McDouall, Joseph J. W.: search on Z-Library

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1

Radical Anions from Urea-type Carbonyls: Radical Cyclizations and Cyclization Cascades

Huang, Huan-Ming, McDouall, Joseph, Procter, David John

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 3.78 MB

english, 2018

2

Biocatalytic Dynamic Kinetic Resolution for the Synthesis of Atropisomeric Biaryl N-Oxide Lewis Base Catalysts

Staniland, Samantha, Adams, Ralph W., McDouall, Joseph J. W., Maffucci, Irene, Contini, Alessandro, Grainger, Damian M., Turner, Nicholas J., Clayden, Jonathan

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 982 KB

english, 2016

3

Nickel(II) and Palladium(II) Complexes of Azobenzene-Containing Ligands as Dichroic Dyes

Blackburn, Octavia A., Coe, Benjamin J., Fielden, John, Helliwell, Madeleine, McDouall, Joseph J. W., Hutchings, Michael G.

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 2.88 MB

english, 2010

4

Transition structure for the epoxidation of alkenes with peroxy acids. A theoretical study

Bach, Robert D., Owensby, Amy L., Gonzalez, Carlos, Schlegel, H. Bernard, McDouall, Joseph J. W.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 334 KB

english, 1991

5

A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2)

Joseph J.W. McDouall, Kathryn Peasley, Michael A. Robb

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 681 KB

english, 1988

6

Origin of Impurities Formed in the Polyurethane Production Chain. 1. Conditions for Chlorine Transfer from an Aryl Isocyanide Dichloride Byproduct

Callison, June, Edge, Ruth, de Cuba, Kimberly R., Carr, Robert H., McDouall, Joseph J. W., Collison, David, McInnes, Eric J. L., van der Borden, Willem, van der Velde, Klaas, Winfield, John M., Lennon

Journal:

Industrial & Engineering Chemistry Research

Year:

2012

Language:

english

File:

PDF, 1.46 MB

english, 2012

7

Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C≡CR)(Ph 2 PCH 2 CH 2 PPh 2 )(η-C 7 H 7 )] n + ( n = 0 or 1; R = Bu t , Fc, CO 2 Me, or C 6 H 4

Brown, Neil J., Collison, David, Edge, Ruth, Fitzgerald, Emma C., Helliwell, Madeleine, Howard, Judith A. K., Lancashire, Hannah N., Low, Paul J., McDouall, Joseph J. W., Raftery, James, Smith, Charle

Journal:

Organometallics

Year:

2010

Language:

english

File:

PDF, 4.38 MB

english, 2010

8

Influence of the N-Bridging Ligand on Magnetic Relaxation in an Organometallic Dysprosium Single-Molecule Magnet

Richard A. Layfield, Joseph J. W. McDouall, Scott A. Sulway, Floriana Tuna, David Collison, Richard E. P. Winpenny

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 349 KB

english, 2010

9

Controlling Axial Conformation in 2-Arylpyridines and 1-Arylisoquinolines: Application to the Asymmetric Synthesis of QUINAP by Dynamic Thermodynamic Resolution

Clayden, Jonathan, Fletcher, Stephen P., McDouall, Joseph J. W., Rowbottom, Stephen J. M.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.30 MB

english, 2009

10

MCSCF gradient calculation of transition structures in organic reactions

Bernardi, Fernando, Bottoni, Andrea, McDouall, Joseph J. W., Robb, Michael A., Schlegel, H. Bernhard

Journal:

Faraday Symposia of the Chemical Society

Year:

1984

Language:

english

File:

PDF, 813 KB

english, 1984

11

Theoretical model for electrophilic oxygen-atom insertion into hydrocarbons

Bach, Robert D., Andres, Jose L., Su, Ming Der, McDouall, Joseph J. W.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 2.59 MB

english, 1993

12

Prediction of whole reaction paths for large molecular systems

Chiu, Shirley S-L., McDouall, Joseph J. W., Hillier, Ian H.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1994

Language:

english

File:

PDF, 609 KB

english, 1994

13

Electronic structure and molecular dynamics of Na2Li

MALCOLM, NATHANIEL O. J., MCDOUALL, JOSEPH J. W.

Journal:

Molecular Physics

Year:

1997

Language:

english

File:

PDF, 240 KB

english, 1997

14

[Theoretical and Computational Chemistry] Valence Bond Theory Volume 10 || The Biorthogonal Valence Bond Method

McDouall, Joseph J.W.

Year:

2002

Language:

english

File:

PDF, 1.43 MB

english, 2002

15

SmI2-catalysed cyclization cascades by radical relay

Huang, Huan-Ming, McDouall, Joseph J. W., Procter, David J.

Journal:

Nature Catalysis

Year:

2019

Language:

english

File:

PDF, 1.57 MB

english, 2019

16

An Approach to the Synthesis of Functionalized Polycyclic Aromatic Hydrocarbons

Little, Mark, Lan, He, Raftery, James, Morrison, John J., McDouall, Joseph J. W., Yeates, Stephen G., Quayle, Peter

Journal:

European Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 542 KB

english, 2013

17

The binding of nitric oxide at the Cu(i) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures

Periyasamy, Ganga, Sundararajan, Mahesh, Hillier, Ian H., Burton, Neil A., McDouall, Joseph J. W.

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 736 KB

english, 2007

18

Benzodifurantrione: A Stable Phenylogous Enol

Lawrence, Anthony J., Hutchings, Michael G., Kennedy, Alan R., McDouall, Joseph J. W.

Journal:

Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 2.14 MB

english, 2010

19

Poly(3,4-ethylenediselena)thiopheneThe Selenium Equivalent of PEDOT

Pang, Hao, Skabara, Peter J., Gordeyev, Sergey, McDouall, Joseph J. W., Coles, Simon J., Hursthouse, Michael B.

Journal:

Chemistry of Materials

Year:

2007

Language:

english

File:

PDF, 352 KB

english, 2007

20

Biocatalytic Desymmetrization of an Atropisomer with both an Enantioselective Oxidase and Ketoreductases

Bo Yuan, Abigail Page, Christopher P. Worrall, Dr. Franck Escalettes, Dr. Simon C. Willies, Dr. Joseph J. W. McDouall, Prof. Nicholas J. Turner, Prof. Jonathan Clayden

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 439 KB

english, 2010

21

Dihydrothiophenes containing quaternary stereogenic centres by sequential stereospecific rearrangements and ring-closing metathesis

Mingat, Gaëlle, McDouall, Joseph J. W., Clayden, Jonathan

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

22

On the choice of active space orbitals in MCSCF calculations

David M. Rogers, Claire Wells, Melanie Joseph, Vanessa J. Boddington, Joseph J.W. McDouall

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 115 KB

english, 1998

23

An MC-SCF study of the mechanisms for 1,3-dipolar cycloadditions

McDouall, Joseph J. W., Robb, Michael A., Niazi, Ufuk, Bernardi, Fernando, Schlegel, H. Bernhard

Journal:

Journal of the American Chemical Society

Year:

1987

Language:

english

File:

PDF, 726 KB

english, 1987

24

Electronic structure and reactivity of dioxirane and carbonyl oxide

Bach, Robert D., Andres, Jose L., Owensby, Amy L., Schlegel, H. Bernhard, McDouall, Joseph J. W.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.33 MB

english, 1992

25

Structural, magnetic and DFT studies of a hydroxide-bridged {Cr8} wheel

Christian, Paul, Rajaraman, Gopalan, Harrison, Andrew, McDouall, Joseph J. W., Raftery, James T., Winpenny, Richard E. P.

Journal:

Dalton Transactions

Year:

2004

Language:

english

File:

PDF, 110 KB

english, 2004

26

Dynamic correlation for biorthogonal valence bond reference states

Joseph J. W. McDouall

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 533 KB

english, 1993

27

Electronic and Magnetic Properties of Kremer’s tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFT

Bennie, Simon J., Collison, David, McDouall, Joseph J. W.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 4.33 MB

english, 2012

28

Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study

Bach, Robert D., McDouall, Joseph J. W., Schlegel, H. Bernhard, Wolber, Gregory J.

Journal:

Journal of Organic Chemistry

Year:

1989

Language:

english

File:

PDF, 1.62 MB

english, 1989

29

Spectroelectrochemistry of Poly(ethylenedithiathiophene)−the Sulfur Analogue of Poly(ethylenedioxythiophene)

Cravino, Antonio, Neugebauer, Helmut, Petr, Andreas, Skabara, Peter J., Spencer, Howard J., McDouall, Joseph J. W., Dunsch, Lothar, Sariciftci, N. Serdar

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 113 KB

english, 2006

30

Thallophilic Tl( i )–Tl( i ) contacts mediated by Tl–aryl interactions. A computational study

Weston, Laura, Pownall, Barnaby T., Mair, Francis S., McDouall, Joseph J. W.

Journal:

Dalton Transactions

Year:

2016

Language:

english

File:

PDF, 1.26 MB

english, 2016

31

Parametrization of a Heitler–London valence bond Hamiltonian from complete-active-space self-consistent-field computations: An application to chemical reactivity

Bernardi, Fernando, Olivucci, Massimo, McDouall, Joseph J. W., Robb, Michael A.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1.15 MB

english, 1988

32

Addition of pnictogen atoms to chromium(ii): synthesis, structure and magnetic properties of a chromium(iv) phosphide and a chromium(iii) arsenide

Reisinger, Sabine, Bodensteiner, Michael, Pineda, Eufemio Moreno, McDouall, Joseph J. W., Scheer, Manfred, Layfield, Richard A.

Journal:

Chemical Science

Year:

2014

Language:

english

File:

PDF, 310 KB

english, 2014

33

CASCI Reference Wave Functions for Multireference Perturbation Theory Built from Hartree−Fock or Kohn−Sham Orbitals

Robinson, David, McDouall, Joseph J. W.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 120 KB

english, 2007

34

High level ab initio and DFT calculations of models of the catalytically active Ni–Fe hydrogenases

Jayapal, Prabha, Robinson, David, Sundararajan, Mahesh, Hillier, Ian H., McDouall, Joseph J. W.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.12 MB

english, 2008

35

An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism

Joseph J.W. McDouall, Michael A. Robb, F. Bernardi

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 559 KB

english, 1986

36

Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules

McDOUALL, JOSEPH J. W.

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 798 KB

english, 2003

37

Directed Lithiation of Pentadienylsilanes

Day, Benjamin M., McDouall, Joseph J. W., Clayden, Jonathan, Layfield, Richard A.

Journal:

Organometallics

Year:

2015

Language:

english

File:

PDF, 759 KB

english, 2015

38

Copper-Catalyzed Borylative Cross-Coupling of Allenes and Imines: Selective Three-Component Assembly of Branched Homoallyl Amines

Rae, James, Yeung, Kay, McDouall, Joseph J. W., Procter, David J.

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 1.24 MB

english, 2016

39

ChemInform Abstract: Dihydrothiophenes Containing Quaternary Stereogenic Centres by Sequential Stereospecific Rearrangements and Ring-Closing Metathesis.

Mingat, Gaelle, McDouall, Joseph J. W., Clayden, Jonathan

Journal:

Year:

2014

Language:

english

File:

PDF, 29 KB

english, 2014

40

Enantioselective cyclizations and cyclization cascades of samarium ketyl radicals

Kern, Nicolas, Plesniak, Mateusz P., McDouall, Joseph J. W., Procter, David J.

Journal:

Nature Chemistry

Year:

2017

Language:

english

File:

PDF, 3.90 MB

english, 2017

41

The transformation of CAS SCF wavefunctions to valence bond space

Joseph J.W. McDouall, M.A. Robb

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 450 KB

english, 1987

42

Structure and bonding in three-coordinate N-heterocyclic carbene adducts of iron(ii) bis(trimethylsilyl)amide

Layfield, Richard A., McDouall, Joseph J. W., Scheer, Manfred, Schwarzmaier, Christoph, Tuna, Floriana

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

43

A simple scaling for combining multiconfigurational wavefunctions with density functionals

Nathaniel O.J Malcolm, Joseph J.W McDouall

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 127 KB

english, 1998

44

CASSCF study of energies and lifetimes of temporary negative ions of CH2Br2, CHClBr2 and CCl3Br

Rogers, David M., McDouall, Joseph J. W.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 170 KB

english, 2000

45

Experimental observation of spin delocalisation onto the aryl-alkynyl ligand in the complexes [Mo(CCAr)(Ph2PCH2CH2PPh2)(η-C7H7)]+ (Ar = C6H5, C6H4-4-F; C7H7 = cycloheptatrienyl): an EPR and ENDOR investigation

Carter, Emma, Collison, David, Edge, Ruth, Fitzgerald, Emma C., Lancashire, Hannah N., Murphy, Damien M., McDouall, Joseph J. W., Sharples, Joseph, Whiteley, Mark W.

Journal:

Dalton Transactions

Year:

2010

Language:

english

File:

PDF, 408 KB

english, 2010

46

C-H Borylation / Cross Coupling Forms Twisted Donor-Acceptor Compounds Exhibiting Donor Dependent Delayed Emission.

Ingleson, Michael, Crossley, Daniel, Kulapichitr, Pakapol, Turner, Michael, McDouall, Joseph, Radcliffe, James, Dunsford, Jay, Vitorica-Yrezabal, Inigo, Kahan, Rachel, Woodward, Adam

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.83 MB

english, 2018

47

Assessment of the Langevin dipoles solvation model for Hartree-Fock wavefunctions

Nathaniel O.J. Malcolm, Joseph J.W. McDouall

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 678 KB

english, 1996

48

An efficient string-based truncation scheme for MCSCF calculations

David M. Rogers, Joseph J.W. McDouall

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 114 KB

english, 1998

49

Potential energy surfaces of cycloaddition reactions

Fernando Bernardi, Andrea Bottoni, Massimo Olivucci, Joseph J.W. McDouall, Michael A. Robb, Glauco Tonachini

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 723 KB

english, 1988

50

Nature of the transition structure for oxygen atom transfer from a hydroperoxide. Theoretical comparison between water oxide and ammonia oxide

Bach, Robert D., Owensby, Amy L., Gonzalez, Carlos, Schlegel, H. Bernhard, McDouall, Joseph J. W.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 1.87 MB

english, 1991

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