Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 38, 1979 - Issue 6
Submit an article Journal homepage
88
Views
319
CrossRef citations to date
0
Altmetric
Original Articles

A perturbation theory approach to relativistic calculations

II. Molecules

J.G. Snijders Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands
,
E.J. Baerends Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands
&
P. Ros Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands
Pages 1909-1929 | Received 29 Jan 1979, Published online: 23 Aug 2006

Citations (319)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (5)

Junhong Du, Yafei Luo, Xiaohua Xie, Wuhong Hu & Wei Shen. (2016) Tuning the electronic and photophysical properties of platinum(II) complexes through ancillary ligand modification: a theoretical study. Molecular Simulation 42:12, pages 1035-1041.
Read now
A. Vargas & A. Baiker. (2006) Towards the engineering of enantioselective properties of supported platinum catalysts. Molecular Simulation 32:15, pages 1241-1247.
Read now
F. Mark, C. Marian & W.H.E. Schwarz. (1984) Relativistic and perturbational calculations of fine structure splittings in F2 and F2 + . Molecular Physics 53:3, pages 535-556.
Read now
J.M. Dyke, N. Jonathan & A. Morris. (1982) Recent Progress in the Study of Transient Species with Vacuum Ultraviolet Photoelectron Spectroscopy. International Reviews in Physical Chemistry 2:1, pages 3-42.
Read now
N.C. Pyper & P. Marketos. (1981) First order perturbation treatments for relativistic pseudopotentials and corrections to the Hartree-Fock method. Molecular Physics 42:5, pages 1073-1103.
Read now

Articles from other publishers (314)

Chongping Song, Lin An, Qinggao Wang, Houyu Zhang & Guoqiang Li. (2023) Unraveling the Marked Differences of the Excited-State Properties of Arylgold(III) Complexes with C ∧ N ∧ C Tridentate Ligands . Inorganic Chemistry.
Crossref
Jiaqi Li, Tian Tian, Dongxue Guo, Tingyu Li, Mingfan Zhang & Houyu Zhang. (2023) Importance of spin-triplet excited-state character in the reverse intersystem crossing process of spiro-based TADF emitters. Journal of Materials Chemistry C 11:18, pages 6119-6129.
Crossref
Yang Liu, Qing-qing Pan, Feng-wei Gao, Ying-chen Duan, Shui-xing Wu, Yu-he Kan & Zhong-min Su. (2023) Theoretical study on the structure and properties of Au⋯Au interlocking gold( i ) thiolate[2]catenanes . New Journal of Chemistry 47:7, pages 3321-3327.
Crossref
Jiaqi Li, Fei Zhao, Yanan Chen, Mingfan Zhang, Tingyu Li & Houyu Zhang. (2021) Color tuning of di-boron derived TADF emitters: molecular design and property prediction. Journal of Materials Chemistry C 9:42, pages 15309-15320.
Crossref
Jacques K. Desmarais, Alessandro Erba, Jean-Pierre Flament & Bernard Kirtman. (2021) Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation. Journal of Chemical Theory and Computation 17:8, pages 4697-4711.
Crossref
Guangfu Li, Tianzhi Yang, Kuizhan Shao, Ying Gao, Guogang Shan, Zhongmin Su, Xinlong Wang & Dongxia Zhu. (2021) Understanding Mechanochromic Luminescence on Account of Molecular Level Based on Phosphorescent Iridium(III) Complex Isomers. Inorganic Chemistry 60:6, pages 3741-3748.
Crossref
Guo-Jun Kang, Hai-Yan Cheng, Ke Li, Jin-Feng Ma & Xue-Feng Ren. (2020) Effect of diphenylamine substitution on color tuning and charge transfer of a series of Pt(Ⅱ) complexes for red emitters: A Theoretical study. Chemical Physics Letters 740, pages 137077.
Crossref
Chongping Song, Jiaqi Li, Zhixiang Wang, Yanan Chen, Fei Zhao, Ping Li & Houyu Zhang. (2019) Towards deep‐blue phosphorescence: molecular design and property prediction of iridium complexes with pyridinylphosphinate ancillary ligand. Applied Organometallic Chemistry 33:11.
Crossref
Chongping Song, Yanan Chen, Jiaqi Li, Fei Zhao & Houyu Zhang. (2019) Unraveling the marked differences of the phosphorescence efficiencies of blue-emitting iridium complexes with isomerized phenyltriazole ligands. Inorganic Chemistry Frontiers 6:10, pages 2776-2787.
Crossref
Ancong Zhao, Wanlin Cai, Xi Yan, Huize Zhang, Jian Wang & Wei Shen. (2020) Theoretical insights into the effect of ligands on platinum(II) complexes with a bidentate bis(o-carborane) ligand structure†. Photochemical & Photobiological Sciences 18:10, pages 2421-2429.
Crossref
Zhixiang Wu, Tao Xie, Yafei Luo, Wei Zhuo, Jinke Gu, Xiao Yan, Xin Sun, Ke Zuo, Xingyu Liu, Ya Gan, Li Liang, Gang He, Wei Liu, Xiaojun Gou, Dianyong Tang, Hubing Shi & Jianping Hu. (2019) Theoretical insight into the photodeactivation pathway of the tetradentate Pt (II) complex with different inductive substituents. Applied Organometallic Chemistry 33:7.
Crossref
Abdul Majid, Alia Jabeen, Salah Ud-Din Khan & Sajjad Haider. (2019) Optical Properties of Titania–Zirconia Clusters: a TD-DFT Study. Journal of Cluster Science 30:3, pages 707-713.
Crossref
Yuanqing Lei, Hao Guo, Jian Wang & Ran Jia. (2019) Regulating vibrational modes to improve quantum efficiency: insights from theoretical calculations on iridium( iii ) complexes bearing tridentate NCN and NNC chelates . Dalton Transactions 48:15, pages 5064-5071.
Crossref
Yuhang Yao, Hao-Yan Yin, Yingying Ning, Jian Wang, Yin-Shan Meng, Xinyue Huang, Wenkai Zhang, Lei Kang & Jun-Long Zhang. (2018) Strong Fluorescent Lanthanide Salen Complexes: Photophysical Properties, Excited-State Dynamics, and Bioimaging. Inorganic Chemistry 58:3, pages 1806-1814.
Crossref
Chongping Song, Jia Tang, Jiaqi Li, Zhixiang Wang, Ping Li & Houyu Zhang. (2018) Quantum-Chemical Insights into the Phosphorescence Efficiencies of Blue-Emitting Platinum Complexes with Phenylene-Bridged Pincer Ligands. Inorganic Chemistry 57:19, pages 12174-12186.
Crossref
Yafei Luo, Chunping Fu, Zhongzhu Chen, Jianping Hu, Zhigang Xu & Dianyong Tang. (2018) Influence of restricted rotation of small-sized substituent on phosphorescence efficiency for Pt(II) complexes: A theoretical investigation. Organic Electronics 61, pages 25-34.
Crossref
Yafei Luo, Wuhong Hu & Wei Shen. (2018) Unveiling the Dual Emission Photo‐Deactivation Mechanism of a Neutral Heteroleptic Iridium (III) Complex. ChemPhysChem 19:17, pages 2200-2207.
Crossref
Christina Poggel & Gernot Frenking. (2018) Relativistic Effects on Donor–Acceptor Interactions in Coinage Metal Carbonyl Complexes [TM(CO) n ] + (TM=Cu, Ag, Au; n =1, 2) . Chemistry – A European Journal 24:45, pages 11675-11682.
Crossref
Ke Zuo, Yafei Luo, Xin Sun, Wei Shen, Dianyong Tang & Jianping Hu. (2018) A potential strategy used for controlling the phosphorescence quantum yield of cyclometalated (CˆC*) platinum(II) NHC complexes: The theoretical insight. Organic Electronics 57, pages 367-376.
Crossref
Ke Zuo, Yafei Luo, Xin Sun, Wei Shen, Dianyong Tang & Jianping Hu. (2018) Theoretical insight into the photodeactivation pathway of the tetradentate Pt(II) complex: The π-conjugation effect. Applied Organometallic Chemistry 32:4, pages e4220.
Crossref
Wenqian Li, Xi Yan, Huize Zhang, Rongxing He, Ming Li & Wei Shen. (2018) Revealing the Unique Properties of Platinum(II) Complexes with Bidentate Bis( o ‐carborane) Ligands . European Journal of Inorganic Chemistry 2018:1, pages 99-108.
Crossref
Wenqian Li, Jian Wang, Xi Yan, Huize Zhang & Wei Shen. (2018) Electronic structures and photophysical properties of phosphorescent platinum (II) complexes with tridentate C^N*N cyclometalated ligands. Applied Organometallic Chemistry 32:1, pages e3929.
Crossref
Lisheng Zhang, Huifang Li, Qingyun Liu, Min Ye, Lvyin Zheng, Xiaolin Fan & Wanzhen Liang. (2017) Theoretical studies on the switching behavior of dithienylethene-containing platinum(II) complexes. Journal of Organometallic Chemistry 846, pages 230-235.
Crossref
Xin Wang, Fu-Quan Bai, Yingtao Liu, Yu Wang, Hong-Xing Zhang & Zhenyang Lin. (2017) A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy. Journal of Chemical Information and Modeling 57:5, pages 1089-1100.
Crossref
Xin Wang, Songyan Feng, Xiaolin Wang, Chunzhang Wang, Li Wang & Jinglai Zhang. (2017) Theoretical insights into the phosphorescent process of a series of 2-(2-trifluoromethyl) pyrimidine-pyridine based heteroleptic iridium(III) compounds: The influence of the ancillary ligand. Computational and Theoretical Chemistry 1105, pages 69-76.
Crossref
Fengying Zhang, Yanyan Xu, Wenting Zhang, Wei Shen, Ming Li & Rongxing He. (2017) Theoretical Studies of Photodeactivation Pathways of NHC–Chelate Pt(II) Compounds with Different Numbers of Triarylboron Units: Radiative and Nonradiative Decay Processes. The Journal of Physical Chemistry A 121:3, pages 690-698.
Crossref
Qing Zhang, Xin Wang, Yue Zhang, Li Wang, Junfeng Li & Jinglai Zhang. (2016) Insight into the Phosphorescent Process of Cyclometalated Ir(III) Complexes: Combination of the Substituents on Primary and Ancillary Ligands Controls the Emission Rule and Quantum Yield. The Journal of Physical Chemistry C 120:48, pages 27523-27532.
Crossref
Ying Gao, Tan Su, Yong Wu, Yun Geng, Min Zhang & Zhong-Min Su. (2016) Triptycences as thermally activated delayed fluorescence materials: Effect of π-conjugation length and donors. Chemical Physics Letters 666, pages 7-12.
Crossref
Yafei Luo, Yanyan Xu, Wenting Zhang, Wenqian Li, Ming Li, Rongxing He & Wei Shen. (2016) Theoretical Insights into the Phosphorescence Quantum Yields of Cyclometalated (C ∧ C*) Platinum(II) NHC Complexes: π-Conjugation Controls the Radiative and Nonradiative Decay Processes . The Journal of Physical Chemistry C 120:6, pages 3462-3471.
Crossref
Yafei Luo, Zhongzhu Chen, Jin Zhang, Ying Tang, Zhigang Xu & Dianyong Tang. (2016) A cyclometalated (C^C*) platinum( ii ) NHC complex decorated via different carboranes to tune the photodeactivation mechanism: a theoretical investigation . RSC Advances 6:114, pages 113513-113521.
Crossref
Yafei Luo, Yanyan Xu, Wenting Zhang, Ming Li, Rongxing He & Wei Shen. (2016) Exploring the Photodeactivation Pathways of Pt[O^N^C^N] Complexes: A Theoretical Perspective. ChemPhysChem 17:1, pages 69-77.
Crossref
Balazs Pinter, Kyle T. Smith, Masahiro Kamitani, Eva M. Zolnhofer, Ba L. Tran, Skye Fortier, Maren Pink, Gang Wu, Brian C. Manor, Karsten Meyer, Mu-Hyun Baik & Daniel J. Mindiola. (2015) Cyclo-P 3 Complexes of Vanadium: Redox Properties and Origin of the 31 P NMR Chemical Shift . Journal of the American Chemical Society 137:48, pages 15247-15261.
Crossref
B.J. Powell. (2015) Theories of phosphorescence in organo-transition metal complexes – From relativistic effects to simple models and design principles for organic light-emitting diodes. Coordination Chemistry Reviews 295, pages 46-79.
Crossref
D. Michael P. Mingos. (2015) A theoretical analysis of ambivalent and ambiphilic Lewis acid/bases with symmetry signatures. Coordination Chemistry Reviews 293-294, pages 2-18.
Crossref
Wen-Xin Ji, Wei Xu, W. H. Eugen Schwarz & Shu-Guang Wang. (2015) Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity. Journal of Computational Chemistry 36:7, pages 449-458.
Crossref
Harry Ramanantoanina, Mohammed Sahnoun, Andrea Barbiero, Marilena Ferbinteanu & Fanica Cimpoesu. (2015) Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory. Physical Chemistry Chemical Physics 17:28, pages 18547-18557.
Crossref
Yong Wu, Guo-Gang Shan, Hai-Bin Li, Shui-Xing Wu, Xin-Yao Ren, Yun Geng & Zhong-Min Su. (2015) Theoretical study and design of multifunctional phosphorescent platinum( ii ) complexes containing triarylboron moieties for efficient OLED emitters . Physical Chemistry Chemical Physics 17:4, pages 2438-2446.
Crossref
Enrico Ronca, Filippo De Angelis & Simona Fantacci. (2014) Time-Dependent Density Functional Theory Modeling of Spin–Orbit Coupling in Ruthenium and Osmium Solar Cell Sensitizers. The Journal of Physical Chemistry C 118:30, pages 17067-17078.
Crossref
Elaheh Khozeimeh Sarbisheh, Jennifer C. Green & Jens Müller. (2014) Isomerization of an Enantiomerically Pure Phosphorus-Bridged [1]Ferrocenophane. Organometallics 33:13, pages 3508-3513.
Crossref
Bidraha Bagh, Saeid Sadeh, Jennifer C. Green & Jens Müller. (2014) Indium‐Bridged [1]Ferrocenophanes. Chemistry – A European Journal 20:8, pages 2318-2327.
Crossref
Elise Yu-Tzu Li, Tzung-Ying Jiang, Yun Chi & Pi-Tai Chou. (2014) Semi-quantitative assessment of the intersystem crossing rate: an extension of the El-Sayed rule to the emissive transition metal complexes. Phys. Chem. Chem. Phys. 16:47, pages 26184-26192.
Crossref
Athanassios C. Tsipis & Ioannis N. Karapetsas. (2014) Accurate prediction of 195 Pt NMR chemical shifts for a series of Pt( ii ) and Pt( iv ) antitumor agents by a non-relativistic DFT computational protocol . Dalton Trans. 43:14, pages 5409-5426.
Crossref
Dongxu Tian, Wei Zheng, Suzheng Ren & Ce Hao. (2013) A relativistic DFT study on the structure and property of M(M=Ba, Sr) @ C74 (D3h). Computational and Theoretical Chemistry 1020, pages 57-62.
Crossref
Stefan Wiese, Mae Joanne B. Aguila, Elzbieta Kogut & Timothy H. Warren. (2013) β-Diketiminato Nickel Imides in Catalytic Nitrene Transfer to Isocyanides. Organometallics 32:8, pages 2300-2308.
Crossref
Lijuan Zhao, Hua Xie, Zhiling Liu, Jie Wang, Xiaopeng Xing & Zichao Tang. (2013) Structure and Bonding in MPb 5 – (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy . The Journal of Physical Chemistry A 117:11, pages 2325-2332.
Crossref
Zygmunt Flisak & Akinobu Shiga. (2012) Counter anion binding in the phenoxyimine, salan and metallocene olefin polymerization catalysts activated with perfluorophenylborate. Journal of Organometallic Chemistry 718, pages 124-130.
Crossref
Bidraha Bagh, Gabriele Schatte, Jennifer C. Green & Jens Müller. (2012) Understanding the Reactivity of Strained Sandwich Compounds with Aluminum or Gallium in Bridging Positions: Experiments and DFT Calculations. Journal of the American Chemical Society 134:18, pages 7924-7936.
Crossref
Piotr Pietrzyk, Monika Srebro, Mariusz Radoń, Zbigniew Sojka & Artur Michalak. (2011) Spin Ground State and Magnetic Properties of Cobalt(II): Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes. The Journal of Physical Chemistry A 115:11, pages 2316-2324.
Crossref
Hazel A. Sparkes, Tobias Krämer, Simon K. Brayshaw, Jennifer C. Green, Andrew S. Weller & Judith A. K. Howard. (2011) Experimental charge density study into C–C σ-interactions in a Binor-S rhodium complex. Dalton Transactions 40:40, pages 10708.
Crossref
Yong Wu, Shui-Xing Wu, Hai-Bin Li, Yun Geng & Zhong-Min Su. (2011) Forward molecular design for highly efficient OLED emitters: A theoretical analysis of photophysical properties of platinum(ii) complexes with N-heterocyclic carbene ligands. Dalton Transactions 40:17, pages 4480.
Crossref
Hristina R. Zhekova, Michael Seth & Tom Ziegler. (2010) 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 114:21, pages 6308-6321.
Crossref
Mariusz P. Mitoraj & Artur Michalak. (2009) Theoretical description of bonding in cis-W(CO)4(piperidine)2 and its dimer. Journal of Molecular Modeling 16:2, pages 337-342.
Crossref
John T. Tsalavoutis & Michael P. Sigalas. (2010) Density functional investigation and bonding analysis of pentacoordinated iron complexes with mixed cyano and carbonyl ligands. Journal of Computational Chemistry, pages NA-NA.
Crossref
Jorge J. Carbó, Noelia Martínez‐Espada, Miguel Mena, Marta E. G. Mosquera, Josep‐M. Poblet & Carlos Yélamos. (2009) Lewis Base Behavior of Bridging Nitrido Ligands of Titanium Polynuclear Complexes. Chemistry – A European Journal 15:43, pages 11619-11631.
Crossref
Monika Srebro & Mariusz Mitoraj. (2009) Role of Ancillary Ligands in a Description of Copper(I)−Bis(trimethylsilyl)acetylene bonding. A Theoretical Study. Organometallics 28:13, pages 3650-3655.
Crossref
Monika Srebro, Mariusz Mitoraj & Artur Michalak. (2009) Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis. Canadian Journal of Chemistry 87:7, pages 1039-1054.
Crossref
Simone Tomasi, Abbas Razavi & Tom Ziegler. (2009) Stereoregularity, Regioselectivity, and Dormancy in Polymerizations Catalyzed by C 1 -Symmetric Fluorenyl-Based Metallocenes. A Theoretical Study Based on Density Functional Theory . Organometallics 28:8, pages 2609-2618.
Crossref
Tebikie Wondimagegn, Dongqi Wang, Abbas Razavi & Tom Ziegler. (2009) In Silico Design of C 1 - and C s -Symmetric Fluorenyl-Based Metallocene Catalysts for the Synthesis of High-Molecular-Weight Polymers from Ethylene/Propylene Copolymerization . Organometallics 28:5, pages 1383-1390.
Crossref
Tebikie Wondimagegn, Dongqi Wang, Abbas Razavi & Tom Ziegler. (2008) Computational Design of C 2 -Symmetric Metallocene-Based Catalysts for the Synthesis of High Molecular Weight Polymers from Ethylene/Propylene Copolymerization . Organometallics 27:24, pages 6434-6439.
Crossref
Vladimiros A. Nikolakis, John T. Tsalavoutis, Marios Stylianou, Evgenios Evgeniou, Tamas Jakusch, Artem Melman, Michael P. Sigalas, Tamas Kiss, Anastasios D. Keramidas & Themistoklis A. Kabanos. (2008) Vanadium(V) Compounds with the Bis-(hydroxylamino)-1,3,5-triazine Ligand, H 2 bihyat: Synthetic, Structural, and Physical Studies of [V 2 V O 3 (bihyat) 2 ] and of the Enhanced Hydrolytic Stability Species cis -[V V O 2 (bihyat)] − . Inorganic Chemistry 47:24, pages 11698-11710.
Crossref
Olga Lyubimova, Olga V. Sizova, Christoph Loschen & Gernot Frenking. (2008) The nature of the metal–nitric oxide bond in the [M(CN)5(NO)]q (M=Cr, Mn, Fe, Ru, Os, and Co) and trans-[Ru(NH3)4L(NO)]q (L=pyrazine, pyridine, N2, H2O, Cl−, CN−, ) complexes: A bond-energy decomposition analysis. Journal of Molecular Structure: THEOCHEM 865:1-3, pages 28-35.
Crossref
Dongqi Wang, Simone Tomasi, Abbas Razavi & Tom Ziegler. (2008) Why Do C 1 -Symmetric ansa -Zirconocene Catalysts Produce Lower Molecular Weight Polymers for Ethylene/Propylene Copolymerization than for Ethylene/Propylene Homopolymerization? . Organometallics 27:12, pages 2861-2867.
Crossref
. (2008) Zn(II)-catalyzed Rearrangement of Epoxides Using an Ionic Liquid. Bulletin of the Korean Chemical Society 29:3, pages 682-684.
Crossref
Simone Tomasi & Tom Ziegler. 2008. Computational Modeling for Homogeneous and Enzymatic Catalysis. Computational Modeling for Homogeneous and Enzymatic Catalysis 181 213 .
Nuno A. G. Bandeira, Clémence Corminboeuf & Maria José Calhorda. (2007) Can five-membered Te2N2S rings be considered aromatic?. Structural Chemistry 18:6, pages 841-847.
Crossref
Rosalie K. Hocking, Robert J. Deeth & Trevor W. Hambley. (2007) DFT Study of the Systematic Variations in Metal−Ligand Bond Lengths of Coordination Complexes:  the Crucial Role of the Condensed Phase. Inorganic Chemistry 46:20, pages 8238-8244.
Crossref
C. M. Nagaraja, Pattiyil Parameswaran, Eluvathingal D. Jemmis & Balaji R. Jagirdar. (2007) Heterolytic Activation of H−X (X = H, Si, B, and C) Bonds:  An Experimental and Theoretical Investigation. Journal of the American Chemical Society 129:17, pages 5587-5596.
Crossref
Simone Tomasi, Horst Weiss & Tom Ziegler. (2007) Termination and Transfer Reactions in the Group Transfer Polymerizations of Acrylates Catalyzed by Mononuclear Early d-Block and f-Block Metallocenes:  A DFT Study. Organometallics 26:9, pages 2157-2166.
Crossref
Marc A. Bach, Pattiyil Parameswaran, Eluvathingal D. Jemmis & Uwe Rosenthal. (2007) Bimetallic Complexes of Metallacyclopentynes:  cis versus trans and Planarity versus Nonplanarity . Organometallics 26:9, pages 2149-2156.
Crossref
Simone Tomasi, Abbas Razavi & Tom Ziegler. (2007) Density Functional Theory Investigation into the Stereocontrol of the Syndiospecific Polymerization of Propylene Catalyzed by C s -Symmetric Zirconocenes . Organometallics 26:8, pages 2024-2036.
Crossref
Brett M. Still, P. G. Anil Kumar, Janice R. Aldrich-Wright & William S. Price. (2007) 195Pt NMR—theory and application. Chem. Soc. Rev. 36:4, pages 665-686.
Crossref
Alicja Haras, Grant D. W. Anderson, Artur Michalak, Bernhard Rieger & Tom Ziegler. (2006) Computational Insight into Catalytic Control of Poly(ethylene−methyl acrylate) Topology. Organometallics 25:19, pages 4491-4497.
Crossref
Sutapa Ghosh, G. Krishna Chaitanya, K. Bhanuprakash, Md. K. Nazeeruddin, M. Grätzel & P. Yella Reddy. (2006) Electronic Structures and Absorption Spectra of Linkage Isomers of Trithiocyanato (4,4‘,4‘ ‘-Tricarboxy-2,2‘:6,2‘ ‘-terpyridine) Ruthenium(II) Complexes:  A DFT Study. Inorganic Chemistry 45:19, pages 7600-7611.
Crossref
Grigory A. Shamov & Georg Schreckenbach. (2006) Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands. The Journal of Physical Chemistry A 110:30, pages 9486-9499.
Crossref
Fabienne Bessac & Gernot Frenking. (2006) Chemical Bonding in Phosphane and Amine Complexes of Main Group Elements and Transition Metals. Inorganic Chemistry 45:17, pages 6956-6964.
Crossref
Ruaraidh D. McIntosh, David Ellis, Barry T. Giles, Stuart A. Macgregor, Georgina M. Rosair & Alan J. Welch. (2006) Mapping the pathway of heteroborane isomerisation: Two parallel “1,2→1,7” isomerisations of a crowded molybdacarborane and the isolation of isomerisation intermediates. Inorganica Chimica Acta 359:11, pages 3745-3753.
Crossref
Simone Tomasi, Horst Weiss & Tom Ziegler. (2006) Group Transfer Polymerizations of Acrylates Catalyzed by Mononuclear Early d-Block and f-Block Metallocenes:  A DFT Study. Organometallics 25:15, pages 3619-3630.
Crossref
Norberto Bonalumi, Angelo Vargas, Davide Ferri & Alfons Baiker. (2006) Theoretical and Spectroscopic Study of the Effect of Ring Substitution on the Adsorption of Anisole on Platinum. The Journal of Physical Chemistry B 110:20, pages 9956-9965.
Crossref
Xian-Yang Chen, Yi-Xin Zhao & Shu-Guang Wang. (2006) Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO 2 . The Journal of Physical Chemistry A 110:10, pages 3552-3558.
Crossref
Simon Diezi, Davide Ferri, Angelo Vargas, Tamas Mallat & Alfons Baiker. (2006) The Origin of Chemo- and Enantioselectivity in the Hydrogenation of Diketones on Platinum. Journal of the American Chemical Society 128:12, pages 4048-4057.
Crossref
Alicja Haras, Artur Michalak, Bernhard Rieger & Tom Ziegler. (2006) Comparative Study on Catalytic Systems for the Alternating and Nonalternating CO/Ethene Copolymerization. Organometallics 25:4, pages 946-953.
Crossref
Clémence Corminboeuf. (2006) Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds: How does the pseudopotential approximation perform?. Chemical Physics Letters 418:4-6, pages 437-441.
Crossref
Yosra M. Badiei & Timothy H. Warren. (2005) Electronic structure and electrophilic reactivity of discrete copper diphenylcarbenes. Journal of Organometallic Chemistry 690:24-25, pages 5989-6000.
Crossref
Jong-Dae Lee, Jaejung Ko, Minserk Cheong & Sang Ook Kang. (2005) Syntheses and Crystal Structures of Intramolecularly Stabilized Organo Aluminum, Gallium, and Indium Compounds Containing the C,P -Chelating o -Carboranylphosphino Ligand [ o -C 2 B 10 H 10 (CH 2 PMe 2 )- C,P ] - (Cab C,P ). X-ray Structure of Pentacoordinated Group 13 Metal Complexes (Cab C,P ) 2 MX (M = Ga, In; X = Cl) . Organometallics 24:24, pages 5845-5852.
Crossref
Miklos J. Szabo, Natasha M. Galea, Artur Michalak, Sheng-Yong Yang, Laurent F. Groux, Warren E. Piers & Tom Ziegler. (2005) 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 127:42, pages 14692-14703.
Crossref
Iordan H. Hristov, Roger L. DeKock, Grant D. W. Anderson, Inigo Göttker-Schnetmann, Stefan Mecking & Tom Ziegler. (2005) 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 44:22, pages 7806-7818.
Crossref
Mariusz Mitoraj & Artur Michalak. (2005) DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes. Journal of Molecular Modeling 11:4-5, pages 341-350.
Crossref
Andrea Szabó, Attila Kovács & Gernot Frenking. (2005) Theoretical Studies of Inorganic Compounds. 34 1) Energy Decomposition Analysis of E–E Bonding in Planar and Perpendicular X 2 E−EX 2 (E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I) . Zeitschrift für anorganische und allgemeine Chemie 631:10, pages 1803-1809.
Crossref
Minserk Cheong & Tom Ziegler. (2005) Density Functional Study of the Oxidative Addition Step in the Carbonylation of Methanol Catalyzed by [M(CO) 2 I 2 ] - (M = Rh, Ir) . Organometallics 24:13, pages 3053-3058.
Crossref
Young-Joo Lee, Jong-Dae Lee, Hee-Jun Jeong, Ki-Chul Son, Jaejung Ko, Minserk Cheong & Sang Ook Kang. (2005) Sterically Protected Titanium (Aminoethyl)dicarbollides:  Synthesis of Novel Constrained-Geometry Complexes Showing an Unusual Cage B , N-Cyclization . Organometallics 24:12, pages 3008-3019.
Crossref
Roger L. DeKock, Iordan H. Hristov, Grant D. W. Anderson, Inigo Göttker-Schnetmann, Stefan Mecking & Tom Ziegler. (2005) 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 24:11, pages 2679-2687.
Crossref
Miklos J. Szabo, Natasha M. Galea, Artur Michalak, Sheng-Yong Yang, Laurent F. Groux, Warren E. Piers & Tom Ziegler. (2005) Copolymerization of Ethylene with Polar Monomers by Anionic Substitution. Theoretical Study Based on Acrylonitrile and the Brookhart Diimine Catalyst. Organometallics 24:9, pages 2147-2156.
Crossref
Kalathingal T. Giju, Frank De Proft & Paul Geerlings. (2005) Comprehensive Study of Density Functional Theory Based Properties for Group 14 Atoms and Functional Groups, −XY 3 (X = C, Si, Ge, Sn, Pb, Element 114; Y = CH 3 , H, F, Cl, Br, I, At) . The Journal of Physical Chemistry A 109:12, pages 2925-2936.
Crossref
Changtong Hao, Jennifer D. Kaspar, Catherine E. Check, Kim C. Lobring, Thomas M. Gilbert & Lee S. Sunderlin. (2005) Effect of Substituents on the Strength of A−Cl - (A = Si, Ge, and Sn) Bonds in Hypervalent Systems:  ACl 5 - , ACl 4 F - , and A(CH 3 ) 3 Cl 2 - . The Journal of Physical Chemistry A 109:9, pages 2026-2034.
Crossref
Wei Guan, Likai Yan, Zhongmin Su, Shuxia Liu, Min Zhang & Xiaohong Wang. (2004) Electronic Properties and Stability of Dititanium IV Substituted α-Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT . Inorganic Chemistry 44:1, pages 100-107.
Crossref
Miklos J. Szabo, Richard F. Jordan, Artur Michalak, Warren E. Piers, Thomas Weiss, Sheng-Yong Yang & Tom Ziegler. (2004) 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 23:23, pages 5565-5572.
Crossref
Emma L. Sceats, Joshua S. Figueroa, Christopher C. Cummins, Nikolaus M. Loening, Patrick Van der Wel & Robert G. Griffin. (2004) Complexes obtained by electrophilic attack on a dinitrogen-derived terminal molybdenum nitride: electronic structure analysis by solid state CP/MAS 15N NMR in combination with DFT calculations. Polyhedron 23:17, pages 2751-2768.
Crossref
Xuliang Dai & Timothy H. Warren. (2004) Discrete Bridging and Terminal Copper Carbenes in Copper-Catalyzed Cyclopropanation. Journal of the American Chemical Society 126:32, pages 10085-10094.
Crossref
Denes Nemcsok, Karin Wichmann & Gernot Frenking. (2004) The Significance of π Interactions in Group 11 Complexes with N-Heterocyclic Carbenes. Organometallics 23:15, pages 3640-3646.
Crossref
Krishna K. Pandey, Matthias Lein & Gernot Frenking. (2004) Where Are the Hydrogen Atoms in [(η 5 -C 5 H 5 )(PH 3 ) 2 W(H 2 SiMe 2 )] + ? A Theoretical Study . Organometallics 23:12, pages 2944-2948.
Crossref
Hans Martin Senn & Tom Ziegler. (2004) Oxidative Addition of Aryl Halides to Palladium(0) Complexes:  A Density-Functional Study Including Solvation. Organometallics 23:12, pages 2980-2988.
Crossref
David Balcells, Feliu Maseras, Brian A. Keay & Tom Ziegler. (2004) Polyene Cyclization by a Double Intramolecular Heck Reaction. A DFT Study. Organometallics 23:11, pages 2784-2796.
Crossref
Hui-Chung Tai, Ingo Krossing, Michael Seth & Dirk V. Deubel. (2004) Organometallics versus P 4 Complexes of Group 11 Cations:  Periodic Trends and Relativistic Effects in the Involvement of ( n −1)d, n s, and n p Orbitals in Metal−Ligand Interactions . Organometallics 23:10, pages 2343-2349.
Crossref
D. W. Yuan & Zhi Zeng. (2004) Saturated adsorption of CO and coadsorption of CO and O2 on AuN− (N=2–7) clusters. The Journal of Chemical Physics 120:14, pages 6574-6584.
Crossref
Richard A. DiggleStuart A. MacgregorMichael K. Whittlesey. (2004) Ability of N-Heterocyclic Carbene Ligands to Promote Intermolecular Oxidative Addition Reactions at Unsaturated Ruthenium Centers. Organometallics 23:8, pages 1857-1865.
Crossref
Young-Joo Lee, Jong-Dae Lee, Sung-Joon Kim, Byung Woo Yoo, Jaejung Ko, Il-Hwan Suh, Minserk Cheong & Sang Ook Kang. (2004) Unusual Reactivities of Linear Disilanes with o -Carboranyl Unit . Organometallics 23:3, pages 490-497.
Crossref
Stuart A. MacgregorGreg W. Neave. (2004) Theoretical Study of the CO Migratory Insertion Reactions of Pt(Me)(OMe)(dppe) and Ni(Me)(OR)(bpy) (R = Me, O- p -C 6 H 4 CN):  Comparison of Group 10 Metal−Alkyl, −Alkoxide, and −Aryloxide Bonds . Organometallics 23:4, pages 891-899.
Crossref
Daniel J. Brust & Thomas M. Gilbert. (2004) Density Functional Theory Study of the d 10 Series (H 3 P) 3 M(η 1 -SO 2 ) and (Me n Ph 3 - n P) 3 M(η 1 -SO 2 ) (M = Ni, Pd, Pt; n = 0−3):  SO 2 Pyramidality and M−S Bond Dissociation Energies . Inorganic Chemistry 43:3, pages 1116-1121.
Crossref
Ying Shao, Dong-Hui Chen & Shu-Guang Wang. (2004) Density functional study of MnX2 (X=F, Cl, Br, I). Journal of Molecular Structure: THEOCHEM 671:1-3, pages 147-152.
Crossref
Ulaganathan Venkatasubramanian, David J Donohoe, David Ellis, Barry T Giles, Stuart A Macgregor, Susan Robertson, Georgina M Rosair, Alan J Welch, Andrei S Batsanov, Lynn A Boyd, Royston C.B Copley, Mark A Fox, Judith A.K Howard & Kenneth Wade. (2004) The synthesis and molecular and crystal structures of 1-methyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12), 1-phenyl-2-carboxy-1,2-dicarba-closo-dodecaborane(12) and 1-phenyl-2-benzoyl-1,2-dicarba-closo-dodecaborane(12). Polyhedron 23:4, pages 629-636.
Crossref
Young-Joo Lee, Jong-Dae Lee, Sung-Joon Kim, Jaejung Ko, Il-Hwan Suh, Minserk Cheong & Sang Ook Kang. (2003) Steric Influence on the Reactivity of Silyl- o -carboranes:  Oxidative-Addition Reactions Involving Si−H and B−H Activation . Organometallics 23:1, pages 135-143.
Crossref
Young-Joo Lee, Jong-Dae Lee, Sung-Joon Kim, Samrok Keum, Jaejung Ko, Il-Hwan Suh, Minserk Cheong & Sang Ook Kang. (2003) Synthesis, Structure, and DFT Calculation of (Phosphino- o -carboranyl)silyl Group 10 Metal Complexes:  Formation of Stable trans -Bis( P,Si -chelate)metal Complexes . Organometallics 23:2, pages 203-214.
Crossref
Christoph Loschen & Gernot Frenking. (2003) Quantum Chemical Investigations and Bonding Analysis of Iron Complexes with Mixed Cyano and Carbonyl Ligands. Inorganic Chemistry 43:2, pages 778-784.
Crossref
Notker Rösch, Alexei Matveev, Vladimir A. Nasluzov, Konstantin M. Neyman, Lyudmila Moskaleva & Sven Krüger. 2004. Relativistic Electronic Structure Theory - Part 2. Applications. Relativistic Electronic Structure Theory - Part 2. Applications 656 722 .
Gábor Schubert & Imre Pápai. (2003) Acrylate Formation via Metal-Assisted C−C Coupling between CO 2 and C 2 H 4 :  Reaction Mechanism as Revealed from Density Functional Calculations . Journal of the American Chemical Society 125:48, pages 14847-14858.
Crossref
Ana-Mirela Neculai, Christopher C. Cummins, Dante Neculai, Herbert W. Roesky, Gàbor Bunkòczi, Bernhardt Walfort & Dietmar Stalke. (2003) Elucidation of a Sc(I) Complex by DFT Calculations and Reactivity Studies. Inorganic Chemistry 42:26, pages 8803-8810.
Crossref
Stuart A. MacgregorGreg W. Neave. (2003) Theoretical Study of CO Migratory Insertion Reactions with Group 10 Metal−Alkyl and −Alkoxide Bonds. Organometallics 22:22, pages 4547-4556.
Crossref
Miklos J. Szabo, Heinz Berke, Thomas Weiss & Tom Ziegler. (2003) Is the Polymerization of Linear α-Olefins by Transition-Metal Carbene Complexes a Viable Process? A Theoretical Study Based on Density Functional Theory. Organometallics 22:18, pages 3671-3677.
Crossref
Sung-Joon Kim, Young-Joo Lee, Eugene Kang, Sang Hern Kim, Jaejung Ko, Byunyeol Lee, Minserk Cheong, Il-Hwan Suh & Sang Ook Kang. (2003) Syntheses, Structural Characterizations, and Catalytic Behavior of a nsa -Metallocene Complexes Derived from 1,1-Dicyclopentadienyl-1-silacycloalkanes . Organometallics 22:19, pages 3958-3966.
Crossref
Iordan H. Hristov & Tom Ziegler. (2003) Density Functional Theory Study of the Direct Conversion of Methane to Acetic Acid by RhCl 3 . Organometallics 22:17, pages 3513-3525.
Crossref
Víctor M. Rayón & Gernot Frenking. (2003) Bis(benzene)chromium Is a δ-Bonded Molecule and Ferrocene Is a π-Bonded Molecule. Organometallics 22:16, pages 3304-3308.
Crossref
Oliver Dietz, Víctor M. Rayón & Gernot Frenking. (2003) Molecular Structures, Bond Energies, and Bonding Analysis of Group 11 Cyanides TM(CN) and Isocyanides TM(NC) (TM = Cu, Ag, Au). Inorganic Chemistry 42:16, pages 4977-4984.
Crossref
Amy E Kelly, Stuart A Macgregor, Anthony C Willis, John H Nelson & Eric Wenger. (2003) Insertion reactions of unsymmetrical ester-activated alkynes with o-benzylamine palladacycles: a regioselectivity study. Inorganica Chimica Acta 352, pages 79-97.
Crossref
Chiara Massera & Gernot Frenking. (2003) Energy Partitioning Analysis of the Bonding in L 2 TM−C 2 H 2 and L 2 TM−C 2 H 4 (TM = Ni, Pd, Pt; L 2 = (PH 3 ) 2 , (PMe 3 ) 2 , H 2 PCH 2 PH 2 , H 2 P(CH 2 ) 2 PH 2 ) . Organometallics 22:13, pages 2758-2765.
Crossref
Artur Michalak & Tom Ziegler. (2003) 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 22:10, pages 2069-2079.
Crossref
Iordan H. Hristov & Tom Ziegler. (2003) The Possible Role of SO 3 as an Oxidizing Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study . Organometallics 22:8, pages 1668-1674.
Crossref
Katharina M. Fromm, E. D. Gueneau, G. Bernardinelli, H. Goesmann, J. Weber, M.-J. Mayor-López, P. Boulet & H. Chermette. (2003) Understanding the Formation of New Clusters of Alkali and Alkaline Earth Metals:  A New Synthetic Approach, Single-Crystal Structures, and Theoretical Calculations. Journal of the American Chemical Society 125:12, pages 3593-3604.
Crossref
Stuart A. Macgregor, Greg W. Neave & Christopher Smith. (2003) Theoretical studies on C–heteroatom bond formation via reductive elimination from group 10 M(PH 3 ) 2 (CH 3 )(X) species (X = CH 3 , NH 2 , OH, SH) and the determination of metal–X bond strengths using density functional theory . Faraday Discuss. 124, pages 111-127.
Crossref
Stefan Erhardt & Gernot Frenking. 2003. High Performance Computing in Science and Engineering ’03. High Performance Computing in Science and Engineering ’03 361 380 .
Hanne Heiberg, Odd Gropen & Ole Swang. (2003) Heterolytic activation of C?H bond in methane with (HN?CHCH?NH)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir): Comparative density functional study of activation mechanisms. International Journal of Quantum Chemistry 92:4, pages 391-399.
Crossref
Dénes S. Nemcsok, Attila Kovács, Víctor M. Rayón & Gernot Frenking. (2002) Nature of the Transition-Metal−η 2 -H 2 Bond in TM(CO) 3 X 2 (η 2 -H 2 ) (TM = Cr, Mo, W; X = CO, PH 3 , PCl 3 , PMe 3 ) Complexes . Organometallics 21:26, pages 5803-5809.
Crossref
Mark Saeys, Marie-Françoise Reyniers, Guy B. Marin & Matthew Neurock. (2002) Density Functional Study of Benzene Adsorption on Pt(111). The Journal of Physical Chemistry B 106:30, pages 7489-7498.
Crossref
Gernot Frenking, Karin Wichmann, Nikolaus Fröhlich, Joseph Grobe, Winfried Golla, Duc Le Van, Bernt Krebs & Mechtild Läge. (2002) Nature of the Metal−Ligand Bond in M(CO) 5 PX 3 Complexes (M = Cr, Mo, W; X = H, Me, F, Cl):  Synthesis, Molecular Structure, and Quantum-Chemical Calculations . Organometallics 21:14, pages 2921-2930.
Crossref
Maarten J. Bakker, Frank W. Vergeer, František Hartl, Patrick Rosa, Louis Ricard, Pascal Le Floch & Maria J. Calhorda. (2002) Bonding and Redox Properties of [Os3(CO)9(tmbp)(L)] (tmbp=4,4′,5,5′-tetramethyl-2,2′-biphosphinine; L=CO, PPh3) Clusters with an Unprecedented Electron-Deficient Metallic Core and Doubly Bridging Biphosphinine Dianion. Chemistry - A European Journal 8:7, pages 1741-1752.
Crossref
Stuart A. Macgregor & Eric Wenger. (2002) Theoretical Studies on the Insertions of Unsymmetrical Alkynes into the Metal−Carbon Bond of Phosphanickelacycles:  Electronic Factors. Organometallics 21:6, pages 1278-1289.
Crossref
Anthony A. Dickinson, David J. Willock, Richard J. Calder & Simon Aldridge. (2002) Analysis of Bonding in Cyclopentadienyl Transition-Metal Boryl Complexes. Organometallics 21:6, pages 1146-1157.
Crossref
Xiang-Yang Liu, Soraya Bouherour, Heiko Jacobsen, Helmut W. Schmalle & Heinz Berke. (2002) The interaction of Lewis acidic boron derivatives with Re(CO)5−nH(PMe3)n complexes. Inorganica Chimica Acta 330:1, pages 250-267.
Crossref
Heiko Jacobsen & Heinz Berke. (2002) Tuning of the transition metal hydrogen bond: how do trans ligands influence bond strength and hydridicity?. Journal of the Chemical Society, Dalton Transactions:16, pages 3117.
Crossref
Artur Michalak & Tom Ziegler. (2001) DFT Studies on the Copolymerization of α-Olefins with Polar Monomers:  Ethylene−Methyl Acrylate Copolymerization Catalyzed by a Pd-Based Diimine Catalyst. Journal of the American Chemical Society 123:49, pages 12266-12278.
Crossref
Alessandra Magistrato, Paul S. Pregosin, Alberto Albinati & Ursula Rothlisberger. (2001) The Role of π−π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies. Organometallics 20:20, pages 4178-4184.
Crossref
Roger Persson, Magda Monari, Roberto Gobetto, Andrea Russo, Silvio Aime, Maria José Calhorda & Ebbe Nordlander. (2001) Synthesis and Characterization of Triosmium Clusters Containing the Bidentate Ligand Ph 2 PCH 2 CH 2 SMe:  Detection of an Isomerization Reaction Involving Bridging and Chelating Ligand Coordination Modes . Organometallics 20:20, pages 4150-4160.
Crossref
Laurent Joubert & Pascale Maldivi. (2001) A Structural and Vibrational Study of Uranium(III) Molecules by Density Functional Methods. The Journal of Physical Chemistry A 105:39, pages 9068-9076.
Crossref
Malcolm H. Chisholm, Ernest R. Davidson, John C. Huffman & Kristine B. Quinlan. (2001) A Comparison of the Influences of Alkoxide and Thiolate Ligands on the Electronic Structure and Reactivity of Molybdenum(3+) and Tungsten(3+) Complexes. Preparation and Structures of M 2 (O t Bu) 2 (S t Bu) 4 , [Mo(S t Bu) 3 ((NO)] 2 , and W(S t Bu) 3 (NO)(py) . Journal of the American Chemical Society 123:39, pages 9652-9664.
Crossref
Jun Li, Bruce E. Bursten, Mingfei Zhou & Lester Andrews. (2001) A Combined Theoretical and Experimental Study of the Reaction Products of Laser-Ablated Thorium Atoms with CO:  First Identification of the CThO, CThO - , OThCCO, OTh(η 3 -CCO), and Th(CO) n ( n = 1−6) Molecules . Inorganic Chemistry 40:21, pages 5448-5460.
Crossref
Gernot Frenking. (2001) Understanding the nature of the bonding in transition metal complexes: from Dewar's molecular orbital model to an energy partitioning analysis of the metal–ligand bond. Journal of Organometallic Chemistry 635:1-2, pages 9-23.
Crossref
Timothy K Firman & Tom Ziegler. (2001) 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 635:1-2, pages 153-164.
Crossref
Axel Diefenbach & F. Matthias Bickelhaupt. (2001) Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations. The Journal of Chemical Physics 115:9, pages 4030-4040.
Crossref
Kevin S. Cook, Warren E. Piers, Tom K. Woo & Robert McDonald. (2001) Reactions of Bis(pentafluorophenyl)borane with Cp 2 Ta(CH 2 )CH 3 :  Generation and Trapping of Tantalocene Borataalkene Complexes . Organometallics 20:18, pages 3927-3937.
Crossref
Maria J Calhorda, Michael G.B Drew, Vitor Félix, Luı́s P Fonseca, Carla A Gamelas, Sofia S.M.C Godinho, Isabel S Gonçalves, E Hunstock, João P Lopes, A Jorge Parola, Fernando Pina, Carlos C Romão & A Gil Santos. (2001) Metal–metal interaction in polynuclear complexes with cyanide bridges: synthesis, characterisation, and theoretical studies. Journal of Organometallic Chemistry 632:1-2, pages 94-106.
Crossref
G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders & T. Ziegler. (2001) Chemistry with ADF. Journal of Computational Chemistry 22:9, pages 931-967.
Crossref
Judit E. ŠponerJerzy LeszczynskiFrank GlahéBernhard LippertJiří Šponer. (2001) Protonation of Platinated Adenine Nucleobases. Gas Phase vs Condensed Phase Picture. Inorganic Chemistry 40:14, pages 3269-3278.
Crossref
L. J. Beeching, J. M. Dyke, A. Morris & J. S. Ogden. (2001) Study of the electronic structure of the actinide tetrabromides ThBr4 and UBr4 using ultraviolet photoelectron spectroscopy and density functional calculations. The Journal of Chemical Physics 114:22, pages 9832-9839.
Crossref
Alison J. EdwardsStuart A. MacgregorA. David RaeEric WengerAnthony C. Willis. (2001) Regioselectivities of the Insertion Reactions of Unsymmetrical Alkynes with the Nickelacycles [NiBr(C 6 H 4 CH 2 PPh 2 -2)(L)] (L = Tertiary Phosphine) . Organometallics 20:13, pages 2864-2877.
Crossref
Dirk V. Deubel. (2001) Ethylene Epoxidation with Tungsten Diperoxo Complexes:  Is Relativity the Origin of Reactivity?. The Journal of Physical Chemistry A 105:19, pages 4765-4772.
Crossref
Stuart A. Macgregor. (2001) Theoretical Study of the Oxidative Addition of Ammonia to Various Unsaturated Low-Valent Transition Metal Species. Organometallics 20:9, pages 1860-1874.
Crossref
Artur Michalak & Tom Ziegler. (2001) 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 20:8, pages 1521-1532.
Crossref
Thomas M. Gilbert, Iordan Hristov & Tom Ziegler. (2001) 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 20:6, pages 1183-1189.
Crossref
Jamal UddinGernot Frenking. (2001) Energy Analysis of Metal-Ligand Bonding in Transition Metal Complexes with Terminal Group-13 Diyl Ligands (CO) 4 Fe-ER, Fe(EMe) 5 and Ni(EMe) 4 (E = B−Tl; R = Cp, N(SiH 3 ) 2 , Ph, Me) Reveals Significant π Bonding in Homoleptical Molecules . Journal of the American Chemical Society 123:8, pages 1683-1693.
Crossref
Dmitry V. Fomitchev, Booyong S. Lim & R. H. Holm. (2001) Electron Distribution in the Nonclassical Bis(dithiolene) Electron Transfer Series [M(CO) 2 (S 2 C 2 Me 2 ) 2 ] 0/1-/2- (M = Mo, W):  Assessment by Structural, Spectroscopic, and Density Functional Theory Results . Inorganic Chemistry 40:4, pages 645-654.
Crossref
Martin Albrecht, Robert A. Gossage, Urban Frey, Andreas W. Ehlers, Evert J. Baerends, André E. Merbach & Gerard van Koten. (2001) Mechanistic Aspects of the Reversible Binding of SO 2 on Arylplatinum Complexes:  Experimental and ab Initio Studies . Inorganic Chemistry 40:5, pages 850-855.
Crossref
Ola F. WendtRobert J. DeethLars I. Elding. (2000) Kinetic and Computational Study of Dissociative Substitution and Phosphine Exchange at Tetrahedrally Distorted cis -Pt(SiMePh 2 ) 2 (PMe 2 Ph) 2 . Inorganic Chemistry 39:23, pages 5271-5276.
Crossref
Geoffroy Guillemot, Euro Solari, Carlo Floriani & Nazzareno ReCorrado Rizzoli. (2000) Alkene and Alkyne Reactivity over a Metal−Oxo Surface Modeled by Calix[4]arene−Tungsten(IV):  Formation of 1-Metallacyclopropene and Alkylidene Complexes. Organometallics 19:24, pages 5218-5230.
Crossref
Elke Hunstock, Maria José Calhorda, Pipsa Hirva & Tapani A. Pakkanen. (2000) Iron−Ruthenium−Osmium Mixed Trimetallic Carbonyl Clusters:  Theoretical Studies and Structural Trends. Organometallics 19:22, pages 4624-4628.
Crossref
Östen GröningAlan M. SargesonRobert J. DeethLars I. Elding. (2000) Kinetics and Mechanism for Reversible Chloride Transfer between Mercury(II) and Square-Planar Platinum(II) Chloro Ammine, Aqua, and Sulfoxide Complexes. Stabilities, Spectra, and Reactivities of Transient Metal−Metal Bonded Platinum−Mercury Adducts. Inorganic Chemistry 39:19, pages 4286-4294.
Crossref
Alessandra Magistrato, Massimo Merlin, Paul S. Pregosin, Ursula Rothlisberger & Alberto Albinati. (2000) Electronically and Sterically Induced Structural Distortions in Square-Planar d 8 Complexes . Organometallics 19:18, pages 3591-3596.
Crossref
Liqun Deng, Rochus Schmid & Tom Ziegler. (2000) Diiminates and Diamides as Ligands in Polymerization Catalysts with M(III) (M = Ti, V, Cr) Metal Centers. A Theoretical Study. Organometallics 19:16, pages 3069-3076.
Crossref
Christopher D. Delfs, Rob Stranger, Mark G. Humphrey & Andrew M. McDonagh. (2000) Trends in back-bonding in the series trans-[M(CCR)Cl(PH3)4] (M=Fe, Ru, Os; R=H, Ph, C6H4NO2-4). Journal of Organometallic Chemistry 607:1-2, pages 208-212.
Crossref
Rochus Schmid & Tom Ziegler. (2000) Polymerization Catalysts with d n Electrons ( n = 1−4):  A Theoretical Study . Organometallics 19:14, pages 2756-2765.
Crossref
Minserk Cheong, Rochus Schmid & Tom Ziegler. (2000) Density Functional Study of the Migratory Insertion Step in the Carbonylation of Methanol Catalyzed by [M(CO) 2 I 2 ] - (M = Rh, Ir) . Organometallics 19:10, pages 1973-1982.
Crossref
Christoph Widauer, Hansjörg Grützmacher & Tom Ziegler. (2000) Comparative Density Functional Study of Associative and Dissociative Mechanisms in the Rhodium(I)-Catalyzed Olefin Hydroboration Reactions. Organometallics 19:11, pages 2097-2107.
Crossref
Artur Michalak & Tom Ziegler. (2000) DFT Studies on Substituent Effects in Palladium-Catalyzed Olefin Polymerization. Organometallics 19:10, pages 1850-1858.
Crossref
Gareth W. V. Cave, Francesco P. Fanizzi, Robert J. Deeth, William Errington & Jonathan P. Rourke. (2000) C−H Activation Induced by Water. Monocyclometalated to Dicyclometalated:  C∧N∧C Tridentate Platinum Complexes. Organometallics 19:7, pages 1355-1364.
Crossref
Roberta BertaniMaurizio CasarinPaolo GanisChiara MaccatoLuciano PandolfoAlfonso VenzoAndrea VittadiniLivio Zanotto. (2000) Organometallic Chemistry of Ph 3 PCCO. Synthesis, Characterization, X-ray Structure Determination, and Density Functional Study of the First Stable Bis- η 1 -ketenyl Complex, trans -[PtCl 2 { η 1 -C(PPh 3 )CO} 2 ] . Organometallics 19:7, pages 1373-1383.
Crossref
Edmond P. F. LeeTimothy G. Wright. (2000) Geometry, Vibrational Frequencies, and Ionization Energies of BeX 2 (X = F, Cl, Br, and I) . The Journal of Physical Chemistry A 104:5, pages 974-981.
Crossref
Alain Dedieu. (2000) Theoretical Studies in Palladium and Platinum Molecular Chemistry. Chemical Reviews 100:2, pages 543-600.
Crossref
Tom K. Woo, Peter E. Blöchl & Tom Ziegler. (1999) 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 104:1, pages 121-129.
Crossref
Jana Khandogin & Tom Ziegler. (1999) A Simple Relativistic Correction to the Nuclear Spin−Spin Coupling Constant. The Journal of Physical Chemistry A 104:1, pages 113-120.
Crossref
Gilberto Moscardi, Fabrizio Piemontesi & Luigi Resconi. (1999) Propene Polymerization with the Isospecific, Highly Regiospecific rac -Me 2 C(3- t -Bu-1-Ind) 2 ZrCl 2 /MAO Catalyst. 1. Influence of Hydrogen on Initiation and Propagation:  Experimental Detection and Theoretical Investigation of 2,1 Propene Insertion into the Zr−H Bond 1 . Organometallics 18:25, pages 5264-5275.
Crossref
Tom K Woo & Tom Ziegler. (1999) 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 591:1-2, pages 204-213.
Crossref
Elke Hunstock, Carlo Mealli, Maria José Calhorda & Joachim Reinhold. (1999) Molecular Structures of M 2 (CO) 9 and M 3 (CO) 12 (M = Fe, Ru, Os):  New Theoretical Insights . Inorganic Chemistry 38:22, pages 5053-5060.
Crossref
Antonio Rodriguez-Fortea, Pere Alemany & Tom Ziegler. (1999) 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 103:41, pages 8288-8294.
Crossref
Artur Michalak & Tom Ziegler. (1999) Palladium-Catalyzed Polymerization of Propene:  DFT Model Studies. Organometallics 18:20, pages 3998-4004.
Crossref
Thomas M. Gilbert & Tom Ziegler. (1999) Prediction of 195 Pt NMR Chemical Shifts by Density Functional Theory Computations:  The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends . The Journal of Physical Chemistry A 103:37, pages 7535-7543.
Crossref
Hubert Wadepohl, Ulrich Arnold, Hans Pritzkow, Maria José Calhorda & Luı́s F. Veiros. (1999) Interplay of ketenyl and nitrile ligands on d6-transition metal centres. Acetonitrile as an end-on (two-electron) and a side-on (four-electron) ligand. Journal of Organometallic Chemistry 587:2, pages 233-243.
Crossref
Liqun Deng, Peter Margl & Tom Ziegler. (1999) Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study. Journal of the American Chemical Society 121:27, pages 6479-6487.
Crossref
Erik van Lenthe, Andreas Ehlers & Evert-Jan Baerends. (1999) Geometry optimizations in the zero order regular approximation for relativistic effects. The Journal of Chemical Physics 110:18, pages 8943-8953.
Crossref
Jana Khandogin & Tom Ziegler. (1999) A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 55:3, pages 607-624.
Crossref
Georg Schreckenbach, P. Jeffrey Hay & Richard L. Martin. (1999) Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu). Journal of Computational Chemistry 20:1, pages 70-90.
Crossref
Peter M. Margl, Tom K. Woo & Tom Ziegler. (1998) Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins:  Formation of an Allyl Intermediate. Organometallics 17:23, pages 4997-5002.
Crossref
Jun Li & Bruce E. Bursten. (1998) Relativistic Density Functional Study of the Geometry, Electronic Transitions, Ionization Energies, and Vibrational Frequencies of Protactinocene, Pa(η 8 -C 8 H 8 ) 2 . Journal of the American Chemical Society 120:44, pages 11456-11466.
Crossref
François Ogliaro, Stéphane Cordier, Jean-François Halet, Christiane Perrin, Jean-Yves Saillard & Marcel Sergent. (1998) Detailed Structural and Theoretical Studies of the Bonding in Edge-Bridged Halide and Oxyhalide Octahedral Niobium and Tantalum Clusters. Inorganic Chemistry 37:24, pages 6199-6207.
Crossref
S. K. Wolff & T. Ziegler. (1998) Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling. The Journal of Chemical Physics 109:3, pages 895-905.
Crossref
Liqun Deng, Tom Ziegler, Tom K. Woo, Peter Margl & Liangyou Fan. (1998) Computer Design of Living Olefin Polymerization Catalysts:  A Combined Density Functional Theory and Molecular Mechanics Study. Organometallics 17:15, pages 3240-3253.
Crossref
Jian Li, Melanie R. Nelson, Chun Y. Peng, Donald Bashford & Louis Noodleman. (1998) Incorporating Protein Environments in Density Functional Theory:  A Self-Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase. The Journal of Physical Chemistry A 102:31, pages 6311-6324.
Crossref
L. Armelao, G. Bandoli, M. Casarin, G. Depaoli, E. Tondello & A. Vittadini. (1998) Synthesis, X-ray structure and bonding of tris(2,2-6,6-tetramethylheptane-3,5-dionato) bismuth(III). Inorganica Chimica Acta 275-276, pages 340-348.
Crossref

Displaying 200 of 319 citing articles. Use the download link below to view the full list of citing articles.

Download full citations list

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.