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An Algorithm for Adaptive QC/MM Simulations

Journal of chemical theory and computation, 2017-05, Vol.13 (5), p.2342-2351

Field, Martin J

2017

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The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials

Journal of chemical theory and computation, 2008-07, Vol.4 (7), p.1151-1161

Field, Martin J

2008

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Proton‐Reduction Reaction Catalyzed by Homoleptic Nickel–bis‐1,2‐dithiolate Complexes: Experimental and Theoretical Mechanistic Investigations

ChemCatChem, 2017-06, Vol.9 (12), p.2308-2317

2017

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A Computational Study of the Mechanism of Hydrogen Evolution by Cobalt(Diimine-Dioxime) Catalysts

Chemistry : a European journal, 2013-11, Vol.19 (45), p.15166-15174

2013

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Structural characterization of IrisFP, an optical highlighter undergoing multiple photo-induced transformations

Proceedings of the National Academy of Sciences - PNAS, 2008-11, Vol.105 (47), p.18343-18348

2008

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Density Fitting for QC/MM Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-09, Vol.126 (36), p.6348-6357

Field, Martin J.

2022

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pDynamo3 Molecular Modeling and Simulation Program

Journal of chemical information and modeling, 2022-12, Vol.62 (23), p.5849-5854

Field, Martin J.

2022

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A nickel–manganese catalyst as a biomimic of the active site of NiFe hydrogenases: a combined electrocatalytical and DFT mechanistic study

Energy & environmental science, 2011-01, Vol.4 (7), p.2417-2427

2011

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Catalytic hydrogen production by a Ni-Ru mimic of NiFe hydrogenases involves a proton-coupled electron transfer step

Chemical communications (Cambridge, England), 2013-06, Vol.49 (44), p.5004-5006

2013

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Intrinsic Dynamics in ECFP and Cerulean Control Fluorescence Quantum Yield

Biochemistry (Easton), 2009-10, Vol.48 (42), p.10038-10046

2009

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Simulating enzyme reactions: Challenges and perspectives

Journal of computational chemistry, 2002-01, Vol.23 (1), p.48-58

Field, Martin J.

2002

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Cyclopentadienyl Ruthenium-Nickel Catalysts for Biomimetic Hydrogen Evolution: Electrocatalytic Properties and Mechanistic DFT Studies

Chemistry : a European journal, 2009-09, Vol.15 (37), p.9350-9364

2009

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Electrocatalytic Hydrogen Evolution with a Cobalt Complex Bearing Pendant Proton Relays: Acid Strength and Applied Potential Govern Mechanism and Stability

Journal of the American Chemical Society, 2020-01, Vol.142 (1), p.274-282

2020

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Combined Experimental–Theoretical Characterization of the Hydrido-Cobaloxime [HCo(dmgH)2(PnBu3)]

Inorganic chemistry, 2012-07, Vol.51 (13), p.7087-7093

2012

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Force-induced chemical reactions on the metal centre in a single metalloprotein molecule

Nature communications, 2015-06, Vol.6 (1), p.7569-7569, Article 7569

2015

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Editing Mechanism of Aminoacyl-tRNA Synthetases Operates by a Hybrid Ribozyme/Protein Catalyst

Journal of the American Chemical Society, 2010-03, Vol.132 (8), p.2751-2758

2010

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The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials

Journal of computational chemistry, 2000-09, Vol.21 (12), p.1088-1100

2000

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Artificial Hydrogenases Based on Cobaloximes and Heme Oxygenase

ChemPlusChem (Weinheim, Germany), 2016-10, Vol.81 (10), p.1083-1089

2016

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A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

The journal of physical chemistry. B, 2009-05, Vol.113 (20), p.7315-7321

2009

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A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-06, Vol.102 (24), p.4714-4721

1998

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Copper molybdenum sulfide: a new efficient electrocatalyst for hydrogen production from water

Energy & environmental science, 2012-10, Vol.5 (10), p.8912-8916

2012

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Technical advances in molecular simulation since the 1980s

Archives of biochemistry and biophysics, 2015-09, Vol.582, p.3-9

Field, Martin J.

2015

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Experimental and Theoretical Insight into Electrocatalytic Hydrogen Evolution with Nickel Bis(aryldithiolene) Complexes as Catalysts

Inorganic chemistry, 2016-01, Vol.55 (2), p.432-444

2016

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Improving the efficiency of the NEB reaction path finding algorithm

Journal of computational chemistry, 2008-01, Vol.29 (1), p.139-143

2008

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A QM/MM study of proton transport pathways in a [NiFe] hydrogenase

Proteins, structure, function, and bioinformatics, 2008-10, Vol.73 (1), p.195-203

2008

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An Algorithm for Adaptive QC/MM Simulations

The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials

Proton‐Reduction Reaction Catalyzed by Homoleptic Nickel–bis‐1,2‐dithiolate Complexes: Experimental and Theoretical Mechanistic Investigations

A Computational Study of the Mechanism of Hydrogen Evolution by Cobalt(Diimine-Dioxime) Catalysts

Structural characterization of IrisFP, an optical highlighter undergoing multiple photo-induced transformations

Density Fitting for QC/MM Interactions

pDynamo3 Molecular Modeling and Simulation Program

A nickel–manganese catalyst as a biomimic of the active site of NiFe hydrogenases: a combined electrocatalytical and DFT mechanistic study

Catalytic hydrogen production by a Ni-Ru mimic of NiFe hydrogenases involves a proton-coupled electron transfer step

Intrinsic Dynamics in ECFP and Cerulean Control Fluorescence Quantum Yield

Simulating enzyme reactions: Challenges and perspectives

Cyclopentadienyl Ruthenium-Nickel Catalysts for Biomimetic Hydrogen Evolution: Electrocatalytic Properties and Mechanistic DFT Studies

Electrocatalytic Hydrogen Evolution with a Cobalt Complex Bearing Pendant Proton Relays: Acid Strength and Applied Potential Govern Mechanism and Stability

Combined Experimental–Theoretical Characterization of the Hydrido-Cobaloxime [HCo(dmgH)2(PnBu3)]

Force-induced chemical reactions on the metal centre in a single metalloprotein molecule

Editing Mechanism of Aminoacyl-tRNA Synthetases Operates by a Hybrid Ribozyme/Protein Catalyst

The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials

Artificial Hydrogenases Based on Cobaloximes and Heme Oxygenase

A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

Copper molybdenum sulfide: a new efficient electrocatalyst for hydrogen production from water

Technical advances in molecular simulation since the 1980s

Experimental and Theoretical Insight into Electrocatalytic Hydrogen Evolution with Nickel Bis(aryldithiolene) Complexes as Catalysts

Improving the efficiency of the NEB reaction path finding algorithm

A QM/MM study of proton transport pathways in a [NiFe] hydrogenase

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