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1

Ruthenium(II) Arene Anticancer Complexes with Redox-Active Diamine Ligands

Bugarcic, Tijana, Habtemariam, Abraha, Deeth, Robert J., Fabbiani, Francesca P. A., Parsons, Simon, Sadler, Peter J.

Journal:

Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.56 MB

english, 2009

2

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF

Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 143 KB

english, 2003

3

DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment

Robert J. Deeth, Natalie Fey, Benjamin Williams–Hubbard

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 220 KB

english, 2005

4

Molecular modelling for transition metal complexes: Dealing with d-electron effects

Robert J. Deeth, Anna Anastasi, Christian Diedrich, Kris Randell

Journal:

Coordination Chemistry Reviews

Year:

2009

Language:

english

File:

PDF, 1.99 MB

english, 2009

5

The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons

Robert J. Deeth

Journal:

Coordination Chemistry Reviews

Year:

2001

Language:

english

File:

PDF, 298 KB

english, 2001

6

TETRAHYDROFURAN (THF) SOLVATES OF TIN(IV) HALIDES: CRYSTAL STRUCTURES ÖF TRANS-SnX4(THF)2 WHERE X = Cl, Br. MOLECULAR MODELLING OF THE CIS/TRANS ISOMERS OF SnX4(THF)2

Willey, Gerald R., Woodman, Timothy J., Deeth, Robert J., Errington, William

Journal:

Main Group Metal Chemistry

Year:

1998

Language:

english

File:

PDF, 2.15 MB

english, 1998

7

A Molecular Mechanics Study of Copper(II)-Catalyzed Asymmetric Diels−Alder Reactions

Deeth, Robert J., Fey, Natalie

Journal:

Organometallics

Year:

2004

Language:

english

File:

PDF, 309 KB

english, 2004

8

A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres

Deeth, Robert James

Journal:

Chemical Communications

Year:

2006

Language:

english

File:

PDF, 354 KB

english, 2006

9

Extending ligand field molecular mechanics to modelling organometallic π-bonded systems: applications to ruthenium–arenes

Brodbeck, Ralf, Deeth, Robert J.

Journal:

Dalton Transactions

Year:

2011

Language:

english

File:

PDF, 1019 KB

english, 2011

10

First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue

Middlemiss, Derek S., Deeth, Robert J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 672 KB

english, 2014

11

Integration of Ligand Field Molecular Mechanics in Tinker

Foscato, Marco, Deeth, Robert J., Jensen, Vidar R.

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 867 KB

english, 2015

12

Spoilage patterns of skim and whole milks

DEETH, HILTON C., KHUSNIATI, TATIK, DATTA, NIVEDITA, WALLACE, ROBERT B.

Journal:

Journal Dairy Research

Year:

2002

Language:

english

File:

PDF, 229 KB

english, 2002

13

Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes

Deeth, Robert James, Halcrow, Malcolm, Kershaw Cook, Laurence, Raithby, Paul

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.46 MB

english, 2017

14

The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal–ligand distances in Werner-type and organometallic complexes

Mark R. Bray, Robert J. Deeth, Veronica J. Paget, Paul D. Sheen

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 157 KB

english, 1997

15

The Intermolecular Asymmetric Heck Reaction: Mechanistic and Computational Studies

K. K. (Mimi) Hii, Timothy D. W. Claridge, John M. Brown, Andrew Smith, Robert J. Deeth

Journal:

Helvetica Chimica Acta

Year:

2001

Language:

english

File:

PDF, 206 KB

english, 2001

16

Molecular Modeling of Inorganic Compounds. Von P. Comba und T. W. Hambley. VCH Verlagsgesellschaft, Weinheim, 1995. 197 S., geb. DM 188.00. – ISBN 3–527–29076–1

Robert J. Deeth

Journal:

Angewandte Chemie

Year:

1996

Language:

german

File:

PDF, 125 KB

german, 1996

17

Ist die Enantioselektivität bei der asymmetrischen Katalyse vorhersagbar?

John M. Brown, Robert J. Deeth

Journal:

Angewandte Chemie

Year:

2009

Language:

german

File:

PDF, 310 KB

german, 2009

18

Book Review: Molecular Modeling of Inorganic Compounds. By P. Comba and T. W. Hambley

Robert J. Deeth

Journal:

Angewandte Chemie International Edition

Year:

1996

Language:

english

File:

PDF, 158 KB

english, 1996

19

Is Enantioselectivity Predictable in Asymmetric Catalysis?

John M. Brown, Robert J. Deeth

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 308 KB

english, 2009

20

Osmium(II) and Ruthenium(II) Arene Maltolato Complexes: Rapid Hydrolysis and Nucleobase Binding

Anna F. A. Peacock, Michael Melchart, Robert J. Deeth, Abraha Habtemariam, Simon Parsons, Peter J. Sadler

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 475 KB

english, 2007

21

ChemInform Abstract: A CLFSE/MM Study on the Role of Ligand Bite-Angle in Cu(II)-Catalyzed Diels—Alder Reactions.

Ian W. Davies, Robert J. Deeth, Robert D. Larsen, Paul J. Reider

Journal:

Year:

1999

File:

PDF, 26 KB

1999

22

ChemInform Abstract: Stereoselectivity in Amidyl Radical Cyclizations: Alkyl Mode Cyclizations.

Andrew J. Clark, Robert J. Deeth, Christopher J. Samuel, Hathaichanuk Wongtap

Journal:

Year:

1999

File:

PDF, 27 KB

1999

23

ChemInform Abstract: Atom Transfer Radical Cyclizations of Activated and Unactivated N-Allylhaloacetamides and N-Homoallylhaloacetamides Using Chiral and Non-chiral Copper Complexes.

Andrew J. Clark, Floryan De Campo, Robert J. Deeth, Robert P. Filik, Sylvain Gatard, Nicola A. Hunt, Dominique Lastecoueres, Gerard H. Thomas, Jean-Baptiste Verlhac, Hathaichanuk Wongtap

Journal:

Year:

2000

Language:

english

File:

PDF, 44 KB

english, 2000

24

ChemInform Abstract: Bonding, Structure, and Energetics of Gaseous E82+ and of Solid E8(AsF6)2 (E: Se, Se).

T. Stanley Cameron, Robert J. Deeth, Isabelle Dionne, Hongbin Du, H. Donald B. Jenkins, Ingo Krossing, Jack Passmore, Helen K. Roobottom

Journal:

Year:

2001

Language:

english

File:

PDF, 35 KB

english, 2001

25

ChemInform Abstract: The Ligand Field Molecular Mechanics Model and the Stereoelectronic Effects of d and s Electrons

Robert J. Deeth

Journal:

Year:

2001

File:

PDF, 24 KB

2001

26

ChemInform Abstract: Bidentate Carbenoid Ester Coordination in Ruthenium(II) Schiff-Base Complexes Leading to Excellent Levels of Diastereo- and Enantioselectivity in Catalytic Alkene Cyclopropanation.

Ian J. Munslow, Kevin M. Gillespie, Robert J. Deeth, Peter Scott

Journal:

Year:

2001

File:

PDF, 31 KB

2001

27

Aminooxazolinate — A Chiral Amidinate Analogue.

Ian J. Munslow, Andrew R. Wade, Robert J. Deeth, Peter Scott

Journal:

Year:

2005

File:

PDF, 9 KB

2005

28

ChemInform Abstract: Is Enantioselectivity Predictable in Asymmetric Catalysis?

John M. Brown, Robert J. Deeth

Journal:

Year:

2009

File:

PDF, 15 KB

2009

29

A Theoretical Rationale for the Formation, Structure and Spin State of Pentacyanochromate(II)

Robert J. Deeth

Journal:

European Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 100 KB

english, 2006

30

Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF

Jean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 41 KB

english, 2004

31

The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

Robert J. Deeth, Natalie Fey

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 160 KB

english, 2004

32

Organotin mediated cycloaddition reactions: a re-investigation of the reaction between organotin azides and isothiocyanates

Robert J. Deeth, Kieran C. Molloy, Mary F. Mahon, Sophie Whittaker

Journal:

Journal of Organometallic Chemistry

Year:

1992

Language:

english

File:

PDF, 685 KB

english, 1992

33

Spin densities and covalency in transition-metal complexes: A comparison of discrete variational Xα calculations with polarised neutron diffraction data

Robert J. Deeth, Brian N. Figgis, Mark I. Ogden

Journal:

Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.44 MB

english, 1988

34

Computational Organometallic Chemistry. Edited by Thomas R. Cundari, Marcel Dekker, New York, 2001. ISBN 08247-0478-9; 448 pp.; US$185.

Journal:

Journal of Organometallic Chemistry

Year:

2001

Language:

english

File:

PDF, 48 KB

english, 2001

35

A density functional study of the structures, vibrations and bond energies of dinitrogen phosphine complexes of the first transition series

Robert J. Deeth

Journal:

Journal of Organometallic Chemistry

Year:

2001

Language:

english

File:

PDF, 170 KB

english, 2001

36

Experimental and theoretical studies on the oxidative addition of palladium(0) to β-chlorovinamidinium salts

Ian W Davies, Jimmy Wu, Jean-François Marcoux, Mark Taylor, David Hughes, Paul J Reider, Robert J Deeth

Journal:

Year:

2001

Language:

english

File:

PDF, 201 KB

english, 2001

37

The Heck olefination reaction; A DFT study of the elimination pathway

Robert J. Deeth, Andrew Smith, King Kuok (Mimi) Hii, John M. Brown

Journal:

Tetrahedron Letters

Year:

1998

Language:

english

File:

PDF, 253 KB

english, 1998

38

A CLFSE/MM study on the role of ligand bite-angle in Cu(II)-catalyzed Diels-Alder reactions

Ian W. Davies, Robert J. Deeth, Robert D. Larsen, Paul J. Reider

Journal:

Tetrahedron Letters

Year:

1999

Language:

english

File:

PDF, 283 KB

english, 1999

39

A density functional investigation of the extradiol cleavage mechanism in non-heme iron catechol dioxygenases

Robert J. Deeth, Timothy D. H. Bugg

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 658 KB

english, 2003

40

Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex

Fuyi Wang, Abraha Habtemariam, Erwin P. L. van der Geer, Robert J. Deeth, Robert Gould, Simon Parsons, Peter J. Sadler

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 824 KB

english, 2009

41

Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations

Robert J. Deeth, Christian Diedrich

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 701 KB

english, 2010

42

Methane activation by methane monooxygenase: free radicals, Fe-C bonding, substrate dependent pathways and the role of the regulatory protein

Robert J. Deeth, H. Dalton

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 220 KB

english, 1998

43

Transition state symmetries and theoretical activation enthalpies for chloride exchange at planar [PdCl4]2−

Robert J. Deeth

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 446 KB

english, 1996

44

Expression of chirality in salicyloxazolinate complexes of zirconium

Ian Westmoreland, Ian J. Munslow, Adam J. Clarke, Guy Clarkson, Robert J. Deeth, Peter Scott

Journal:

Journal of Organometallic Chemistry

Year:

2006

Language:

english

File:

PDF, 284 KB

english, 2006

45

Discovery of a new peptide natural product by Streptomyces coelicolor genome mining

Lautru, Sylvie, Deeth, Robert J, Bailey, Lianne M, Challis, Gregory L

Journal:

Nature Chemical Biology

Year:

2005

Language:

english

File:

PDF, 217 KB

english, 2005

46

Efficient predetermination of chirality-at-zirconiumElectronic supplementary information (ESI) available: DFT minimised molecular structures of ??-[ZrL2(CH2Ph)2] (.pdb) and seven further diastereomers. See http://www.rsc.org/suppdata/cc/b2/b205043a/

Munslow, Ian J., Clarke, Adam J., Deeth, Robert J., Westmoreland, Ian, Scott, Peter

Journal:

Chemical Communications

Year:

2002

Language:

english

File:

PDF, 112 KB

english, 2002

47

ChemInform Abstract: Mechanism of Alkene Aziridination in the [(Biaryldiimine)CuI] Catalyst System; Precise Substrate Orientation via Two-Centre Binding.

Kevin M. Gillespie, Edward J. Crust, Robert J. Deeth, Peter Scott

Journal:

Year:

2001

File:

PDF, 32 KB

2001

48

Capturing the Trans Influence in Low-Spin d8 Square-Planar Platinum(II) Systems using Molecular Mechanics

Anastasi, Anna. E., Deeth, Robert J.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 3.76 MB

english, 2009

49

A Density Functional Study of Oxygen Atom Transfer Reactions between Biological Oxygen Atom Donors and Molybdenum(IV) Bis(dithiolene) Complexes

Thapper, Anders, Deeth, Robert J., Nordlander, Ebbe

Journal:

Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 147 KB

english, 2002

50

A Computational Approach to Tuning the Photochemistry of Platinum(IV) Anticancer Agents

Hui-Chung Tai, Yao Zhao, Dr. Nicola J. Farrer, Dr. Anna E. Anastasi, Dr. Guy Clarkson, Prof. Peter J. Sadler, Prof. Robert J. Deeth

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 913 KB

english, 2012