation. 6: 1650-9. PMID 26615697 DOI: 10.1021/Ct100046A |
0.399 |
|
| 2010 |
Hobbs MG, Knapp CJ, Welsh PT, Borau-Garcia J, Ziegler T, Roesler R. Anionic N-heterocyclic carbenes with N,N'-bis(fluoroaryl) and N,N'-bis(perfluoroaryl) substituents. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 14520-33. PMID 20981666 DOI: 10.1002/Chem.201001698 |
0.301 |
|
| 2010 |
Kadantsev ES, Ziegler T. First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids. Magnetic Resonance in Chemistry : Mrc. 48: S2-10. PMID 20821407 DOI: 10.1002/Mrc.2655 |
0.337 |
|
| 2010 |
Ziegler T, Krykunov M. On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory. The Journal of Chemical Physics. 133: 074104. PMID 20726632 DOI: 10.1063/1.3471449 |
0.414 |
|
| 2010 |
Hernandez-Marin E, Seth M, Ziegler T. Density functional theory study of the magnetic circular dichroism spectra of molybdenyl complexes. Inorganic Chemistry. 49: 6066-76. PMID 20518492 DOI: 10.1021/Ic100624Q |
0.394 |
|
| 2010 |
Zhekova HR, Seth M, Ziegler T. A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations. The Journal of Physical Chemistry. A. 114: 6308-21. PMID 20450218 DOI: 10.1021/Jp101372S |
0.378 |
|
| 2010 |
Kurczab R, Mitoraj MP, Michalak A, Ziegler T. Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme. The Journal of Physical Chemistry. A. 114: 8581-90. PMID 20099799 DOI: 10.1021/Jp911405E |
0.326 |
|
| 2010 |
Hernandez-Marin E, Seth M, Ziegler T. Density functional theory study of the electron paramagnetic resonance parameters and the magnetic circular dichroism spectrum for model compounds of dimethyl sulfoxide reductase. Inorganic Chemistry. 49: 1566-76. PMID 20092287 DOI: 10.1021/Ic901888Q |
0.383 |
|
| 2010 |
Fan J, Autschbach J, Ziegler T. Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory. Inorganic Chemistry. 49: 1355-62. PMID 20092283 DOI: 10.1021/Ic9011586 |
0.552 |
|
| 2010 |
Lo JMH, Ziegler T, Clark PD. SO2 adsorption and transformations on γ-Al 2O3 surfaces: A density functional theory study Journal of Physical Chemistry C. 114: 10444-10454. DOI: 10.1021/Jp910895G |
0.301 |
|
| 2010 |
Shishkin M, Ziegler T. The electronic structure and chemical properties of a Ni/CeO2 anode in a solid oxide fuel cell: A DFT + U study Journal of Physical Chemistry C. 114: 21411-21416. DOI: 10.1021/Jp105316P |
0.344 |
|
| 2010 |
Shishkin M, Ziegler T. Hydrogen oxidation at the Ni/yttria-stabilized zirconia interface: A study based on density functional theory Journal of Physical Chemistry C. 114: 11209-11214. DOI: 10.1021/Jp1030575 |
0.324 |
|
| 2010 |
Seth M, Ziegler T. Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory Advances in Inorganic Chemistry. 62: 41-109. DOI: 10.1016/S0898-8838(10)62002-8 |
0.402 |
|
| 2010 |
Pakiari AH, Siahrostami S, Ziegler T. An insight into microscopic properties of aprotic ionic liquids: A DFT study Journal of Molecular Structure: Theochem. 955: 47-52. DOI: 10.1016/J.Theochem.2010.05.029 |
0.306 |
|
| 2009 |
Mitoraj MP, Michalak A, Ziegler T. A Combined Charge and Energy Decomposition Scheme for Bond Analysis. Journal of Chemical Theory and Computation. 5: 962-75. PMID 26609605 DOI: 10.1021/Ct800503D |
0.354 |
|
| 2009 |
Krykunov M, Ziegler T, van Lenthe E. 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. The Journal of Physical Chemistry. A. 113: 11495-500. PMID 19731903 DOI: 10.1021/Jp901991S |
0.394 |
|
| 2009 |
Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F. On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments. The Journal of Chemical Physics. 130: 154102. PMID 19388731 DOI: 10.1063/1.3114988 |
0.562 |
|
| 2009 |
Sauriol F, Wong E, Leung AM, Donaghue IE, Baird MC, Wondimagegn T, Ziegler T. Structures and properties of nonchelated, d0 alkyl alkene complexes of the type [Cp2ZrMe(alkene)]+: elusive intermediates during Ziegler-Natta polymerizations of alkenes. Angewandte Chemie (International Ed. in English). 48: 3342-5. PMID 19343747 DOI: 10.1002/Anie.200900379 |
0.323 |
|
| 2009 |
Hernandez-Marin E, Seth M, Ziegler T. A theoretical study of the magnetic circular dichroism spectrum for sulfite oxidase based on time-dependent density functional theory. Inorganic Chemistry. 48: 2880-6. PMID 19236042 DOI: 10.1021/Ic801875U |
0.377 |
|
| 2009 |
Seth M, Ziegler T. Magnetic circular dichroism spectrum of plastocyanin by calculation. Inorganic Chemistry. 48: 1793-5. PMID 19235938 DOI: 10.1021/Ic801802V |
0.364 |
|
| 2009 |
Kadantsev ES, Ziegler T. Implementation of a DFT-based method for the calculation of the Zeeman g-tensor in periodic systems with the use of numerical and Slater-type atomic orbitals. The Journal of Physical Chemistry. A. 113: 1327-34. PMID 19173640 DOI: 10.1021/Jp805466C |
0.344 |
|
| 2009 |
Hernandez-Marin E, Ziegler T. Theoretical study of the oxidation reaction and electron spin resonance parameters involving sulfite oxidase. Inorganic Chemistry. 48: 1323-33. PMID 19140755 DOI: 10.1021/Ic801158T |
0.384 |
|
| 2009 |
Haras A, Ziegler T. DFT mechanistic studies on the epoxidation of cyclohexene by non-heme tetraaza manganese complexes Canadian Journal of Chemistry. 87: 33-38. DOI: 10.1139/V08-065 |
0.378 |
|
| 2009 |
Mitoraj MP, Michalak A, Ziegler T. 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) Organometallics. 28: 3727-3733. DOI: 10.1021/Om900203M |
0.362 |
|
| 2009 |
Tomasi S, Razavi A, Ziegler T. Stereoregularity, regioselectivity, and dormancy in polymerizations catalyzed by C1-symmetric fluorenyl-based metallocenes. A theoretical study based on density functional theory Organometallics. 28: 2609-2618. DOI: 10.1021/Om900044S |
0.341 |
|
| 2009 |
Zhu H, Ziegler T. Probing the influence of trans and leaving ligands on the ability of square-planar platinum(II) complexes to activate methane. A theoretical study Organometallics. 28: 2773-2777. DOI: 10.1021/Om801012U |
0.324 |
|
| 2009 |
Shishkin M, Ziegler T. Oxidation of H2, CH4, and CO molecules at the interface between nickel and yttria-stabilized zirconia: A theoretical study based on DFT Journal of Physical Chemistry C. 113: 21667-21678. DOI: 10.1021/Jp905615C |
0.334 |
|
| 2009 |
Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F. 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 Journal of Molecular Structure: Theochem. 914: 106-109. DOI: 10.1016/J.Theochem.2009.04.021 |
0.554 |
|
| 2009 |
Galea NM, Lo JMH, Ziegler T. A DFT study on the removal of adsorbed sulfur from a nickel(111) surface: Reducing anode poisoning Journal of Catalysis. 263: 380-389. DOI: 10.1016/J.Jcat.2009.03.001 |
0.324 |
|
| 2009 |
Krykunov M, Ziegler T, Van Lenthe E. Hybrid density functional calculations of nuclear magnetic shieldings using slater-type orbitals and the zeroth- order regular approximation International Journal of Quantum Chemistry. 109: 1676-1683. DOI: 10.1002/Qua.21985 |
0.405 |
|
| 2009 |
Krykunov M, Ziegler T. On the use of the exact exchange optimized effective potential method for static response properties International Journal of Quantum Chemistry. 109: 3246-3258. DOI: 10.1002/Qua.21937 |
0.358 |
|
| 2009 |
Mitoraj MP, Zhu H, Michalak A, Ziegler T. On the origin of the trans-influence in square planar d8- complexes: A theoretical study International Journal of Quantum Chemistry. 109: 3379-3386. DOI: 10.1002/Qua.21910 |
0.375 |
|
| 2008 |
Ziegler T, Seth M, Krykunov M, Autschbach J. A revised electronic Hessian for approximate time-dependent density functional theory. The Journal of Chemical Physics. 129: 184114. PMID 19045393 DOI: 10.1063/1.3009622 |
0.56 |
|
| 2008 |
Seth M, Ziegler T, Autschbach J. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling. The Journal of Chemical Physics. 129: 104105. PMID 19044906 DOI: 10.1063/1.2976568 |
0.523 |
|
| 2008 |
Fan J, Seth M, Autschbach J, Ziegler T. Circular dichroism of trigonal dihedral chromium(III) complexes: a theoretical study based on open-shell time-dependent density functional theory. Inorganic Chemistry. 47: 11656-68. PMID 19007212 DOI: 10.1021/Ic801229C |
0.554 |
|
| 2008 |
Michalak A, DeKock RL, Ziegler T. Bond multiplicity in transition-metal complexes: applications of two-electron valence indices. The Journal of Physical Chemistry. A. 112: 7256-63. PMID 18627137 DOI: 10.1021/Jp800139G |
0.376 |
|
| 2008 |
Seth M, Krykunov M, Ziegler T, Autschbach J. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms. The Journal of Chemical Physics. 128: 234102. PMID 18570486 DOI: 10.1063/1.2933550 |
0.542 |
|
| 2008 |
Fan J, Ziegler T. On the origin of circular dichroism in trigonal dihedral cobalt (III) complexes of unsaturated bidentate ligands. Inorganic Chemistry. 47: 4762-73. PMID 18438985 DOI: 10.1021/Ic800072K |
0.373 |
|
| 2008 |
Peralta GA, Seth M, Zhekova H, Ziegler T. 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. Inorganic Chemistry. 47: 4185-98. PMID 18433093 DOI: 10.1021/Ic7022117 |
0.355 |
|
| 2008 |
Seth M, Krykunov M, Ziegler T, Autschbach J, Banerjee A. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms. The Journal of Chemical Physics. 128: 144105. PMID 18412421 DOI: 10.1063/1.2901967 |
0.477 |
|
| 2008 |
Kadantsev ES, Ziegler T. Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects. The Journal of Physical Chemistry. A. 112: 4521-6. PMID 18412322 DOI: 10.1021/Jp800494M |
0.4 |
|
| 2008 |
Morales G, Martínez R, Ziegler T. Theoretical comparison of ketene dimerization in the gas and liquid phase. The Journal of Physical Chemistry. A. 112: 3192-200. PMID 18335912 DOI: 10.1021/Jp711204V |
0.31 |
|
| 2008 |
Michalak A, Mitoraj M, Ziegler T. Bond orbitals from chemical valence theory. The Journal of Physical Chemistry. A. 112: 1933-9. PMID 18266342 DOI: 10.1021/Jp075460U |
0.365 |
|
| 2008 |
Fan J, Ziegler T. 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+. Chirality. 20: 938-50. PMID 18246551 DOI: 10.1002/Chir.20527 |
0.394 |
|
| 2008 |
Wang D, Tomasi S, Razavi A, Ziegler T. Why do C1-symmetric ansa-zirconocene catalysts produce lower molecular weight polymers for ethylene/propylene copolymerization than for ethylene/propylene homopolymerization? Organometallics. 27: 2861-2867. DOI: 10.1021/Om800290N |
0.346 |
|
| 2008 |
Zhu H, Ziegler T. Influence of cis and trans ligands in platinum(II) complexes on the ability of the platinum center to activate C-H bonds. A density functional theory study Organometallics. 27: 1743-1749. DOI: 10.1021/Om701149F |
0.351 |
|
| 2008 |
Shishkin M, Ziegler T. The oxidation of H2 and CH4 on an oxygen-enriched yttria-stabilized zirconia surface: A theoretical study based on density functional theory Journal of Physical Chemistry C. 112: 19662-19669. DOI: 10.1021/Jp808049P |
0.342 |
|
| 2008 |
Knapp D, Ziegler T. Methane dissociation on the ceria (111) surface Journal of Physical Chemistry C. 112: 17311-17318. DOI: 10.1021/Jp8039862 |
0.318 |
|
| 2008 |
Lo JMH, Ziegler T. Chemisorption and reactivity of CHx (x = 0-4) on Fe-Co alloy surfaces Journal of Physical Chemistry C. 112: 13642-13649. DOI: 10.1021/Jp8038219 |
0.306 |
|
| 2008 |
Lo JMH, Ziegler T. A first-principle study of chain propagation steps in the fischer-tropsch synthesis on Fe(100) Journal of Physical Chemistry C. 112: 13681-13691. DOI: 10.1021/Jp802042S |
0.335 |
|
| 2008 |
and JMHL, Ziegler T. Adsorption and Dissociation of CO on a Fe−Co Alloy (110) Surface: A Theoretical Study Journal of Physical Chemistry C. 112: 3679-3691. DOI: 10.1021/Jp710286C |
0.343 |
|
| 2008 |
and JMHL, Ziegler T. Computational Studies of the Adsorption and Diffusion of Hydrogen on Fe−Co Alloy Surfaces Journal of Physical Chemistry C. 112: 3667-3678. DOI: 10.1021/Jp075294Q |
0.302 |
|
| 2007 |
Seth M, Autschbach J, Ziegler T. Calculation of the Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach. Journal of Chemical Theory and Computation. 3: 434-47. PMID 26637026 DOI: 10.1021/Ct600283T |
0.513 |
|
| 2007 |
Krykunov M, Seth M, Ziegler T, Autschbach J. Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory. The Journal of Chemical Physics. 127: 244102. PMID 18163665 DOI: 10.1063/1.2806990 |
0.565 |
|
| 2007 |
Seth M, Ziegler T. Formulation of magnetically perturbed time-dependent density functional theory. The Journal of Chemical Physics. 127: 134108. PMID 17919012 DOI: 10.1063/1.2772849 |
0.378 |
|
| 2007 |
Peralta GA, Seth M, Ziegler T. Magnetic circular dichroism of porphyrins containing M = Ca, Ni, and Zn. A computational study based on time-dependent density functional theory. Inorganic Chemistry. 46: 9111-25. PMID 17914806 DOI: 10.1021/Ic7008545 |
0.373 |
|
| 2007 |
Casarin M, Finetti P, Vittadini A, Wang F, Ziegler T. 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. The Journal of Physical Chemistry. A. 111: 5270-9. PMID 17523609 DOI: 10.1021/Jp071561G |
0.374 |
|
| 2007 |
Autschbach J, Seth M, Ziegler T. Development of a sum-over-states density functional theory for both electric and magnetic static response properties. The Journal of Chemical Physics. 126: 174103. PMID 17492853 DOI: 10.1063/1.2735301 |
0.537 |
|
| 2007 |
Yang SY, Xiang ML, Chen LJ, Xie GB, Shi B, Wei YQ, Ziegler T. Free energy profiles for monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts: a constraint ab initio molecular dynamics study. Journal of Computational Chemistry. 28: 513-8. PMID 17186485 DOI: 10.1002/Jcc.20572 |
0.4 |
|
| 2007 |
Jechow J, Ziegler T. Role of rotational entropy in benzyl isocyanide isomerization Molecular Physics. 105: 2919-2926. DOI: 10.1080/00268970701797418 |
0.329 |
|
| 2007 |
Kadantsev ES, Klooster R, Boeij PLD, Ziegler T. The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set Molecular Physics. 105: 2583-2596. DOI: 10.1080/00268970701598063 |
0.39 |
|
| 2007 |
Collins S, Ziegler T. Theoretical Modeling of Ethylene Insertion by Nickel Iminophosphonamide and Amidinate Complexes Organometallics. 26: 6612-6623. DOI: 10.1021/Om700833B |
0.365 |
|
| 2007 |
Mitoraj M, Zhu H, and AM, Ziegler T. 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 Organometallics. 26: 1627-1634. DOI: 10.1021/Om0700361 |
0.354 |
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| 2007 |
and HZ, Ziegler T. Influence of Different Ligands X- (X = F, Cl, Br, I, NO2, CN) on the Rate and Mechanism for Methane Activation by PtCl2X2 in Aqueous Solution. A Density Functional Theory Study Organometallics. 26: 2277-2284. DOI: 10.1021/Om061035W |
0.312 |
|
| 2007 |
Tomasi S, Razavi aA, Ziegler T. Density Functional Theory Investigation into the Stereocontrol of the Syndiospecific Polymerization of Propylene Catalyzed by Cs-Symmetric Zirconocenes Organometallics. 26: 2024-2036. DOI: 10.1021/Om060786V |
0.345 |
|
| 2007 |
Stapleton RA, Chai J, Nuanthanom A, Flisak Z, Nele M, Ziegler T, Rinaldi PL, Soares JBP, Collins S. Synthesis of low density poly(ethylene) using nickel iminophosphonamide complexes Macromolecules. 40: 2993-3004. DOI: 10.1021/Ma062332F |
0.336 |
|
| 2007 |
Lo JMH, Ziegler T. Theoretical Studies of the Formation and Reactivity of C2 Hydrocarbon Species on the Fe(100) Surface Journal of Physical Chemistry C. 111: 13149-13162. DOI: 10.1021/Jp073757M |
0.349 |
|
| 2007 |
Galea NM, Kadantsev ES, Ziegler T. Studying reduction in solid oxide fuel cell activity with density functional theory-effects of hydrogen sulfide adsorption on nickel anode surface Journal of Physical Chemistry C. 111: 14457-14468. DOI: 10.1021/Jp072450K |
0.305 |
|
| 2007 |
Lo JMH, Ziegler T. Density Functional Theory and Kinetic Studies of Methanation on Iron Surface Journal of Physical Chemistry C. 111: 11012-11025. DOI: 10.1021/Jp0722206 |
0.322 |
|
| 2007 |
Galea NM, Knapp D, Ziegler T. Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction Journal of Catalysis. 247: 20-33. DOI: 10.1016/J.Jcat.2006.12.021 |
0.313 |
|
| 2006 |
Mitoraj M, Zhu H, Michalak A, Ziegler T. 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. The Journal of Organic Chemistry. 71: 9208-11. PMID 17109549 DOI: 10.1021/Jo061658J |
0.324 |
|
| 2006 |
Flisak Z, Ziegler T. "Dormant" secondary metal-alkyl complexes are not omnipresent. Proceedings of the National Academy of Sciences of the United States of America. 103: 15338-42. PMID 17032777 DOI: 10.1073/Pnas.0602091103 |
0.386 |
|
| 2006 |
Guan J, Wang F, Ziegler T, Cox H. Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule. The Journal of Chemical Physics. 125: 44314. PMID 16942149 DOI: 10.1063/1.2217733 |
0.391 |
|
| 2006 |
Chen W, Liu F, Matsumoto K, Autschbach J, Le Guennic B, Ziegler T, Maliarik M, Glaser J. Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds. Inorganic Chemistry. 45: 4526-36. PMID 16711703 DOI: 10.1021/Ic051678O |
0.551 |
|
| 2006 |
Gusarov S, Ziegler T, Kovalenko A. Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package. The Journal of Physical Chemistry. A. 110: 6083-90. PMID 16671679 DOI: 10.1021/Jp054344T |
0.413 |
|
| 2006 |
Seth M, Ziegler T. 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. The Journal of Chemical Physics. 124: 144105. PMID 16626178 DOI: 10.1063/1.2187004 |
0.424 |
|
| 2006 |
Tomasi S, Weiss H, Ziegler T. Group Transfer Polymerizations of Acrylates Catalyzed by Mononuclear Early d-Block and f-Block Metallocenes: A DFT Study Organometallics. 25: 3619-3630. DOI: 10.1021/Om051033W |
0.338 |
|
| 2006 |
Yang S, Ziegler T. 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) Organometallics. 25: 887-900. DOI: 10.1021/Om050840S |
0.36 |
|
| 2006 |
Zhu H, Ziegler T. A theoretical study of the original Shilov reaction involving methane activation by platinum tetrachloride (PtCl42-) in an acidic aqueous solution Journal of Organometallic Chemistry. 691: 4486-4497. DOI: 10.1016/J.Jorganchem.2006.01.050 |
0.36 |
|
| 2006 |
Wang F, Ziegler T. Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory International Journal of Quantum Chemistry. 106: 2545-2550. DOI: 10.1002/Qua.21050 |
0.329 |
|
| 2005 |
Yang SY, Hristov I, Fleurat-Lessard P, Ziegler T. Optimizing the structures of minimum and transition state on the free energy surface. The Journal of Physical Chemistry. A. 109: 197-204. PMID 16839106 DOI: 10.1021/Jp045943N |
0.648 |
|
| 2005 |
Seth M, Senn HM, Ziegler T. The influence of solvation and finite temperatures on theWittig reaction: A theoretical study. The Journal of Physical Chemistry. A. 109: 5136-43. PMID 16833868 DOI: 10.1021/Jp045318I |
0.362 |
|
| 2005 |
Wang F, Ziegler T. Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory. The Journal of Chemical Physics. 123: 194102. PMID 16321071 DOI: 10.1063/1.2104427 |
0.421 |
|
| 2005 |
Wang F, Ziegler T. A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect. The Journal of Chemical Physics. 123: 154102. PMID 16252937 DOI: 10.1063/1.2061187 |
0.378 |
|
| 2005 |
Hristov IH, Dekock RL, Anderson GD, Göttker-Schnetmann I, Mecking S, Ziegler T. Possible side reactions due to water in emulsion polymerization by late transition metal complexes. 1. Water complexation and hydrolysis of the growing chain. Inorganic Chemistry. 44: 7806-18. PMID 16241130 DOI: 10.1021/Ic050501R |
0.356 |
|
| 2005 |
Seth M, Ziegler T. 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. The Journal of Chemical Physics. 123: 144105. PMID 16238372 DOI: 10.1063/1.2047553 |
0.398 |
|
| 2005 |
Szabo MJ, Galea NM, Michalak A, Yang SY, Groux LF, Piers WE, Ziegler T. Copolymerization of ethylene with polar monomers: chain propagation and side reactions. A DFT theoretical study using zwitterionic Ni(II) and Pd(II) catalysts. Journal of the American Chemical Society. 127: 14692-703. PMID 16231923 DOI: 10.1021/Ja052350X |
0.332 |
|
| 2005 |
Fleurat-Lessard P, Ziegler T. Tracing the minimum-energy path on the free-energy surface. The Journal of Chemical Physics. 123: 084101. PMID 16164276 DOI: 10.1063/1.1948367 |
0.624 |
|
| 2005 |
Haras A, Michalak A, Rieger B, Ziegler T. Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization. Journal of the American Chemical Society. 127: 8765-74. PMID 15954783 DOI: 10.1021/Ja050861D |
0.332 |
|
| 2005 |
Wang F, Ziegler T, van Lenthe E, van Gisbergen S, Baerends EJ. 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. The Journal of Chemical Physics. 122: 204103. PMID 15945709 DOI: 10.1063/1.1899143 |
0.668 |
|
| 2005 |
Ziegler T, Autschbach J. Theoretical methods of potential use for studies of inorganic reaction mechanisms. Chemical Reviews. 105: 2695-722. PMID 15941226 DOI: 10.1021/Cr0307188 |
0.408 |
|
| 2005 |
Seth M, Ziegler T, Autschbach J. Ab initio calculation of the C/D ratio of magnetic circular dichroism. The Journal of Chemical Physics. 122: 094112. PMID 15836117 DOI: 10.1063/1.1856453 |
0.537 |
|
| 2005 |
Wang F, Ziegler T. The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies. The Journal of Chemical Physics. 122: 074109. PMID 15743223 DOI: 10.1063/1.1844299 |
0.368 |
|
| 2005 |
Krykunov M, Banerjee A, Ziegler T, Autschbach J. Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules. The Journal of Chemical Physics. 122: 074105. PMID 15743219 DOI: 10.1063/1.1850919 |
0.569 |
|
| 2005 |
Groux LF, Weiss T, Reddy DN, Chase PA, Piers WE, Ziegler T, Parvez M, Benet-Buchholz J. Insertion of acrylonitrile into palladium methyl bonds in neutral and anionic Pd(II) complexes. Journal of the American Chemical Society. 127: 1854-69. PMID 15701021 DOI: 10.1021/Ja044119+ |
0.329 |
|
| 2005 |
Jorge FE, Autschbach J, Ziegler T. 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. Journal of the American Chemical Society. 127: 975-85. PMID 15656636 DOI: 10.1021/Ja047670F |
0.521 |
|
| 2005 |
Cheong M, Ziegler T. Density functional study of the oxidative addition step in the carbonylation of methanol catalyzed by [M(CO)2I2]- (M = Rh, Ir) Organometallics. 24: 3053-3058. DOI: 10.1021/Om049383Q |
0.349 |
|
| 2005 |
Vanka K, Xu Z, Ziegler T. Combined density functional theory and molecular mechanics (QM/MM) study of single-site ethylene polymerization and chain termination for the catalysts [(C6R5N=CH)C4H3N] 2PrTi+ (R = F, H) and [bis(η 5-1-indenyl)dimethylsilane]PrZr+ in the presence of the counterion Organometallics. 24: 419-430. DOI: 10.1021/Om0492808 |
0.616 |
|
| 2005 |
Wondimagegn T, Xu Z, Vanka K, Ziegler T. Possible thermal decomposition routes in [MeB(C6F 5)3]-[L2TiMe-] as deactivation pathways in olefin polymerization catalysis: A combined density functional theory and molecular mechanics investigation Organometallics. 24: 2076-2085. DOI: 10.1021/Om049157G |
0.601 |
|
| 2005 |
DeKock RL, Hristov IH, Anderson GDW, Göttker-Schnetmann I, Mecking S, Ziegler T. Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes II: Deactivation of the Catalyst by a Wacker-Type Reaction Organometallics. 24: 2679-2687. DOI: 10.1021/Om049059V |
0.345 |
|
| 2005 |
Szabo MJ, Galea NM, Michalak A, Yang SY, Groux LF, Piers WE, Ziegler T. Copolymerization of ethylene with polar monomers by anionic substitution. Theoretical study based on acrylonitrile and the brookhart diimine catalyst Organometallics. 24: 2147-2156. DOI: 10.1021/Om049018Z |
0.352 |
|
| 2005 |
Yang SY, Szabo MJ, Michalak A, Weiss T, Piers WE, Jordan RF, Ziegler T. 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 Organometallics. 24: 1242-1251. DOI: 10.1021/Om049015M |
0.379 |
|
| 2005 |
Flisak Z, Ziegler T. DFT Study of Ethylene and Propylene Copolymerization over a Heterogeneous Catalyst with a Coordinating Lewis Base Macromolecules. 38: 9865-9872. DOI: 10.1021/Ma0516844 |
0.338 |
|
| 2005 |
Ziegler T, Vanka K, Xu Z. The influence of the counterion B(C6F5)3 CH3- and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2 ZrR+ (R = Me,Pr). A density functional study Comptes Rendus Chimie. 8: 1552-1565. DOI: 10.1016/J.Crci.2004.10.036 |
0.627 |
|
| 2005 |
Fronzoni G, Stener M, Decleva P, Wang F, Ziegler T, Van Lenthe E, Baerends EJ. Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study Chemical Physics Letters. 416: 56-63. DOI: 10.1016/J.Cplett.2005.09.030 |
0.656 |
|
| 2005 |
Vanka K, Xu Z, Seth M, Ziegler T. Aspects of coordination polymerization in heterogeneous and homogeneous catalysis. A computational survey Topics in Catalysis. 34: 143-164. DOI: 10.1007/S11244-005-3807-3 |
0.609 |
|
| 2005 |
Banerjee A, Autschbach J, Ziegler T. A Gauge-origin independent expression for the Verdet constant within the time-dependent density functional theory International Journal of Quantum Chemistry. 101: 572-578. DOI: 10.1002/Qua.20313 |
0.547 |
|
| 2004 |
Wang F, Ziegler T. Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential. The Journal of Chemical Physics. 121: 12191-6. PMID 15606237 DOI: 10.1063/1.1821494 |
0.366 |
|
| 2004 |
Seth M, Ziegler T, Banerjee A, Autschbach J, Van Gisbergen SJ, Baerends EJ. Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. The Journal of Chemical Physics. 120: 10942-54. PMID 15268124 DOI: 10.1063/1.1747828 |
0.717 |
|
| 2004 |
Tobisch S, Ziegler T. 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. Journal of the American Chemical Society. 126: 9059-71. PMID 15264839 DOI: 10.1021/Ja048861L |
0.362 |
|
| 2004 |
Senn HM, Ziegler T. Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including Solvation Organometallics. 23: 2980-2988. DOI: 10.1021/Om049963N |
0.336 |
|
| 2004 |
Tobisch S, Ziegler T. 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 Organometallics. 23: 4077-4088. DOI: 10.1021/Om0498100 |
0.371 |
|
| 2004 |
Wondimagegn T, Xu Z, Vanka K, Ziegler T. C6F5-group transfer from [MeB(C6F 5)3]- to the metal center of L 2MMe+ (M = Ti, Zr) as a deactivation pathway in olefin polymerization catalysis: A combined density functional theory and molecular mechanics investigation Organometallics. 23: 3847-3852. DOI: 10.1021/Om0497792 |
0.613 |
|
| 2004 |
Szabo MJ, Jordan RF, Michalak A, Piers WE, Weiss T, Yang SY, Ziegler T. 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 Organometallics. 23: 5565-5572. DOI: 10.1021/Om049485G |
0.36 |
|
| 2004 |
Wondimagegn T, Vanka K, Xu Z, Ziegler T. First-principles quantum chemical study of thermal decomposition routes for the cationic catalyst L2TiMe+ Organometallics. 23: 5737-5743. DOI: 10.1021/Om049478S |
0.596 |
|
| 2004 |
Vanka K, Xu Z, Ziegler T. A combined density functional theory and molecular mechanics (QM/MM) study of single-site ethylene polymerization catalyzed by [(C6H 5N=CH)C4H3N]2-RM+ {M = Ti, Zr} in the presence of the counterion CH3B(C6F 5)3 - Organometallics. 23: 2900-2910. DOI: 10.1021/Om034349H |
0.635 |
|
| 2004 |
Balcells D, Maseras F, Keay BA, Ziegler T. Polyene cyclization by a double intramolecular heck reaction. A DFT study Organometallics. 23: 2784-2796. DOI: 10.1021/Om034310C |
0.35 |
|
| 2004 |
Wondimagegn T, Vanka K, Xu Z, Ziegler T. Hydrogen transfer from [MeB(C6F5)3] - to the methyl group of L2MMe+ (M = Ti, Zr) as a deactivation pathway in olefin polymerization catalysis: A combined quantum mechanics and molecular mechanics investigation Organometallics. 23: 2651-2657. DOI: 10.1021/Om034232T |
0.593 |
|
| 2004 |
Xu Z, Vanka K, Ziegler T. 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 Organometallics. 23: 104-116. DOI: 10.1021/Om0341202 |
0.635 |
|
| 2004 |
Seth M, Ziegler T. Theoretical Study of the Copolymerization of Ethylene and Propylene by a Heterogeneous Ziegler-Natta Catalyst Macromolecules. 37: 9191-9200. DOI: 10.1021/Ma048908N |
0.346 |
|
| 2004 |
Yang S, Fleurat-Lessard P, Hristov I, Ziegler T. Free Energy Profiles for the Identity SN2 Reactions Cl-+ CH3Cl and NH3+ H3BNH3: A ConstraintAb InitioMolecular Dynamics Study The Journal of Physical Chemistry A. 108: 9461-9468. DOI: 10.1021/Jp046954J |
0.639 |
|
| 2004 |
Kelly E, Seth M, Ziegler T. Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by ab Initio Molecular Dynamics: Sampling Methods and Thermostat Considerations Journal of Physical Chemistry A. 108: 2167-2180. DOI: 10.1021/Jp036007V |
0.381 |
|
| 2004 |
Zurek E, Ziegler T. Theoretical studies of the structure and function of MAO (methylaluminoxane) Progress in Polymer Science (Oxford). 29: 107-148. DOI: 10.1016/J.Progpolymsci.2003.10.003 |
0.311 |
|
| 2004 |
Vanka K, Xu Z, Ziegler T. 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, CH 3B(C6F5)3 - Macromolecular Symposia. 213: 275-286. DOI: 10.1002/Masy.200450925 |
0.625 |
|
| 2004 |
Xu Z, Vanka K, Ziegler T. The influence of the counter-ion MeB(C6F5) 3 - and solvent effects on ethylene polymerization catalyzed by [(CpSiMe2NR)TiMe]+: A combined density functional theory and molecular mechanism study Macromolecular Symposia. 206: 457-469. DOI: 10.1002/Masy.200450235 |
0.642 |
|
| 2003 |
Jorge FE, Autschbach J, Ziegler T. On the origin of the optical activity in the d-d transition region of tris-bidentate Co(III) and Rh(III) complexes. Inorganic Chemistry. 42: 8902-10. PMID 14686873 DOI: 10.1021/Ic034997T |
0.516 |
|
| 2003 |
Zurek E, Ziegler T. 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. Faraday Discussions. 124: 93-109; discussion 1. PMID 14527212 DOI: 10.1039/B209455J |
0.347 |
|
| 2003 |
Autschbach J, Jorge FE, Ziegler T. Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes. Inorganic Chemistry. 42: 2867-77. PMID 12716178 DOI: 10.1021/Ic020580W |
0.563 |
|
| 2003 |
Autschbach J, Igna CD, Ziegler T. 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. Journal of the American Chemical Society. 125: 4937-42. PMID 12696913 DOI: 10.1021/Ja028721G |
0.501 |
|
| 2003 |
Autschbach J, Igna CD, Ziegler T. Theoretical investigation of the apparently irregular behavior of pt-pt nuclear spin-spin coupling constants. Journal of the American Chemical Society. 125: 1028-32. PMID 12537502 DOI: 10.1021/Ja027931Q |
0.506 |
|
| 2003 |
Vanka K, Xu Z, Ziegler T. 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 Canadian Journal of Chemistry. 81: 1413-1429. DOI: 10.1139/V03-177 |
0.631 |
|
| 2003 |
Senn HM, Margl PM, Schmid R, Ziegler T, Blöchl PE. Ab initio molecular dynamics with a continuum solvation model The Journal of Chemical Physics. 118: 1089-1100. DOI: 10.1063/1.1528890 |
0.309 |
|
| 2003 |
Tobisch S, Ziegler T. 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 Organometallics. 22: 5392-5405. DOI: 10.1021/Om0341247 |
0.342 |
|
| 2003 |
Szabo MJ, Berke H, Weiss T, Ziegler T. Is the Polymerization of Linear α-Olefins by Transition-Metal Carbene Complexes a Viable Process? A Theoretical Study Based on Density Functional Theory Organometallics. 22: 3671-3677. DOI: 10.1021/Om0302995 |
0.375 |
|
| 2003 |
Hristov IH, Ziegler T. Density Functional Theory Study of the Direct Conversion of Methane to Acetic Acid by RhCl3 Organometallics. 22: 3513-3525. DOI: 10.1021/Om030217C |
0.362 |
|
| 2003 |
and AM,, Ziegler T. 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 Organometallics. 22: 2069-2079. DOI: 10.1021/Om030072+ |
0.372 |
|
| 2003 |
and AM,, Ziegler T. A Comparison of Ni- and Pd-Diimine Complexes as Catalysts for Ethylene/Methyl Acrylate Copolymerization. A Static and Dynamic Density Functional Theory Study Organometallics. 22: 2660-2669. DOI: 10.1021/Om021044E |
0.404 |
|
| 2003 |
Hristov IH, Ziegler T. The Possible Role of SO3 as an Oxidizing Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study Organometallics. 22: 1668-1674. DOI: 10.1021/Om020774J |
0.331 |
|
| 2003 |
Seth M, Ziegler T. Polymerization Properties of a Heterogeneous Ziegler−Natta Catalyst Modified by a Base: A Theoretical Study Macromolecules. 36: 6613-6623. DOI: 10.1021/Ma0301247 |
0.308 |
|
| 2003 |
Michalak A, Ziegler T. Exploring the Scope of Possible Microstructures Accessible from Polymerization of Ethylene by Late Transition Metal Single-Site Catalysts. A Theoretical Study Macromolecules. 36: 928-933. DOI: 10.1021/Ma0258915 |
0.332 |
|
| 2003 |
Zhu C, Ziegler T. The generation of dihydrogen as a possible side reaction in homogeneous single-site olefin polymerization.: A density functional theory study Inorganica Chimica Acta. 345: 1-7. DOI: 10.1016/S0020-1693(02)01283-5 |
0.358 |
|
| 2003 |
Autschbach J, Ziegler T. Double perturbation theory: A powerful tool in computational coordination chemistry Coordination Chemistry Reviews. 238: 83-126. DOI: 10.1016/S0010-8545(02)00287-4 |
0.525 |
|
| 2002 |
Cooper J, Ziegler T. A density functional study of S(N)2 substitution at square-planar platinum(II) complexes. Inorganic Chemistry. 41: 6614-22. PMID 12470056 DOI: 10.1021/Ic020294K |
0.405 |
|
| 2002 |
Tobisch S, Ziegler T. [Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a density functional investigation of the influence of electronic and steric factors on the regulation of the selectivity. Journal of the American Chemical Society. 124: 13290-301. PMID 12405858 DOI: 10.1021/Ja020423W |
0.39 |
|
| 2002 |
Baik MH, Schauer CK, Ziegler T. Density functional theory study of redox pairs: 2. Influence of solvation and ion-pair formation on the redox behavior of cyclooctatetraene and nitrobenzene. Journal of the American Chemical Society. 124: 11167-81. PMID 12224965 DOI: 10.1021/Ja016905+ |
0.371 |
|
| 2002 |
Michalak A, Ziegler T. Stochastic simulations of polymer growth and isomerization in the polymerization of propylene catalyzed by Pd-based diimine catalysts. Journal of the American Chemical Society. 124: 7519-28. PMID 12071762 DOI: 10.1021/Ja012144Z |
0.315 |
|
| 2002 |
Bryce DL, Wasylishen RE, Autschbach J, Ziegler T. Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics. Journal of the American Chemical Society. 124: 4894-900. PMID 11971740 DOI: 10.1021/Ja012596B |
0.542 |
|
| 2002 |
Tobisch S, Ziegler T. [Ni(0)L]-catalyzed cyclodimerization of 1,3-butadiene: a comprehensive density functional investigation based on the generic [(C(4)H(6))(2)Ni(0)PH(3)] catalyst. Journal of the American Chemical Society. 124: 4881-93. PMID 11971739 DOI: 10.1021/Ja012372T |
0.357 |
|
| 2002 |
Rasmussen T, Jensen JF, Ostergaard N, Tanner D, Ziegler T, Norrby PO. On the mechanism of the copper-catalyzed cyclopropanation reaction. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 177-84. PMID 11822449 DOI: 10.1002/1521-3765(20020104)8:1<177::Aid-Chem177>3.0.Co;2-H |
0.308 |
|
| 2002 |
Michalak A, Ziegler T. DFT studies on the copolymerization of alpha-olefins with polar monomers: ethylene-methyl acrylate copolymerization catalyzed by a Pd-based diimine catalyst. Journal of the American Chemical Society. 123: 12266-78. PMID 11734027 DOI: 10.1021/Ja010876L |
0.412 |
|
| 2002 |
Vanka K, Xu Z, Ziegler T. 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 - Israel Journal of Chemistry. 42: 403-415. DOI: 10.1560/J39P-4Qq0-5Ayc-Tx39 |
0.618 |
|
| 2002 |
Autschbach J, Patchkovskii S, Ziegler T, Van Gisbergen SJA, Baerends EJ. Chiroptical properties from time-dependent density functional theory. II: Optical rotations of small to medium sized organic molecules Journal of Chemical Physics. 117: 581-592. DOI: 10.1063/1.1477925 |
0.702 |
|
| 2002 |
Patchkovskii S, Ziegler T. Improving “difficult” reaction barriers with self-interaction corrected density functional theory The Journal of Chemical Physics. 116: 7806-7813. DOI: 10.1063/1.1468640 |
0.374 |
|
| 2002 |
Autschbach J, Ziegler T, Van Gisbergen SJA, Baerends EJ. Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules Journal of Chemical Physics. 116: 6930-6940. DOI: 10.1063/1.1436466 |
0.713 |
|
| 2002 |
Autschbach J, Ziegler T. Calculating molecular electric and magnetic properties from time-dependent density functional response theory Journal of Chemical Physics. 116: 891-896. DOI: 10.1063/1.1420401 |
0.54 |
|
| 2002 |
Ziegler T. Tools of the trade in modeling inorganic reactions. From balls and sticks to HOMO's and LUMO's Journal of the Chemical Society-Dalton Transactions. 642-652. DOI: 10.1039/B106126G |
0.353 |
|
| 2002 |
Deubel aDV, Ziegler T. 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† Organometallics. 21: 4432-4441. DOI: 10.1021/Om0202975 |
0.412 |
|
| 2002 |
Xu Z, Vanka K, Firman T, Michalak A, Zurek E, Zhu C, Ziegler T. Theoretical study of the interactions between cations and anions in group IV transition-metal catalysts for single-site homogeneous olefin polymerization Organometallics. 21: 2444-2453. DOI: 10.1021/Om011057C |
0.609 |
|
| 2002 |
Zurek E, Ziegler T. Toward the identification of dormant and active species in MAO (methylaluminoxane)-activated, dimethylzirconocene-catalyzed olefin polymerization Organometallics. 21: 83-92. DOI: 10.1021/Om010812J |
0.342 |
|
| 2002 |
Deubel DV, Ziegler T. 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 Organometallics. 21: 1603-1611. DOI: 10.1021/Om010662C |
0.377 |
|
| 2002 |
Jokisaari J, Järvinen S, Autschbach J, Ziegler T. 199Hg shielding tensor in methylmercury halides: NMR experiments and ZORA DFT calculations Journal of Physical Chemistry A. 106: 9313-9318. DOI: 10.1021/Jp025797Q |
0.55 |
|
| 2002 |
Patchkovskii aS, Ziegler T. Phosphorus NMR Chemical Shifts with Self-Interaction Free, Gradient-Corrected DFT Journal of Physical Chemistry A. 106: 1088-1099. DOI: 10.1021/Jp014184V |
0.375 |
|
| 2002 |
Woo TK, Margl P, Blöchl PE, Ziegler T. 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 Journal of Physical Chemistry A. 106: 1173-1182. DOI: 10.1021/Jp0135860 |
0.543 |
|
| 2001 |
Autschbach J, Ziegler T. A theoretical investigation of the remarkable nuclear spin-spin coupling pattern in [(NC)(5)Pt-Tl(CN)](-). Journal of the American Chemical Society. 123: 5320-4. PMID 11457395 DOI: 10.1021/Ja003866D |
0.497 |
|
| 2001 |
Autschbach J, Ziegler T. Solvent effects on heavy atom nuclear spin-spin coupling constants: a theoretical study of Hg-C and Pt-P couplings. Journal of the American Chemical Society. 123: 3341-9. PMID 11457070 DOI: 10.1021/Ja003481V |
0.538 |
|
| 2001 |
Zurek E, Woo TK, Firman TK, Ziegler T. 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. Inorganic Chemistry. 40: 361-70. PMID 11170544 DOI: 10.1021/ic000845b |
0.538 |
|
| 2001 |
Patchkovskii S, Autschbach J, Ziegler T. Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory Journal of Chemical Physics. 115: 26-42. DOI: 10.1063/1.1370527 |
0.507 |
|
| 2001 |
Michalak aA, Ziegler T. DFT Studies on the Copolymerization of α-Olefins with Polar Monomers: Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and Grubbs Ligands Organometallics. 20: 1521-1532. DOI: 10.1021/Om0009886 |
0.34 |
|
| 2001 |
Vanka K, Ziegler T. A density functional study of the competing processes occurring in solution during ethylene polymerization by the catalyst (1,2-Me2Cp)2ZrMe+ Organometallics. 20: 905-913. DOI: 10.1021/Om0008631 |
0.6 |
|
| 2001 |
Gilbert TM, Hristov aI, Ziegler T. 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 Organometallics. 20: 1183-1189. DOI: 10.1021/Om0007264 |
0.368 |
|
| 2001 |
Michalak aA, Ziegler T. First-Principle Molecular Dynamic Simulations along the Intrinsic Reaction Paths Journal of Physical Chemistry A. 105: 4333-4343. DOI: 10.1021/Jp0041297 |
0.313 |
|
| 2001 |
Firman TK, Ziegler T. Bis-amide and amine bis-amide ligands in M(IV) (M=V, Cr, Mn) based olefin polymerization catalysts: a theoretical study Journal of Organometallic Chemistry. 635: 153-164. DOI: 10.1016/S0022-328X(01)01153-6 |
0.373 |
|
| 2001 |
te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T. Chemistry with ADF Journal of Computational Chemistry. 22: 931-967. DOI: 10.1002/Jcc.1056 |
0.746 |
|
| 2001 |
Vanka K, Chan MSW, Pye CC, Ziegler T. Exploring the activation of olefin polymerisation catalysts with density functional theory Macromolecular Symposia. 173: 163-177. DOI: 10.1002/1521-3900(200108)173:1<163::Aid-Masy163>3.0.Co;2-U |
0.582 |
|
| 2000 |
Schmid R, Ziegler T. Ethylene-polymerization by surface supported Cr(IV) species: possible reaction mechanisms revisited by theoretical calculations Canadian Journal of Chemistry. 78: 265-269. DOI: 10.1139/V99-242 |
0.38 |
|
| 2000 |
Autschbach J, Ziegler T. Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds Journal of Chemical Physics. 113: 936-947. DOI: 10.1063/1.481874 |
0.509 |
|
| 2000 |
Autschbach J, Ziegler T. Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies Journal of Chemical Physics. 113: 9410-9418. DOI: 10.1063/1.1321310 |
0.493 |
|
| 2000 |
Cheong M, Schmid aR, Ziegler T. Density Functional Study of the Migratory Insertion Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]- (M = Rh, Ir) Organometallics. 19: 1973-1982. DOI: 10.1021/Om9910221 |
0.399 |
|
| 2000 |
Widauer C, and HG,, Ziegler T. Comparative Density Functional Study of Associative and Dissociative Mechanisms in the Rhodium(I)-Catalyzed Olefin Hydroboration Reactions Organometallics. 19: 2097-2107. DOI: 10.1021/Om9909946 |
0.35 |
|
| 2000 |
Deng L, Schmid R, Ziegler T. Diiminates and Diamides as Ligands in Polymerization Catalysts with M(III) (M = Ti, V, Cr) Metal Centers. A Theoretical Study Organometallics. 19: 3069-3076. DOI: 10.1021/Om9909845 |
0.324 |
|
| 2000 |
Michalak aA, Ziegler T. DFT Studies on Substituent Effects in Palladium-Catalyzed Olefin Polymerization Organometallics. 19: 1850-1858. DOI: 10.1021/Om990910T |
0.345 |
|
| 2000 |
Vanka K, Chan MSW, Pye aCC, Ziegler T. 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 Organometallics. 19: 1841-1849. DOI: 10.1021/Om990830P |
0.572 |
|
| 2000 |
Schmid R, Ziegler T. Polymerization Catalysts with dnElectrons (n= 1−4): A Theoretical Study Organometallics. 19: 2756-2765. DOI: 10.1021/Om9907425 |
0.426 |
|
| 2000 |
Chan MSW, Ziegler T. A Combined Density Functional and Molecular Dynamics Study on Ethylene Insertion into the Cp2ZrEt−MeB(C6F5)3Ion-Pair Organometallics. 19: 5182-5189. DOI: 10.1021/Om000486S |
0.358 |
|
| 2000 |
Chan MSW, Deng L, Ziegler T. Density Functional Study of Neutral Salicylaldiminato Nickel(II) Complexes as Olefin Polymerization Catalysts Organometallics. 19: 2741-2750. DOI: 10.1021/Om000055+ |
0.314 |
|
| 2000 |
Bouten R, Baerends EJ, Van Lenthc E, Visscher L, Schreckenbach G, Ziegler T. Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation Journal of Physical Chemistry A. 104: 5600-5611. DOI: 10.1021/Jp994480W |
0.66 |
|
| 2000 |
Woo TK, Blöchl PE, Ziegler T. Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst: Static and Dynamic Quantum Mechanics/Molecular Mechanics Study The Journal of Physical Chemistry A. 104: 121-129. DOI: 10.1021/Jp992607B |
0.607 |
|
| 2000 |
and JK, Ziegler T. A Simple Relativistic Correction to the Nuclear Spin−Spin Coupling Constant Journal of Physical Chemistry A. 104: 113-120. DOI: 10.1021/Jp992571N |
0.345 |
|
| 2000 |
Schreckenbach G, Wolff SK, Ziegler T. NMR Shielding Calculations across the Periodic Table: Diamagnetic Uranium Compounds. 1. Methods and Issues The Journal of Physical Chemistry A. 104: 8244-8255. DOI: 10.1021/Jp001143A |
0.34 |
|
| 2000 |
Baik MH, Ziegler T, Schauer CK. Density functional theory study of redox pairs. 1. Dinuclear iron complexes that undergo multielectron redox reactions accompanied by a reversible structural change Journal of the American Chemical Society. 122: 9143-9154. DOI: 10.1021/Ja993522R |
0.417 |
|
| 2000 |
Woo T, Blöchl P, Ziegler T. Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach Journal of Molecular Structure: Theochem. 506: 313-334. DOI: 10.1016/S0166-1280(00)00424-3 |
0.553 |
|
| 1999 |
Torrent M, Deng L, Duran M, Solà M, Ziegler T. Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study Canadian Journal of Chemistry. 77: 1476-1491. DOI: 10.1139/V99-148 |
0.618 |
|
| 1999 |
Wolff SK, Ziegler T, Lenthe Ev, Baerends EJ. Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance Journal of Chemical Physics. 110: 7689-7698. DOI: 10.1063/1.478680 |
0.654 |
|
| 1999 |
Margl P, Deng L, Ziegler T. Topics in Catalysis. 7: 187-208. DOI: 10.1023/A:1019176119849 |
0.302 |
|
| 1999 |
Chan MSW, Vanka K, Pye CC, Ziegler T. Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts Organometallics. 18: 4624-4636. DOI: 10.1021/Om9903285 |
0.607 |
|
| 1999 |
Michalak aA, Ziegler T. Palladium-Catalyzed Polymerization of Propene: DFT Model Studies Organometallics. 18: 3998-4004. DOI: 10.1021/Om990134P |
0.362 |
|
| 1999 |
Gilbert TM, Ziegler T. Prediction of 195Pt NMR Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends Journal of Physical Chemistry A. 103: 7535-7543. DOI: 10.1021/Jp992202R |
0.361 |
|
| 1999 |
Rodriguez-Fortea A, Alemany P, Ziegler T. Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin−Orbit Coupling in Tungsten and Lead Compounds The Journal of Physical Chemistry A. 103: 8288-8294. DOI: 10.1021/Jp9912004 |
0.392 |
|
| 1999 |
Margl P, Deng L, Ziegler T. A Unified View of Ethylene Polymerization by d0and d0fnTransition Metals. 3. Termination of the Growing Polymer Chain Journal of the American Chemical Society. 121: 154-162. DOI: 10.1021/Ja981995C |
0.335 |
|
| 1999 |
Khandogin J, Ziegler T. A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 607-624. DOI: 10.1016/S1386-1425(98)00265-0 |
0.359 |
|
| 1999 |
Woo T, Margl P, Deng L, Cavallo L, Ziegler T. Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics Catalysis Today. 50: 479-500. DOI: 10.1016/S0920-5861(98)00483-0 |
0.552 |
|
| 1999 |
Woo TK, Ziegler T. 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 Journal of Organometallic Chemistry. 591: 204-213. DOI: 10.1016/S0022-328X(99)00449-0 |
0.608 |
|
| 1999 |
Pye CC, Ziegler T. An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 101: 396-408. DOI: 10.1007/S002140050457 |
0.343 |
|
| 1998 |
Torrent M, Deng L, Ziegler T. A Density Functional Study of [2+3] versus [2+2] Addition of Ethylene to Chromium-Oxygen Bonds in Chromyl Chloride. Inorganic Chemistry. 37: 1307-1314. PMID 11670338 DOI: 10.1021/Ic970896H |
0.421 |
|
| 1998 |
Cavallo L, Woo TK, Ziegler T. A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl systems Canadian Journal of Chemistry. 76: 1457-1466. DOI: 10.1139/V98-169 |
0.565 |
|
| 1998 |
Wolff SK, Ziegler T. Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling The Journal of Chemical Physics. 109: 895-905. DOI: 10.1063/1.476630 |
0.378 |
|
| 1998 |
Margl PM, Woo TK, Ziegler T. Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins: Formation of an Allyl Intermediate Organometallics. 17: 4997-5002. DOI: 10.1021/Om980424Q |
0.61 |
|
| 1998 |
Monteyne K, Ziegler T. The [2+2] Addition of Ethylene to Metal−Ligand Multiple Bonds: A Density Functional Study of Mo(E)OCl2 Organometallics. 17: 5901-5907. DOI: 10.1021/Om980390M |
0.359 |
|
| 1998 |
Margl P, Deng L, Ziegler T. A Unified View of Ethylene Polymerization by d0and d0fnTransition Metals. 1. Precursor Compounds and Olefin Uptake Energetics Organometallics. 17: 933-946. DOI: 10.1021/Om9707578 |
0.35 |
|
| 1998 |
Ruiz-Morales Y, Ziegler T. A Theoretical Study of31P and95Mo 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 The Journal of Physical Chemistry A. 102: 3970-3976. DOI: 10.1021/Jp973308U |
0.397 |
|
| 1998 |
Margl P, Deng L, Ziegler T. A Unified View of Ethylene Polymerization by d0and d0fnTransition Metals. Part 2: Chain Propagation Journal of the American Chemical Society. 120: 5517-5525. DOI: 10.1021/Ja9742139 |
0.303 |
|
| 1998 |
Margl PM, Woo TK, Blöchl PE, Ziegler T. Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics Journal of the American Chemical Society. 120: 2174-2175. DOI: 10.1021/Ja973114S |
0.561 |
|
| 1998 |
Sandblom N, Ziegler T, Chivers T. Chalcogen Diimides: Relative Stabilities of Monomeric and Dimeric Structures, [E(NMe)2]n(E = S, Se, Te;n= 1, 2) Inorganic Chemistry. 37: 354-359. DOI: 10.1021/Ic970680F |
0.368 |
|
| 1998 |
González-Blanco Ò, Branchadell V, Monteyne K, Ziegler T. Nature and Strength of Metal−Chalcogen Multiple Bonds in High Oxidation State Complexes Inorganic Chemistry. 37: 1744-1748. DOI: 10.1021/Ic970613L |
0.37 |
|
| 1998 |
Woo TK, Cavallo L, Ziegler T. Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 100: 307-313. DOI: 10.1007/S002140050391 |
0.559 |
|
| 1998 |
Schreckenbach G, Ziegler T. Density functional calculations of NMR chemical shifts and ESR g-tensors Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 71-82. DOI: 10.1007/S002140050306 |
0.38 |
|
| 1997 |
Chandrasekhar V, Chivers T, Parvez M, Vargas-Baca I, Ziegler T. 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. Inorganic Chemistry. 36: 4772-4777. PMID 11670155 DOI: 10.1021/Ic970230N |
0.337 |
|
| 1997 |
Woo TK, Margl PM, Ziegler T, Blöchl PE. Static andab InitioMolecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching Organometallics. 16: 3454-3468. DOI: 10.1021/Om970126D |
0.572 |
|
| 1997 |
Torrent M, Deng L, Duran M, Sola M, Ziegler T. Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins Organometallics. 16: 13-19. DOI: 10.1021/Om960783Q |
0.671 |
|
| 1997 |
Deng L, Ziegler T. Theoretical Study of the Oxidation of Alcohol to Aldehyde by d0Transition-Metal−Oxo Complexes: Combined Approach Based on Density Functional Theory and the Intrinsic Reaction Coordinate Method Organometallics. 16: 716-724. DOI: 10.1021/Om9606606 |
0.393 |
|
| 1997 |
Woo TK, Margl PM, Blöchl PE, Ziegler T. A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems: Application to Transition Metal Catalysis The Journal of Physical Chemistry B. 101: 7877-7880. DOI: 10.1021/Jp9717296 |
0.56 |
|
| 1997 |
Ruiz-Morales Y, Schreckenbach G, Ziegler T. Calculation of125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory The Journal of Physical Chemistry A. 101: 4121-4127. DOI: 10.1021/Jp970087J |
0.392 |
|
| 1997 |
and GS, Ziegler T. Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory Journal of Physical Chemistry A. 101: 3388-3399. DOI: 10.1021/Jp963060T |
0.377 |
|
| 1997 |
Deng L, Woo TK, Cavallo L, Margl PM, Ziegler T. The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study Journal of the American Chemical Society. 119: 6177-6186. DOI: 10.1021/Ja970226A |
0.559 |
|
| 1997 |
Han Y, Deng L, Ziegler T. A Density Functional Study of β-Hydride and Methyl Migratory Insertion in CpM(PH3)(CH2CH2)R+(M = Co, Rh, Ir; R = H, CH3) Journal of the American Chemical Society. 119: 5939-5945. DOI: 10.1021/Ja9700156 |
0.363 |
|
| 1997 |
Cowley AH, Decken A, Norman NC, Kruger C, Lutz F, Jacobsen H, Ziegler T. Electron density distribution in diphosphenes and the nature of the phosphorus-phosphorus double bond: Experimental and theoretical studies Journal of the American Chemical Society. 119: 3389-3390. DOI: 10.1021/Ja9627510 |
0.347 |
|
| 1997 |
Ehlers AW, Ruiz-Morales Y, Baerends EJ, Ziegler T. Dissociation Energies, Vibrational Frequencies, and13C 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 Inorganic Chemistry. 36: 5031-5036. DOI: 10.1021/Ic970223Z |
0.736 |
|
| 1997 |
Bérces A, Dickson RM, Fan L, Jacobsen H, Swerhone D, Ziegler T. An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements Computer Physics Communications. 100: 247-262. DOI: 10.1016/S0010-4655(96)00120-8 |
0.311 |
|
| 1997 |
Jacobsen H, Bérces A, Swerhone DP, Ziegler T. Analytic second derivatives of molecular energies: a density functional implementation Computer Physics Communications. 100: 263-276. DOI: 10.1016/S0010-4655(96)00119-1 |
0.369 |
|
| 1997 |
Schreckenbach G, Ziegler T. Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes International Journal of Quantum Chemistry. 61: 899-918. DOI: 10.1002/(Sici)1097-461X(1997)61:6<899::Aid-Qua3>3.0.Co;2-R |
0.419 |
|
| 1996 |
Chivers T, McGarvey B, Parvez M, Vargas-Baca I, Ziegler T. 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. Inorganic Chemistry. 35: 3839-3847. PMID 11666573 DOI: 10.1021/Ic960317T |
0.315 |
|
| 1996 |
Sandblom N, Ziegler T, Chivers T. A density functional study of the bonding in tertiary phosphine chalcogenides and related molecules Canadian Journal of Chemistry. 74: 2363-2371. DOI: 10.1139/V96-263 |
0.388 |
|
| 1996 |
Schreckenbach G, Ruiz‐Morales Y, Ziegler T. The calculation of77Se chemical shifts using gauge including atomic orbitals and density functional theory The Journal of Chemical Physics. 104: 8605-8612. DOI: 10.1063/1.471549 |
0.4 |
|
| 1996 |
Ruiz-Morales Y, Schreckenbach G, Ziegler T. Origin of the Hydridic1H NMR Chemical Shift in Low-Valent Transition-Metal Hydrides Organometallics. 15: 3920-3923. DOI: 10.1021/Om960218N |
0.39 |
|
| 1996 |
Deng L, Ziegler T. Density Functional Study of C−H and O−H Bond Activation by Transition Metal d0−Oxo Complexes: 1. Thermodynamic Considerations Organometallics. 15: 3011-3021. DOI: 10.1021/Om9600203 |
0.373 |
|
| 1996 |
Li J, Ziegler T. Periodic Trends and Ligand Effects in Transition Metal Dihydrogen Complexes: A Quasi-relativistic Density Functional Study Organometallics. 15: 3844-3849. DOI: 10.1021/Om950956W |
0.376 |
|
| 1996 |
and MS, Ziegler T. Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH3(O)CCo(CO)3 Organometallics. 15: 2611-2618. DOI: 10.1021/Om950881W |
0.373 |
|
| 1996 |
Bickelhaupt FM, Ziegler T, Schleyer PvR. CH3•Is Planar Due to H−H Steric Repulsion. Theoretical Study of MH3•and MH3Cl (M = C, Si, Ge, Sn) Organometallics. 15: 1477-1487. DOI: 10.1021/Om950560K |
0.65 |
|
| 1996 |
Ruiz-Morales Y, Schreckenbach aG, Ziegler T. Theoretical Study of 13C and 17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals The Journal of Physical Chemistry. 100: 3359-3367. DOI: 10.1021/Jp952007M |
0.42 |
|
| 1996 |
and RMD, Ziegler T. NMR Spin−Spin Coupling Constants from Density Functional Theory with Slater-Type Basis Functions The Journal of Physical Chemistry. 100: 5286-5290. DOI: 10.1021/Jp951930L |
0.389 |
|
| 1996 |
Woo TK, Margl PM, Lohrenz JCW, Blöchl PE, Ziegler T. Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation Journal of the American Chemical Society. 118: 13021-13030. DOI: 10.1021/Ja962525Q |
0.566 |
|
| 1996 |
Margl P, Ziegler T, Blöchl PE. Migratory CO Insertion and Aldehyde Formation in Carbonylation of Methane by the Rh(PH3)2Cl Catalyst. A Dynamical Density Functional Study Journal of the American Chemical Society. 118: 5412-5419. DOI: 10.1021/Ja954168+ |
0.409 |
|
| 1996 |
Jacobsen H, Ziegler T. Octacarbonyl diiron. A density functional study Journal of the American Chemical Society. 118: 4631-4635. DOI: 10.1021/Ja953509G |
0.367 |
|
| 1996 |
Jacobsen H, Ziegler T. 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+) Inorganic Chemistry. 35: 775-783. DOI: 10.1021/Ic941006Q |
0.396 |
|
| 1996 |
Bérces A, Ziegler T. Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes Topics in Current Chemistry. 182: 41-85. DOI: 10.1007/3-540-61132-0_2 |
0.377 |
|
| 1996 |
Schreckenbach G, Ziegler T. The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation International Journal of Quantum Chemistry. 60: 753-766. DOI: 10.1002/(Sici)1097-461X(1996)60:3<753::Aid-Qua4>3.0.Co;2-W |
0.387 |
|
| 1996 |
Dickson RM, Ziegler T. A density functional study of the electronic spectrum of permanganate International Journal of Quantum Chemistry. 58: 681-687. DOI: 10.1002/(Sici)1097-461X(1996)58:6<681::Aid-Qua10>3.0.Co;2-0 |
0.372 |
|
| 1995 |
Fan L, Harrison D, Deng L, Woo TK, Swerhone D, Ziegler T. 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 Canadian Journal of Chemistry. 73: 989-998. DOI: 10.1139/V95-122 |
0.621 |
|
| 1995 |
Ziegler T. 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 Canadian Journal of Chemistry. 73: 743-761. DOI: 10.1139/v95-095 |
0.304 |
|
| 1995 |
Bickelhaupt FM, Ziegler T. Oxidative Insertion as Frontside SN2 Substitution: A Theoretical Study of the Model Reaction System Pd + CH3Cl Organometallics. 14: 2288-2296. DOI: 10.1021/Om00005A030 |
0.572 |
|
| 1995 |
Fan L, Harrison D, Woo TK, Ziegler T. 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 Organometallics. 14: 2018-2026. DOI: 10.1021/Om00004A064 |
0.575 |
|
| 1995 |
Jacobsen H, Ziegler T. Trends in Structure and Bonding of Fischer Type Chromium Carbenes and Silylenes. A Density Functional Study Organometallics. 14: 224-230. DOI: 10.1021/Om00001A034 |
0.348 |
|
| 1995 |
Lohrenz JCW, Woo TK, Ziegler T. A Density Functional Study on the Origin of the Propagation Barrier in the Homogeneous Ethylene Polymerization with Kaminsky-Type Catalysts Journal of the American Chemical Society. 117: 12793-12800. DOI: 10.1021/Ja00156A017 |
0.579 |
|
| 1995 |
Berces A, Ziegler T. 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 The Journal of Physical Chemistry. 99: 11417-11423. DOI: 10.1021/J100029A019 |
0.353 |
|
| 1995 |
Deng L, Ziegler T. Combined Density Functional Theory and Intrinsic Reaction Coordinate Study on the Conrotatory Ring-Opening of Cyclobutene The Journal of Physical Chemistry. 99: 612-618. DOI: 10.1021/J100002A025 |
0.369 |
|
| 1995 |
Schreckenbach G, Ziegler T. Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory The Journal of Physical Chemistry. 99: 606-611. DOI: 10.1021/J100002A024 |
0.393 |
|
| 1995 |
Li J, Schreckenbach G, Ziegler T. 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) Inorganic Chemistry. 34: 3245-3252. DOI: 10.1021/Ic00116A017 |
0.332 |
|
| 1995 |
Wezenbeek EM, Baerends EJ, Ziegler T. Theoretical Study of the Relativistic Effects on the Bonds between HfCl3 and H and between ThCl3 and H Inorganic Chemistry. 34: 238-246. DOI: 10.1021/Ic00105A039 |
0.605 |
|
| 1995 |
Lohrenz JC, Woo TK, Fan L, Ziegler T. A density functional study on the insertion mechanism and chain termination in Kaminsky-type catalysts; comparison of frontside and backside attack Journal of Organometallic Chemistry. 497: 91-104. DOI: 10.1016/0022-328X(95)00110-C |
0.593 |
|
| 1995 |
Schreckenbach G, Ziegler T, Li J. The implementation of analytical energy gradients based on a quasi‐relativistic density functional method: The application to metal carbonyls International Journal of Quantum Chemistry. 56: 477-488. DOI: 10.1002/Qua.560560506 |
0.411 |
|
| 1994 |
Jacobsen H, Ziegler T, Chivers T, Vollmerhaus R. Sulfur bonding in cyclic P2S2N4 systems: a density functional comparison of 1,1,5,5-tetramethylbicyclo[3.3.0]-1,5-diphospha-3,7-dithia-2,4,6,8-tetrazocine with the 1,1,3,5,5-pentamethyl-1,5-diphospha-3,7-dithia-2,4,6,8-tetrazocine anion Canadian Journal of Chemistry. 72: 1582-1586. DOI: 10.1139/V94-197 |
0.383 |
|
| 1994 |
Ziegler T, Li J. Bond energies for cationic bare metal hydrides of the first transition series: a challenge to density functional theory Canadian Journal of Chemistry. 72: 783-789. DOI: 10.1139/V94-104 |
0.423 |
|
| 1994 |
Chandrasekhar V, Vargas-Baca I, Chivers T, Ziegler T. Experimental and theoretical investigations of 1,4,5,7 dithiadiazepines Phosphorus, Sulfur, and Silicon and the Related Elements. 93: 445-446. DOI: 10.1080/10426509408021896 |
0.334 |
|
| 1994 |
Woo TK, Fan L, Ziegler T. A Density Functional Study of Chain Growing and Chain Terminating Steps in Olefin Polymerization by Metallocene and Constrained Geometry Catalysts Organometallics. 13: 2252-2261. DOI: 10.1021/Om00018A019 |
0.566 |
|
| 1994 |
Woo TK, Fan L, Ziegler T. Density Functional Study of the Insertion Step in Olefin Polymerization by Metallocene and Constrained-Geometry Catalysts Organometallics. 13: 432-433. DOI: 10.1021/Om00014A012 |
0.585 |
|
| 1994 |
Deng L, Branchadell V, Ziegler T. 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 Journal of the American Chemical Society. 116: 10645-10656. DOI: 10.1021/Ja00102A034 |
0.323 |
|
| 1994 |
Jacobsen H, Ziegler T. Nonclassical double bonds in ethylene analogs: influence of Pauli repulsion on trans bending and .pi.-bond strength. A density functional study Journal of the American Chemical Society. 116: 3667-3679. DOI: 10.1021/Ja00088A001 |
0.344 |
|
| 1994 |
Jacobsen H, Schreckenbach G, Ziegler T. The Metal Carbon Double Bond in Fischer Carbenes: A Density Functional Study of the Importance of Nonlocal Density Corrections and Relativistic Effects The Journal of Physical Chemistry. 98: 11406-11410. DOI: 10.1021/J100095A024 |
0.37 |
|
| 1994 |
Li J, Schreckenbach G, Ziegler T. 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 The Journal of Physical Chemistry. 98: 4838-4841. DOI: 10.1021/J100069A011 |
0.365 |
|
| 1994 |
Berces A, Ziegler T, Fan L. Density functional study of the harmonic force fields of cyclopentadienyl anion, cyclopentadienyl lithium, and ferrocene The Journal of Physical Chemistry. 98: 1584-1595. DOI: 10.1021/J100057A010 |
0.316 |
|
| 1994 |
Woo TK, Ziegler T. A Simple Representation of Steric Bulk for Ligands by a Modified van der Waals Energy Expression Inorganic Chemistry. 33: 1857-1863. DOI: 10.1021/Ic00087A021 |
0.558 |
|
| 1994 |
Ziegler T, Folga E. A density functional study on σ-bond metathesis reactions of possible importance in dehydrogenative silane polymerization Journal of Organometallic Chemistry. 478: 57-65. DOI: 10.1016/0022-328X(94)88157-X |
0.341 |
|
| 1994 |
Deng L, Ziegler T. The determination of intrinsic reaction coordinates by density functional theory International Journal of Quantum Chemistry. 52: 731-765. DOI: 10.1002/Qua.560520406 |
0.427 |
|
| 1993 |
Jacobsen H, Kraatz H, Ziegler T, Boorman PM. Does OF2 Form Stable Transition Metal Complexes?. A Density Functional Investigation of the System (OC)5Cr/OF2 Zeitschrift FüR Naturforschung B. 48: 1348-1354. DOI: 10.1515/Znb-1993-1007 |
0.416 |
|
| 1993 |
Deng L, Ziegler T, Fan L. A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO The Journal of Chemical Physics. 99: 3823-3835. DOI: 10.1063/1.466129 |
0.402 |
|
| 1993 |
Kraatz H, Boorman PM, Hinman AS, Ziegler T, Collison D, Mabbs FE. Redox chemistry of trinuclear complexes possessing a hexathiolatomolybdate(IV) core: in situ syntheses, characterization and geometry optimization Journal of the Chemical Society-Dalton Transactions. 1665-1670. DOI: 10.1039/Dt9930001665 |
0.312 |
|
| 1993 |
Boorman PM, Kraatz H, Parvez M, Ziegler T. Synthesis, characterization and electronic structure of trinuclear complexes possessing a hexathiolatomolybdenum(IV) or hexaselenolatotungsten(IV) core Journal of the Chemical Society-Dalton Transactions. 433-439. DOI: 10.1039/Dt9930000433 |
0.33 |
|
| 1993 |
Ziegler T, Cavallo L, Berces A. Density functional study on the electronic and molecular structure of the hydroformylation catalyst HCo(CO)3 Organometallics. 12: 3586-3593. DOI: 10.1021/Om00033A034 |
0.34 |
|
| 1993 |
Woo T, Folga E, Ziegler T. Density functional study of acetylene metathesis catalyzed by high oxidation state molybdenum and tungsten carbyne complexes Organometallics. 12: 1289-1298. DOI: 10.1021/Om00028A052 |
0.578 |
|
| 1993 |
Kraatz HB, Jacobsen H, Ziegler T, Boorman PM. .pi.-Acidity of thioethers and selenoethers: truth or fiction? A comparative density functional study Organometallics. 12: 76-80. DOI: 10.1021/Om00025A016 |
0.384 |
|
| 1993 |
Ziegler T, Folga E, Berces A. A density functional study on the activation of hydrogen-hydrogen and hydrogen-carbon bonds by Cp2Sc-H and Cp2Sc-CH3 Journal of the American Chemical Society. 115: 636-646. DOI: 10.1021/Ja00055A037 |
0.342 |
|
| 1993 |
Lyne PD, Mingos DMP, Ziegler T, Downs AJ. Molecular orbital analysis of the intermediates and products generated by the photooxidation of iron pentacarbonyl Inorganic Chemistry. 32: 4785-4796. DOI: 10.1021/Ic00074A022 |
0.315 |
|
| 1993 |
Bérces A, Ziegler T. The harmonic force field of benzene calculated by local density functional theory Chemical Physics Letters. 203: 592-597. DOI: 10.1016/0009-2614(93)85316-G |
0.354 |
|
| 1992 |
Folga E, Ziegler T. A theoretical study on the activation of hydrogen–hydrogen and hydrogen–alkyl bonds by electron-poor early transition metals Canadian Journal of Chemistry. 70: 333-342. DOI: 10.1139/V92-047 |
0.406 |
|
| 1992 |
Ziegler T, Gutsev GL. A theoretical investigation on the molecular and electronic structure of the SFn compounds n=1–5 and their singly charged negative ions The Journal of Chemical Physics. 96: 7623-7632. DOI: 10.1063/1.462415 |
0.377 |
|
| 1992 |
Fan L, Ziegler T. Application of density functional theory to infrared absorption intensity calculations on main group molecules The Journal of Chemical Physics. 96: 9005-9012. DOI: 10.1063/1.462258 |
0.402 |
|
| 1992 |
Lyne PD, Mingos DMP, Ziegler T. A theoretical study of Te64+ and Te4S42+ Journal of the Chemical Society-Dalton Transactions. 2743-2747. DOI: 10.1039/Dt9920002743 |
0.364 |
|
| 1992 |
Fan L, Ziegler T. Nonlocal density functional theory as a practical tool in calculations on transition states and activation energies. Applications to elementary reaction steps in organic chemistry Journal of the American Chemical Society. 114: 10890-10897. DOI: 10.1021/Ja00053A027 |
0.38 |
|
| 1992 |
Jacobsen H, Kraatz HB, Ziegler T, Boorman PM. A new look at an old ligand: surprises with thioethers. A density functional study Journal of the American Chemical Society. 114: 7851-7860. DOI: 10.1021/Ja00046A034 |
0.369 |
|
| 1992 |
Fan L, Ziegler T. Application of density functional theory to infrared absorption intensity calculations on transition-metal carbonyls The Journal of Physical Chemistry. 96: 6937-6941. DOI: 10.1021/J100196A016 |
0.41 |
|
| 1991 |
Gutsev GL, Ziegler T. The structure of the CC1n− (n = 1–4) anions and electronic affinities of the corresponding neutrals Canadian Journal of Chemistry. 69: 993-999. DOI: 10.1139/V91-145 |
0.353 |
|
| 1991 |
Fan L, Ziegler T. Optimization of molecular structures by self‐consistent and nonlocal density‐functional theory The Journal of Chemical Physics. 95: 7401-7408. DOI: 10.1063/1.461366 |
0.37 |
|
| 1991 |
Fan L, Ziegler T. The influence of self‐consistency on nonlocal density functional calculations The Journal of Chemical Physics. 94: 6057-6063. DOI: 10.1063/1.460444 |
0.411 |
|
| 1991 |
Tschinke V, Ziegler T. Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations Theoretica Chimica Acta. 81: 65-78. DOI: 10.1007/Bf01113378 |
0.412 |
|
| 1990 |
Tschinke V, Ziegler T. 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 The Journal of Chemical Physics. 93: 8051-8060. DOI: 10.1063/1.459335 |
0.393 |
|
| 1990 |
Fan L, Ziegler T. The application of density functional theory to the optimization of transition state structures. I. Organic migration reactions The Journal of Chemical Physics. 92: 3645-3652. DOI: 10.1063/1.457820 |
0.411 |
|
| 1990 |
Versluis L, Ziegler T. Theoretical study on H2-induced acetaldehyde elimination from cobalt complex CH3(O)CCo(CO)3 Organometallics. 9: 2985-2992. DOI: 10.1021/Om00161A030 |
0.347 |
|
| 1990 |
Harrod JF, Ziegler T, Tschinke V. Theoretical study of Cp2Ti(H)(SiH3) and Cp2TiSiH2 and their possible role in the polymerization of primary organosilanes Organometallics. 9: 897-902. DOI: 10.1021/Om00118A002 |
0.309 |
|
| 1990 |
Versluis L, Ziegler T. Theoretical study on the insertion of formaldehyde into the cobalt-hydrogen bond Journal of the American Chemical Society. 112: 6763-6768. DOI: 10.1021/Ja00175A003 |
0.383 |
|
| 1990 |
Versluis L, Ziegler T, Fan L. A theoretical study on the insertion of ethylene into the cobalt-hydrogen bond Inorganic Chemistry. 29: 4530-4536. DOI: 10.1021/Ic00347A040 |
0.411 |
|
| 1989 |
Tschinke V, Ziegler T. On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems Canadian Journal of Chemistry. 67: 460-472. DOI: 10.1139/V89-073 |
0.383 |
|
| 1989 |
Ball JM, Boorman PM, Fait JF, Ziegler T. Synthesis, X-ray crystal structure, and electronic structure of a trinuclear WCu<inf>2</inf> cluster containing a hexathiolato tungsten(IV) core Journal of the Chemical Society, Chemical Communications. 722-723. DOI: 10.1039/C39890000722 |
0.327 |
|
| 1989 |
Chivers T, Dhathathreyan KS, Ziegler T. 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 Journal of the Chemical Society, Chemical Communications. 86-88. DOI: 10.1039/C39890000086 |
0.372 |
|
| 1989 |
Masters AP, Sorensen TS, Ziegler T. A theoretical study of ketene forming reactions involving halogen abstraction by metal carbonyl anions Organometallics. 8: 1088-1093. DOI: 10.1021/Om00106A033 |
0.32 |
|
| 1989 |
Ziegler T, Nagle JK, Snijders JG, Baerends EJ. Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects Journal of the American Chemical Society. 111: 5631-5635. DOI: 10.1021/Ja00197A020 |
0.642 |
|
| 1989 |
Versluis L, Ziegler T, Baerends EJ, Ravenek W. Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory Journal of the American Chemical Society. 111: 2018-2025. DOI: 10.1021/Ja00188A011 |
0.633 |
|
| 1989 |
Ziegler T, Tschinke V, Baerends EJ, Snijders JG, Ravenek W. Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach Journal of Physical Chemistry. 93: 3050-3056. DOI: 10.1021/J100345A036 |
0.665 |
|
| 1988 |
Versluis L, Ziegler T. The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration The Journal of Chemical Physics. 88: 322-328. DOI: 10.1063/1.454603 |
0.393 |
|
| 1988 |
Ziegler T, Cheng W, Baerends EJ, Ravenek W. 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 Inorganic Chemistry. 27: 3458-3464. DOI: 10.1021/Ic00293A007 |
0.61 |
|
| 1988 |
Ziegler T, Tschinke V, Versluis L, Baerends EJ, Ravenek W. 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 Polyhedron. 7: 1625-1637. DOI: 10.1016/S0277-5387(00)81788-X |
0.659 |
|
| 1988 |
Fan L, Versluis L, Ziegler T, Baerends EJ, Ravenek W. Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method International Journal of Quantum Chemistry. 34: 173-181. DOI: 10.1002/Qua.560340821 |
0.619 |
|
| 1987 |
Ziegler T, Tschinke V, Becke A. Theoretical study on the relative strengths of the metal-hydrogen and metal-methyl bonds in complexes of middle to late transition metals Journal of the American Chemical Society. 109: 1351-1358. DOI: 10.1021/Ja00239A011 |
0.31 |
|
| 1987 |
DeKock RL, Zee RDV, Ziegler T. Structure and fragmentation of Ag2H+ and Ag2CH3+ Inorganic Chemistry. 26: 563-567. DOI: 10.1021/Ic00251A015 |
0.343 |
|
| 1987 |
Ziegler T, Tschinke V, Becke A. 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 Polyhedron. 6: 685-693. DOI: 10.1016/S0277-5387(00)86876-X |
0.323 |
|
| 1985 |
Ziegler T. 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 Journal of the American Chemical Society. 107: 4453-4459. DOI: 10.1021/Ja00301A014 |
0.361 |
|
| 1985 |
Ziegler T. 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 Cheminform. 16. DOI: 10.1002/Chin.198545256 |
0.336 |
|
| 1984 |
Ziegler T. 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 Journal of the American Chemical Society. 106: 5901-5908. DOI: 10.1002/Chin.198501001 |
0.319 |
|
| 1983 |
Ziegler T. Theoretical study of the triple metal bond in d3-d3 binuclear complexes of chromium, molybdenum, tungsten by the Hartree-Fock-Slater transition state method Journal of the American Chemical Society. 105: 7543-7549. DOI: 10.1021/Ja00364A012 |
0.344 |
|
| 1982 |
Hitchcock AP, Hao N, Werstiuk NH, McGlinchey MJ, Ziegler T. Electronic structure of zirconium tetrahydroborate and hafnium tetrahydroborate studied by photoelectron spectroscopy and LCAO-HFS calculations Inorganic Chemistry. 21: 793-798. DOI: 10.1021/Ic00132A064 |
0.306 |
|
| 1982 |
Hitchcock AP, Hao N, Werstiuk NH, McGlinchey MJ, Ziegler T. Electronic structure of zirconium tetrahydroborate and hafnium tetrahydroborate studied by photoelectron spectroscopy and LCAO-HFS calculations Cheminform. 13. DOI: 10.1002/Chin.198217003 |
0.306 |
|
| 1981 |
Ziegler T, Snijders JG, Baerends EJ. Relativistic effects on bonding The Journal of Chemical Physics. 74: 1271-1285. DOI: 10.1063/1.441187 |
0.647 |
|
| 1980 |
Ziegler T, Snijders J, Baerends E. On the origin of relativistic bond contraction Chemical Physics Letters. 75: 1-4. DOI: 10.1016/0009-2614(80)80451-9 |
0.555 |
|
| 1979 |
Ziegler T, Rauk A. 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 Inorganic Chemistry. 18: 1755-1759. DOI: 10.1021/Ic50197A006 |
0.505 |
|
| 1979 |
Ziegler T, Rauk A. 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 Inorganic Chemistry. 18: 1558-1565. DOI: 10.1021/Ic50196A034 |
0.571 |
|
| 1977 |
Ziegler T, Rauk A. On the calculation of bonding energies by the Hartree Fock Slater method Theoretica Chimica Acta. 46: 1-10. DOI: 10.1007/Bf02401406 |
0.597 |
|
| 1977 |
Ziegler T, Rauk A. On the calculation of bonding energies by the Hartree Fock Slater method: I. The transition state method Theoretica Chimica Acta. 46: 1-10. DOI: 10.1007/Bf00551648 |
0.591 |
|
| 1977 |
Ziegler T, Rauk A, Baerends EJ. On the calculation of multiplet energies by the hartree-fock-slater method Theoretica Chimica Acta. 43: 261-271. DOI: 10.1007/Bf00551551 |
0.712 |
|
| 1976 |
Trsic M, Ziegler T, Laidlaw WG. Hartree-Fock-Slater functions as basis for one-electron perturbation calculations for molecules. I. Calculation of ground state electric dipole polarizabilities Chemical Physics. 15: 383-389. DOI: 10.1016/0301-0104(76)80068-7 |
0.344 |
|
| 1976 |
Ziegler T, Rauk A, Baerends EJ. The electronic structures of tetrahedral oxo-complexes. The nature of the "charge transfer" transitions Chemical Physics. 16: 209-217. DOI: 10.1016/0301-0104(76)80056-0 |
0.682 |
|
| 1974 |
Rauk A, Ziegler T, Ellis DE. The electronic structure of FeO42-, RuO4, RuO4-, RuO42- and OsO4 by the HFS-DVM method Theoretica Chimica Acta. 34: 49-59. DOI: 10.1007/Bf00553231 |
0.507 |
|
| 1974 |
Truax DR, Geer JA, Ziegler T. Non-empirical INDO-MO calculations on some vanadium(IV) halides Theoretica Chimica Acta. 33: 299-306. DOI: 10.1007/Bf00551157 |
0.352 |
|
| 1973 |
Truax DR, Geer JA, Ziegler T. INDO‐MO calculation of the titanium halides Journal of Chemical Physics. 59: 6662-6666. DOI: 10.1063/1.1680049 |
0.331 |
|
| Show low-probability matches. |
