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M. Guest · SciRah

Researcher profile · Semantic Scholar

M. Guest

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M. Guest — researcher profile on SciRah

h-index: 37
Works: 248
Citations: 5,118

Most-cited papers

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
P. Sherwood, A. D. de Vries, M. Guest, G. Schreckenbach +19 more
2003747 citations
Semantic Scholar
High-Performance Computing
Rob Allan, M. Guest, D. Henty
201288 citations
Semantic Scholar
The electronic states of furan studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations
M. Palmer, I. Walker, Charles C. Ballard, M. Guest
199581 citations
Semantic Scholar
Parallel computational chemistry made easier: The development of NWChem
D. Bernholdt, E. Aprá, H. Früchtl, M. Guest +11 more
199571 citations
Semantic Scholar
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
M. Palmer, I. Walker, M. Guest
199965 citations
Semantic Scholar
Ab initio predictions of structural and optical response properties of Na+n clusters: Interpretation of depletion spectra at low temperature
V. Bonačić-Koutecký, J. Pittner, C. Fuchs, Piercarlo Fantucci +2 more
199663 citations
Semantic Scholar
An overview of FPGAs and FPGA programming; initial experiences at Daresbury
R. Wain, I. Bush, M. Guest, M. Deegan +2 more
200652 citations
Semantic Scholar
Ab initio CI study of the electronic structure and geometry of neutral and cationic hydrogenated lithium clusters. Predictions and interpretation of measured properties
V. Bonačić-Koutecký, J. Gaus, M. Guest, L. Češpiva +1 more
199352 citations
Semantic Scholar
Quantum molecular interpretation of the absorption spectra of Na5, Na6, and Na7 clusters
V. Bonačić-Koutecký, J. Pittner, C. Scheuch, M. Guest +1 more
199252 citations
Semantic Scholar
Acceleration of the GAMESS‐UK electronic structure package on graphical processing units
Karl A. Wilkinson, P. Sherwood, M. Guest, Kevin J. Naidoo
2011Journal of Computational Chemistry49 citations
Semantic Scholar
Toward high‐performance computational chemistry: II. A scalable self‐consistent field program
R. Harrison, M. Guest, R. Kendall, D. Bernholdt +15 more
1996Journal of Computational Chemistry49 citations
Semantic Scholar
QM/MM modelling of the TS-1 catalyst using HPCx
Judy To, P. Sherwood, A. Sokol, I. Bush +4 more
200643 citations
Semantic Scholar
Theoretical study on the excited and ionized states of titanium tetrachloride
H. Nakatsuji, M. Ehara, M. Palmer, M. Guest
199242 citations Open access
Semantic Scholar
Enigma of H3+ dissociative recombination
D. R. Bates, M. Guest, R. Kendall
199341 citations
Semantic Scholar
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
A. L. Sargent, M. Hall, M. Guest
199139 citations
Semantic Scholar
Distributed data parallel coupled‐cluster algorithm: Application to the 2‐hydroxypyridine/2‐pyridone tautomerism
Alistair P. Rendell, M. Guest, R. Kendall
1993Journal of Computational Chemistry37 citations
Semantic Scholar
The eletronic states of the azines. III, Pyrimidine, studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration calculations
M. Palmer, I. Walker, M. Guest, A. Hopkirk
199034 citations
Semantic Scholar
VARIABLE PHOTON ENERGY PHOTOELECTRON-SPECTROSCOPY OF OSO4 AND PSEUDOPOTENTIAL CALCULATIONS OF THE VALENCE IONIZATION ENERGIES OF OSO4 AND RUO4
J. Green, M. Guest, I. H. Hillier, S. A. Jarrett-Sprague +3 more
199231 citations
Semantic Scholar
On the performance of molecular dynamics applications on current high-end systems
J. Hein, Fiona Reid, L. Smith, I. Bush +2 more
2005Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences29 citations
Semantic Scholar
The electronic states of isoxazole studied by VUV absorption, electron energy-loss spectroscopies and ab initio multi-reference configuration interaction calculations
I. Walker, M. Palmer, J. Delwiche, S. Hoffmann +6 more
200428 citations
Semantic Scholar
Ab initio Hartree-Fock molecular dynamics with parallel processing: application to small neutral and charged Lin clusters
P. Fantucci, V. Bonačić-Koutecký, J. Jellinek, M. Wiechert +2 more
199627 citations
Semantic Scholar
Tautomeric equilibria in 3- and 5-hydroxyisoxazole in the gas phase and in aqueous solution: a test of molecular dynamics and continuum models of solvation
S. Woodcock, D. Green, M. Vincent, I. H. Hillier +2 more
199225 citations
Semantic Scholar
Assessing distribution network hosting capacity with the addition of soft open points
Lee J. Thomas, Alasdair Burchill, Daniel J. Rogers, M. Guest +1 more
201623 citations Open access
Semantic Scholar
The electronically excited and ionic states of sulphur dioxide: an ab initio molecular orbital CI study and comparison with spectral data
M. Palmer, D. Shaw, M. Guest
200523 citations
Semantic Scholar
Ab initio configuration interaction study of excited states of LiNa3 and Li2Na2 clusters: Interpretation of absorption spectra
V. Bonačić-Koutecký, J. Gaus, M. Guest, J. Koutecký
199223 citations
Semantic Scholar
On the performance of a highly-scalable Computational Fluid Dynamics code on AMD, ARM and Intel processors
Pablo Ouro, Unai Lopez-Novoa, M. Guest
2020Computer Physics Communications22 citations Open access
Semantic Scholar
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
M. Palmer, H. Mcnab, D. Reed, Anne Pollacchi +3 more
199722 citations
Semantic Scholar
A combined density functional theory/molecular mechanics formalism and its application to small water clusters
X. Long, J. B. Nicholas, M. Guest, R. Ornstein
199720 citations
Semantic Scholar
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
M. Palmer, H. Mcnab, I. Walker, M. Guest +2 more
199818 citations
Semantic Scholar
Explanation of the unexpected differences in the ground states of dimethyl- and dichlorobis(1,2-bis(dimethylphosphino)ethane)titanium
C. Q. Simpson, M. Hall, M. Guest
199117 citations
Semantic Scholar
DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology
M. Guest, A. Elena, A. B. G. Chalk
2019Molecular Simulation16 citations Open access
Semantic Scholar
Does tetrahydrofuran ring open upon ionization and dissociation? A TPES and TPEPICO investigation.
P. Mayer, M. Guest, L. Cooper, L. G. Shpinkova +3 more
2009Journal of Physical Chemistry A16 citations
Semantic Scholar
Ab initio potential-energy curves for the molecular ions NeH+ and ArH+
D. M. Hirst, M. Guest, Alistair P. Rendell
199216 citations
Semantic Scholar
An ab initio configuration interaction study of the reaction between small lithium clusters (Li4, Li6) and H2 molecule
K. Przybylski, J. Koutecký, V. Bonačić-Koutecký, P. von Raguéschleyer +1 more
199116 citations
Semantic Scholar
Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations
M. Palmer, M. Guest
200315 citations
Semantic Scholar
The valence shell electronic states of trimethylene sulphide studied by photoabsorption and ab initio multireference configuration interaction calculations
I. Walker, D. M. P. Holland, D. Shaw, I. McEwen +1 more
200813 citations
Semantic Scholar
A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5
D. M. P. Holland, D. Shaw, I. Walker, I. McEwen +2 more
200512 citations
Semantic Scholar
Calculations of the structures, stabilities, Raman spectra, and NMR spectra of cadmium halide hydroxide (CdCln(OH2)a2-n, CdBrn(OH2)a2-n), and zinc chloride hydroxide (ZnCln(OH2)a2-n) species in aqueous solution
P. Butterworth, I. H. Hillier, N. A. Burton, D. Vaughan +2 more
199211 citations
Semantic Scholar
Hybrid Message-Passing and Shared-Memory Programming in a Molecular Dynamics Application On Multicore Clusters
M. Chorley, D. Walker, M. Guest
2009The international journal of high performance computing applications10 citations Open access
Semantic Scholar
The electronic structure of transition metal complexes containing organic ligands
J. Connor, L. M. R. Derrick, I. H. Hillier, M. Guest +1 more
200610 citations
Semantic Scholar
HPCx: towards capability computing
M. Ashworth, I. Bush, M. Guest, A. Sunderland +5 more
2005Concurrency Practice and Experience10 citations
Semantic Scholar
An experimental and theoretical study of the ionization energies of Ru2(O2CCF3)4 and Ru2(O2CCF3)4(NO)2
D. L. Clark, J. Green, Catherine M. Redfern, G. E. Quelch +2 more
198910 citations
Semantic Scholar
The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations
I. Walker, D. M. P. Holland, D. Shaw, I. McEwen +1 more
20079 citations
Semantic Scholar
The methyl, silyl and germyl esters of the pseudo-halogen acids. A comparison of structural data from experimental and ab initio studies
M. Palmer, M. Guest
19929 citations
Semantic Scholar
Large scale electronic structure calculations in the study of the condensed phase
H. V. Van Dam, M. Guest, P. Sherwood, Jens M. H. Thomas +4 more
20068 citations Open access
Semantic Scholar
High-performance computing in chemistry: NW Chem
M. Guest, E. Aprá, D. Bernholdt, H. Früchtl +11 more
1996Future generations computer systems8 citations
Semantic Scholar
The geometric structures and optical response properties of small NanMg clusters
V. Bonačić-Koutecký, L. Češpiva, P. Fantucci, C. Fuchs +3 more
19948 citations
Semantic Scholar
Long bonds and short barriers: ionization and isomerization of alkyl nitriles.
P. Mayer, M. Guest, L. Cooper, L. G. Shpinkova +3 more
2010Journal of Physical Chemistry A7 citations
Semantic Scholar
The rotational spectrum and theoretical study of a dinuclear complex, MnRe(CO)(10).
C. Tanjaroon, Kristen S Keck, S. Kukolich, M. Palmer +1 more
2004Journal of Chemical Physics7 citations Open access
Semantic Scholar
Theoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes†
S. Fantacci, N. Re, M. Rosi, A. Sgamellotti +3 more
19977 citations
Semantic Scholar

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