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1

Toward high-performance computational chemistry: II. A scalable self-consistent field program

Harrison, Robert J., Guest, Martyn F., Kendall, Rick A., Bernholdt, David E., Wong, Adrian T., Stave, Mark, Anchell, James L., Hess, Anthony C., Littlefield, Rik J., Fann, George L., Nieplocha, Jarosl

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 783 KB

english, 1996

2

HPCx: towards capability computing

Mike Ashworth, Ian J. Bush, Martyn F. Guest, Andrew G. Sunderland, Stephen Booth, Joachim Hein, Lorna Smith, Kevin Stratford, Alessandro Curioni

Journal:

Concurrency and Computation: Practice and Experience

Year:

2005

Language:

english

File:

PDF, 345 KB

english, 2005

3

Acceleration of the GAMESS-UK electronic structure package on graphical processing units

Karl A. Wilkinson, Paul Sherwood, Martyn F. Guest, Kevin J. Naidoo

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 458 KB

english, 2011

4

Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism

Alistair P. Rendell, Martyn F. Guest, Rick A. Kendall

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 1.04 MB

english, 1993

5

The electronic structure of CrO3+ and MoO3+ complexes

C.David Garner, Ian H. Hillier, Frank E. Mabbs, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1975

Language:

english

File:

PDF, 259 KB

english, 1975

6

The nature of the metalmetal interaction in tetra-μ-carboxylatochromium(II) systems

C.David Garner, Ian H. Hillier, Martyn F. Guest, Jennifer C. Green, Anthony W. Coleman

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 395 KB

english, 1976

7

Correlation effects and the nature of the metalmetal bond in DI-chromium and DI-molybdenum complexes

Martyn F. Guest, Ian H. Hillier, C. David Garner

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 245 KB

english, 1977

8

Effect of basis-set completeness on the relative importance of triply and quadruply excited configurations in correlation energy calculations

Stephen Wilson, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 468 KB

english, 1980

9

Potential energy curves for the ground and excited states of alh+

Martyn F. Guest, David M. Hirst

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 394 KB

english, 1981

10

The orbital diamagnetic contribution to nuclear spin—spin coupling constants in the first- and second-row hydrides: An AB initio study

Richard E. Overill, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 321 KB

english, 1983

11

The structure and stability of the dications, XH2+itn(X = N, O, P, S)

Susan A. Pope, Ian H. Hillier, Martyn F. Guest, John Kendric

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 270 KB

english, 1983

12

Configuration interaction calculations of the O1s satellite spectrum of Cr(CO)6

Peter C. Ford, Ian H. Hillier, Susan A. Pope, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 308 KB

english, 1983

13

On the structure and stability of the isomers of [CSH3]+

Susan A. Pope, Lan H. Hillier, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 407 KB

english, 1984

14

The valence ionization energies of Ni(CN)42- studied by X-ray emission spectroscopy and by an ab initio green's function calculation

David A. Taylor, Ian H. Hillier, Mark Vincent, Martyn F. Guest, Alastair A. MacDowell, Wolfgang von Niessen, David S. Urch

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 228 KB

english, 1985

15

Pseudopotential calculations of the geometry and ionization energies of palladium(II) acetylacetonate

Neil A. Burton, Ian H. Hillier, Martyn F. Guest, John Kendrick

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 327 KB

english, 1989

16

The methyl, silyl and germyl esters of the pseudo-halogen acids. A comparison of structural data from experimental and ab initio studies

Michael H. Palmer, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 605 KB

english, 1992

17

Assignment of the UV—photoelectron spectra of cyclobutene and its syn- and anti-dimers

Michael H. Palmer, Martyn F. Guest

Journal:

Journal of Molecular Structure

Year:

1987

Language:

english

File:

PDF, 709 KB

english, 1987

18

Theoretical studies of inorganic and organometallic reaction mechanisms. 8. Hydrogen exchange in the β-agostic ethylene complex of cyclopentadienyl rhodium

Zhenyang Lin, Michael B. Hall, Martyn F. Guest, Paul Sherwood

Journal:

Journal of Organometallic Chemistry

Year:

1994

Language:

english

File:

PDF, 708 KB

english, 1994

19

Satellite structure in the 1s photoelectron spectra of CH4, NH3 and H2O, calculated by ab initio methods

David Moncrieff, Ian H. Hillier, Susan A. Pope, Martyn F. Guest

Journal:

Chemical Physics

Year:

1983

Language:

english

File:

PDF, 385 KB

english, 1983

20

Electronically excited states of disulphur dinitride (S2N2) and its conversion to the metallic polymer (SN)x

Michael H. Palmer, Martyn F. Guest

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 584 KB

english, 1986

21

Calculation of the valence ionization energies of Ni(CO)4 and Cr(NO)4

Stephen Smith, Ian H. Hillier, Wolfgang von Niessen, Martyn F. Guest

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 411 KB

english, 1989

22

The electronic states of the azines. III. Pyrimidine, studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration calculations

Michael H. Palmer, Isobel C. Walker, Martyn F. Guest, Andrew Hopkirk

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 1.23 MB

english, 1990

23

The electronic states of the azines. VII. 1,2,4-triazine, studied by photon absorption, near-threshold electron energy loss spectroscopy and ab initio multi-reference configuration interaction calculations

Michael H. Palmer, Isobel C. Walker, Martyn F. Guest, Michele R.F. Siggel

Journal:

Chemical Physics

Year:

1995

Language:

english

File:

PDF, 670 KB

english, 1995

24

A theoretical investigation of the core ionized states of the simple carbenes, CH2, CHF and CF2

David T. Clark, Benjamin J. Cromarty, Antonio Sgamellotti, Martyn F. Guest

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1979

Language:

english

File:

PDF, 872 KB

english, 1979

25

The electronic states of isoxazole studied by VUV absorption, electron energy-loss spectroscopies and ab initio multi-reference configuration interaction calculations

Isobel C Walker, Michael H Palmer, Jacques Delwiche, Søren V Hoffmann, P.Limão Vieora, Nigel J Mason, Martyn F Guest, Marie-Jeanne Hubin-Franskin, J Heinesch, A Giuliani

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 351 KB

english, 2004

26

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Paul Sherwood, Alex H. de Vries, Martyn F. Guest, Georg Schreckenbach, C.Richard A. Catlow, Samuel A. French, Alexey A. Sokol, Stefan T. Bromley, Walter Thiel, Alex J. Turner, Salomon Billeter, Frank

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 680 KB

english, 2003

27

The electronic states and molecular properties of 1,2,3-triazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

Michael H Palmer, Hamish McNab, Isobel C Walker, Martyn F Guest, Michael MacDonald, Michelle R.F Siggel

Journal:

Chemical Physics

Year:

1998

Language:

english

File:

PDF, 302 KB

english, 1998

28

The electronic states of thiophene studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations

Michael H. Palmer, Isobel C. Walker, Martyn F. Guest

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 276 KB

english, 1999

29

Computational chemistry on the FPS-X64 scientific computers

Martyn F. Guest, Robert J. Harrison, Johan H. Lenthe, Lambertus C. H. Corler

Journal:

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

Year:

1987

Language:

english

File:

PDF, 1.84 MB

english, 1987

30

Triple and quadruple excitations and the valence correlation energies of small molecules

Martyn F. Guest, Stephen Wilson

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 311 KB

english, 1980

31

The potential energy curves of BH+

Martyn F. Guest, David M. Hirst

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 353 KB

english, 1981

32

An experimental and theoretical study of the ionization energies of Ru2(O2CCF3)4 and Ru2(O2CCF3)4(NO)2

David L. Clark, Jennifer C. Green, Catherine M. Redfern, Geoffrey E. Quelch, Ian H. Hillier, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 327 KB

english, 1989

33

Pseudopotential calculations of the structure and harmonic frequencies of HSbO3 and HAsO3

Stephen A. Jarrett-Sprague, Ian H. Hillier, Neil A. Burton, Martyn F. Guest

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 254 KB

english, 1990

34

The electronic states of furan studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations

Michael H. Palmer, Isobel C. Walker, Charles C. Ballard, Martyn F. Guest

Journal:

Chemical Physics

Year:

1995

Language:

english

File:

PDF, 1009 KB

english, 1995

35

Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations

Michael H. Palmer, Martyn F. Guest

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 319 KB

english, 2003

36

The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

Michael H. Palmer, Hamish McNab, David Reed, Anne Pollacchi, Isobel C. Walker, Martyn F. Guest, Michele R.F. Siggel

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 1.34 MB

english, 1997

37

The electronic states of pyrrole studied by optical (VUV) absorption, near-threshold electron energy-loss (EEL) spectroscopy and ab initio multi-reference configuration interaction calculations

Michael H. Palmer, Isobel C. Walker, Martyn F. Guest

Journal:

Chemical Physics

Year:

1998

Language:

english

File:

PDF, 257 KB

english, 1998

38

Ab initio potential-energy curves for the molecular ions NeH + and ArH +

Hirst, David M., Guest, Martyn F., Rendell, Alistair P.

Journal:

Molecular Physics

Year:

1992

Language:

english

File:

PDF, 694 KB

english, 1992

39

Electronic structure of the transition-metal nitrates titanium tetranitrate, vanadyl trinitrate, cobalt trinitrate, and copper dinitrate. Studied by low-energy photoelectron spectroscopy and ab initio molecular orbital and scattered wave-X.alpha. calculations

Garner, C. D., Hawksworth, Roger W., Hillier, Ian H., MacDowell, Alistair A., Guest, Martyn F.

Journal:

Journal of the American Chemical Society

Year:

1980

Language:

english

File:

PDF, 1.07 MB

english, 1980

40

One-Year Outcomes in Survivors of the Acute Respiratory Distress Syndrome

Herridge, Margaret S., Cheung, Angela M., Tansey, Catherine M., Matte-Martyn, Andrea, Diaz-Granados, Natalia, Al-Saidi, Fatma, Cooper, Andrew B., Guest, Cameron B., Mazer, C. David, Mehta, Sangeeta, S

Journal:

Boston Medical and Surgical Journal

Year:

2003

Language:

english

File:

PDF, 126 KB

english, 2003

41

The electronically excited and ionic states of sulphur dioxide: an ab initio molecular orbital CI study and comparison with spectral data

Palmer *, Michael H., Shaw, David A., Guest, Martyn F.

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 484 KB

english, 2005

42

The GAMESS-UK electronic structure package: algorithms, developments and applications

Guest *, Martyn F., Bush, Ian J., Van Dam, Huub J. J., Sherwood, Paul, Thomas, Jens M. H., Van Lenthe, Joop H., Havenith, Remco W. A., Kendrick, John

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 943 KB

english, 2005

43

Ab initio potential energy curves for SH

Hirst, David M., Guest, Martyn F.

Journal:

Molecular Physics

Year:

1982

Language:

english

File:

PDF, 415 KB

english, 1982

44

Equilibrium and activation energetics, and molecular structures in the water-catalysed lactim?lactam tautomerism of 2-pyridone: an ab initio molecular orbital study

Field, Martin J., Hillier, Ian H., Guest, Martyn F.

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1984

Language:

english

File:

PDF, 180 KB

english, 1984

45

Book Reviews

Jensen, Tim, Schaefer, Nancy A., Deacy, Christopher, Martin, Bernice, Manders, Gary, Bratton, Mark, Key Chapple, Christopher, Percy, Martyn, Swatos, William H., Guest, Mathew, Davies, Christie, Albert

Journal:

Journal of Contemporary Religion

Year:

2010

Language:

english

File:

PDF, 246 KB

english, 2010

46

Long Bonds and Short Barriers: Ionization and Isomerization of Alkyl Nitriles

Mayer, Paul M., Guest, Martyn F., Cooper, Louise, Shpinkova, Larisa G., Rennie, Emma E., Holland, David M. P., Shaw, David A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.35 MB

english, 2010

47

Explanation of the unexpected differences in the ground states of dimethyl- and dichlorobis[1,2-bis(dimethylphosphino)ethane]titanium

Simpson, Charles Q., Hall, Michael B., Guest, Martyn F.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 740 KB

english, 1991

48

Methyl t -Butyl Ether and Methyl Trimethylsilyl Ether Ions Dissociate near Their Ionization Thresholds: A TPES, TPEPICO, RRKM, and G3 Investigation

Rennie, Emma E., Cooper, Louise, Shpinkova, Larisa G., Holland, David M. P., Shaw, David A., Guest, Martyn F., Mayer, Paul M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 517 KB

english, 2009

49

Theoretical studies of inorganic and organometallic reaction mechanisms. 3. The origin of the difference in the barrier for the kinetic and thermodynamic products for the oxidative addition of dihydrogen to a square-planar iridium complex

Sargent, Andrew L., Hall, Michael B., Guest, Martyn F.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.15 MB

english, 1992

50

On the performance of molecular dynamics applications on current high-end systems

Hein, Joachim, Reid, Fiona, Smith, Lorna, Bush, Ian, Guest, Martyn, Sherwood, Paul

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2005

Language:

english

File:

PDF, 272 KB

english, 2005

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