List of works - Paul Sherwood

A parallel second-order Møller-Plesset gradient

article by By GRAHAM D. FLETCHER et al published June 1997 in Molecular Physics

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

scientific article published on 3 May 2011

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

scientific article published on 31 July 2012

Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation

article

An embedded cluster study of the formation of water on interstellar dust grains

scientific article published on 23 April 2009

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding

article

Band alignment of rutile and anatase TiO2

article

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

scientific article published in 2011

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 50. Synthesis and crystal structures of the complexes [RuW3(µ-CO)(µ3-η-CO)(µ-CPh)2(µ3-CPh)(CO)2(η-C5H5)3] and [RuW3(µ-CO)(µ3-η-CO){µ-C(Ph)C(O)}(µ-CPh)(

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 55. Coupling of methylene and alkylidyne groups at a trimetal centre; crystal structures of [Ru2W{µ-σ:η-trans-CHC(H)R}(µ-CO)(CO)3(η-C5H5)2(η-C5Me5)]·CH2

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 56. Synthesis of iron–molybdenum compounds; crystal structures of [FeMo(µ-CR)(CO)6(η-C5H5)] and [FeMo2(µ3-RC2R)(CO)6(η-C5H5)2](R = C6H4Me-4)

article published in 1987

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 65. Reactions of the complexes [FeW(µ-CR)(CO)5(η-C5Me5)] and [Fe2W(µ3-CR)(µ-CO)(CO)8(η-C5Me5)](R = C6H4Me-4) with alkynes R′C2R′(R′= Me or Ph); crystal

article

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 69. Reactions of [MoW(CC6H4Me-4)(CO)7(η-C5H5)] with but-2-yne; crystal structures of [MoW{µ-C(C6H4Me-4)C(Me)C(Me)}(CO)3(η-MeC2Me)2(η-C5H5)] and [MoW{µ-C(C

article published in 1988

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 77. Reactions of iron–molybdenum compounds with alkynes; crystal structures of [MoFe{µ-C(C6H4Me-4)C(CHMe)CH2C(Me)C(Me)}(CO)4(η-C5H5)], [MoFe{µ-C(C6H4Me-4)C(C

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 79. Synthesis and reactions of the alkylidynemetal complexes [M(CR)(CO)2(η-C5H5)](R = C6H3Me2-2,6, M = Cr, Mo, or W; R = C6H4Me-2, C6H4OMe-2, or C6H4NMe2-4, M

article

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 91. Steric implications in the reactions of the complexes [M(CR)(CO)2(η-C5H5)](M = Mo or W, R = C6H4Me-4, C6H4OMe-2, or C6H3Me2-2,6) with the compounds [Mo(CO

Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite

scientific article published in March 1997

Computer simulation of zeolite structure and reactivity using embedded cluster methods

DL-FIND: an open-source geometry optimizer for atomistic simulations

scientific article published in October 2009

Deformations in mixed-valence copper(I)-copper(II) polymers

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Designing Intermolecular Interactions between Halogenated Peripheries of Inorganic and Organic Molecules: Electrostatically Directed M-X⋅⋅⋅X′-C Halogen Bonds

article

Donor and acceptor characteristics of native point defects in GaN

Embedded Cluster Model for the ab Initio Study of Broensted Acidity in Zeolites

article

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. ⬇️

scientific article published in July 2014

Et3NH+Co(CO)4-: hydrogen-bonded adduct or simple ion pair? Single-crystal neutron diffraction study at 15 K

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

scientific article published in May 2007

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

Fluoride ligands exhibit marked departures from the hydrogen bond acceptor behavior of their heavier halogen congeners

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

article

From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=qu

scientific article published on 3 December 2001

Full-potential XANES calculations for HCl using SCF electron densities

Germanium-germanium bonding in the high-pressure modification of lithium germanide - a near-Zintl phase

scholarly article by Paul Sherwood & Roald Hoffmann published April 1990 in Journal of the American Chemical Society

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

article

Hydrogen bonding and perhalometallate ions: a supramolecular synthetic strategy for new inorganic materials

scientific article

Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

article

Large scale electronic structure calculations in the study of the condensed phase

Methylene, oxygen, and sulphur addition to a µ-alkylidyne ligand in an iron–molybdenum complex: X-ray crystal structures of [FeMo{µ-σ,η-C(C6H4Me-4)CH2}(µ-CH2)(CO)5(η-C5H5)], [FeMo{µ-η3-C(C6H4Me-4)C(OMe)C(H)}(CO)5(η-C5H5)], and [FeMo{µ-

article

Multiscale methods for macromolecular simulations.

scientific article published on 17 September 2008

Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts

article

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

scientific article published in August 2005

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

scientific article published on 02 January 2019

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

Parallelism in computational chemistry

Point defects in ZnO

article

Py-ChemShell

Software to model complex chemical systems.

QM/MM modelling of the TS-1 catalyst using HPCx

article

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

article

Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models

article

Reactions between µ-alkylidyne iron–molybdenum complexes and but-2-yne: unusually facile C–C bond forming processes accompanied by hydrogen migration between carbon centres

Ruthenium-platinum carbonyl cluster complexes with bridging methylene, methylidyne, and carbido ligands; crystal structures of the compounds [Ru2Pt(μ-CH2)(μ-CO)(CO)2{P(cyclo-C6H11)3}(η-C5H5)2], [Ru2Pt2(μ-H)(μ4-CH)(μ-CO)(CO)2(PPr3i)2(η-C5H5)2],

article published in 1990

Strengthening of N−H···Co Hydrogen Bonds upon Increasing the Basicity of the Hydrogen Bond Acceptor (Co)

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.

scientific article published on 27 February 2008

Superlinearly converging dimer method for transition state search

scientific article published in January 2008

Supramolecular chemistry of halogens: complementary features of inorganic (M-X) and organic (C-X') halogens applied to M-X...X'-C halogen bond formation

scientific article

Synthesis and reactions of phosphido-bridged μ3-alkylidyne clusters; X-ray crystal structures of the complexes [Co2W(μ-PEt2)3(CO)5(η-C5H5)], [Co2W{μ3-C(R)C(Et)C(Et)C(O)}(μ-CO)(CO)4(PPh2{C(Et)CHEt})(η-C5H5)], and [CoW{μ-C(R)C(Et)C(Et)C(OH)}(

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

article

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

article

The Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral Clusters

article

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

scientific article (publication date: 14 October 2011)

The Removal of the Muffin-Tin Approximation and Use of Self-Consistent-Field Electron Densities for Calculating theK-Edge X-Ray Absorption Near-Edge Structure of Chlorine

The carbaborane group η5-C2B9H9Me2as a spectator and non-spectator ligand in di- and tri-metal complex chemistry: X-ray crystal structures of [PPh4][Co2W(µ3-CPh)(CO)8(η5-C2B9H9Me2)].1/2CH2Cl2, [NEt4][FeW(µ-CC6H3Me2-2,6)(CO)5-(η5-C2B9H9Me2)], and

article published in 1987

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

Theoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes †

Transformations of µ-methylene-diruthenium complexes into tetranuclear metal clusters with µ4-methylidyne and µ4-carbido groups: X-ray crystal structures of [Ru2Pt2(µ-H)(µ4-CH)(µ-CO)(CO)2(PPri3)2(η-C5H5)2] and [Ru2Pt2(µ-H)2(µ4-C)(µ-CO)2(PPr

Understanding the Behavior of Halogens as Hydrogen Bond Acceptors

Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations

article by Alex H. de Vries et al published July 1999 in Journal of Physical Chemistry

List of works by Paul Sherwood

A parallel second-order Møller-Plesset gradient

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

Activation of Carbon Dioxide over Zinc Oxide by Localised Electrons

Adsorption energies of NH3 and NH4+ in zeolites. An embedded cluster model including electron correlation

An embedded cluster study of the formation of water on interstellar dust grains

Assignment of the complex vibrational spectra of the hydrogenated ZnO polar surfaces using QM/MM embedding

Band alignment of rutile and anatase TiO2

Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 50. Synthesis and crystal structures of the complexes [RuW3(µ-CO)(µ3-η-CO)(µ-CPh)2(µ3-CPh)(CO)2(η-C5H5)3] and [RuW3(µ-CO)(µ3-η-CO){µ-C(Ph)C(O)}(µ-CPh)(

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 55. Coupling of methylene and alkylidyne groups at a trimetal centre; crystal structures of [Ru2W{µ-σ:η-trans-CHC(H)R}(µ-CO)(CO)3(η-C5H5)2(η-C5Me5)]·CH2

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 56. Synthesis of iron–molybdenum compounds; crystal structures of [FeMo(µ-CR)(CO)6(η-C5H5)] and [FeMo2(µ3-RC2R)(CO)6(η-C5H5)2](R = C6H4Me-4)

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 65. Reactions of the complexes [FeW(µ-CR)(CO)5(η-C5Me5)] and [Fe2W(µ3-CR)(µ-CO)(CO)8(η-C5Me5)](R = C6H4Me-4) with alkynes R′C2R′(R′= Me or Ph); crystal

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 69. Reactions of [MoW(CC6H4Me-4)(CO)7(η-C5H5)] with but-2-yne; crystal structures of [MoW{µ-C(C6H4Me-4)C(Me)C(Me)}(CO)3(η-MeC2Me)2(η-C5H5)] and [MoW{µ-C(C

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 77. Reactions of iron–molybdenum compounds with alkynes; crystal structures of [MoFe{µ-C(C6H4Me-4)C(CHMe)CH2C(Me)C(Me)}(CO)4(η-C5H5)], [MoFe{µ-C(C6H4Me-4)C(C

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 79. Synthesis and reactions of the alkylidynemetal complexes [M(CR)(CO)2(η-C5H5)](R = C6H3Me2-2,6, M = Cr, Mo, or W; R = C6H4Me-2, C6H4OMe-2, or C6H4NMe2-4, M

Chemistry of polynuclear metal complexes with bridging carbene or carbyne ligands. Part 91. Steric implications in the reactions of the complexes [M(CR)(CO)2(η-C5H5)](M = Mo or W, R = C6H4Me-4, C6H4OMe-2, or C6H3Me2-2,6) with the compounds [Mo(CO

Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite

Computer simulation of zeolite structure and reactivity using embedded cluster methods

DL-FIND: an open-source geometry optimizer for atomistic simulations

Deformations in mixed-valence copper(I)-copper(II) polymers

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Designing Intermolecular Interactions between Halogenated Peripheries of Inorganic and Organic Molecules: Electrostatically Directed M-X⋅⋅⋅X′-C Halogen Bonds

Donor and acceptor characteristics of native point defects in GaN

Embedded Cluster Model for the ab Initio Study of Broensted Acidity in Zeolites

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. ⬇️

Et3NH+Co(CO)4-: hydrogen-bonded adduct or simple ion pair? Single-crystal neutron diffraction study at 15 K

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

Fluoride ligands exhibit marked departures from the hydrogen bond acceptor behavior of their heavier halogen congeners

Formation of Heteroatom Active Sites in Zeolites by Hydrolysis and Inversion

From CO2 to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=qu

Full-potential XANES calculations for HCl using SCF electron densities

Germanium-germanium bonding in the high-pressure modification of lithium germanide - a near-Zintl phase

Hybrid QM/MM embedding approach for the treatment of localized surface states in ionic materials

Hydrogen bonding and perhalometallate ions: a supramolecular synthetic strategy for new inorganic materials

Identification and Characterization of Active Sites and Their Catalytic Processes—the Cu/ZnO Methanol Catalyst

Large scale electronic structure calculations in the study of the condensed phase

Methylene, oxygen, and sulphur addition to a µ-alkylidyne ligand in an iron–molybdenum complex: X-ray crystal structures of [FeMo{µ-σ,η-C(C6H4Me-4)CH2}(µ-CH2)(CO)5(η-C5H5)], [FeMo{µ-η3-C(C6H4Me-4)C(OMe)C(H)}(CO)5(η-C5H5)], and [FeMo{µ-

Multiscale methods for macromolecular simulations.

Novel Solid State Hybrid QM/MM Embedding Investigation into Methanol Synthesis over Cu Supported on ZnO Catalysts

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

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

Parallelism in computational chemistry

Point defects in ZnO

Py-ChemShell

QM/MM modelling of the TS-1 catalyst using HPCx

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

Quantum-chemical studies of alkene chemisorption in chabazite: A comparison of cluster and embedded-cluster models

Reactions between µ-alkylidyne iron–molybdenum complexes and but-2-yne: unusually facile C–C bond forming processes accompanied by hydrogen migration between carbon centres

Ruthenium-platinum carbonyl cluster complexes with bridging methylene, methylidyne, and carbido ligands; crystal structures of the compounds [Ru2Pt(μ-CH2)(μ-CO)(CO)2{P(cyclo-C6H11)3}(η-C5H5)2], [Ru2Pt2(μ-H)(μ4-CH)(μ-CO)(CO)2(PPr3i)2(η-C5H5)2],

Strengthening of N−H···Co Hydrogen Bonds upon Increasing the Basicity of the Hydrogen Bond Acceptor (Co)

Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters.

Superlinearly converging dimer method for transition state search

Supramolecular chemistry of halogens: complementary features of inorganic (M-X) and organic (C-X') halogens applied to M-X...X'-C halogen bond formation

Synthesis and reactions of phosphido-bridged μ3-alkylidyne clusters; X-ray crystal structures of the complexes [Co2W(μ-PEt2)3(CO)5(η-C5H5)], [Co2W{μ3-C(R)C(Et)C(Et)C(O)}(μ-CO)(CO)4(PPh2{C(Et)CHEt})(η-C5H5)], and [CoW{μ-C(R)C(Et)C(Et)C(OH)}(

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

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

The Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral Clusters

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

The Removal of the Muffin-Tin Approximation and Use of Self-Consistent-Field Electron Densities for Calculating theK-Edge X-Ray Absorption Near-Edge Structure of Chlorine

The carbaborane group η5-C2B9H9Me2as a spectator and non-spectator ligand in di- and tri-metal complex chemistry: X-ray crystal structures of [PPh4][Co2W(µ3-CPh)(CO)8(η5-C2B9H9Me2)].1/2CH2Cl2, [NEt4][FeW(µ-CC6H3Me2-2,6)(CO)5-(η5-C2B9H9Me2)], and

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

Theoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes †

Transformations of µ-methylene-diruthenium complexes into tetranuclear metal clusters with µ4-methylidyne and µ4-carbido groups: X-ray crystal structures of [Ru2Pt2(µ-H)(µ4-CH)(µ-CO)(CO)2(PPri3)2(η-C5H5)2] and [Ru2Pt2(µ-H)2(µ4-C)(µ-CO)2(PPr

Understanding the Behavior of Halogens as Hydrogen Bond Acceptors

Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations