List of works - Niall J. English

A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

scientific article published on 31 December 2019

A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide

scientific article published on 2 March 2011

Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics

scientific article published on 01 October 2019

Amplitude effects on seismic velocities: How low can we go?

scientific article published on 01 February 2019

Application of statistical techniques for elucidating flow cytometric data of batch and fed-batch cultures.

scientific article

Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole.

scientific article published in July 2013

Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals - a theoretical study

scientific article published on 17 September 2019

Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach

scientific article published on 24 June 2011

Calculation of binding affinities of HIV-1 RT and beta-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches

scientific article published on 10 August 2007

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

scientific article published in July 2017

Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights

scientific article published on February 2016

Communication: influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: dipolar effects and debunking memory.

scientific article published in April 2015

Comparative studies for evaluation of CO₂ fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

scientific article published on 08 February 2013

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study

scientific article published on 01 February 2019

Coupling of translational and rotational motion in chiral liquids in electromagnetic and circularly polarised electric fields

scientific article published on 01 March 2012

Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water-Ice

scientific article published on 14 May 2019

Defects are needed for fast photo-induced electron transfer from a nanocrystal to a molecule: time-domain ab initio analysis

scientific article published on 6 December 2013

Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study

scientific article published on 01 March 2007

Density equalisation in supercooled high- and low-density water mixtures

scientific article published in August 2013

Density fluctuations in liquid water

scientific article published on 18 January 2011

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

scientific article published on 01 June 2012

Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: molecular dynamics and quantum chemical studies

scientific article published on 01 October 2012

Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

scientific article

Does Local Structure Bias How a Crystal Nucleus Evolves?

article

Dynamical and energetic properties of hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

scientific article published on 03 October 2011

Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

scientific article published on 01 January 2012

Dynamical properties of hydrogen sulphide motion in its clathrate hydrate from ab initio and classical isobaric-isothermal molecular dynamics

scientific article published on 10 March 2011

Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide

scientific article published on 13 February 2012

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic.

scientific article

Electro-suppression of water nano-droplets' solidification in no man's land: Electromagnetic fields' entropic trapping of supercooled water.

scientific article published in January 2018

Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions

scientific article published on 15 September 2009

Electromagnetic-field effects on structure and dynamics of amyloidogenic peptides

scientific article published in February 2016

Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods

scientific article published on 13 October 2011

Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics

scientific article

Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores' passage to the fluid phase

scientific article published on 01 July 2018

Engineering Peptides to Catalyze and Control Stabilization of Gas Hydrates: Learning From Nature

scientific article published on 17 June 2020

Fabrication of nano-structured TiO2 coatings using a microblast deposition technique

First‐principles calculation of electronic structure of V‐doped anatase TiO2 ⬇️

scientific article published on August 23, 2010

Functional assessment for predicting charge-transfer excitations of dyes in complexed state: a study of triphenylamine-donor dyes on titania for dye-sensitized solar cells

scientific article published on 05 March 2013

Gas hydrates in sustainable chemistry

scientific article published on 22 June 2020

Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields

scientific article published in July 2017

Highly ordered nanorod assemblies extending over device scale areas and in controlled multilayers by electrophoretic deposition.

scientific article

Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study

scientific article published on 14 July 2016

Human aquaporin 4 gating dynamics in dc and ac electric fields: a molecular dynamics study

scientific article published on 01 February 2011

Human aquaporin 4 gating dynamics under and after nanosecond-scale static and alternating electric-field impulses: a molecular dynamics study of field effects and relaxation

scientific article

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

scientific article published on 01 December 2018

Hybrid density functional theory description of N- and C-doping of NiO

scientific article published on 01 June 2011

Hydrogen bond perturbation in hen egg white lysozyme by external electromagnetic fields: a nonequilibrium molecular dynamics study

scientific article published in December 2010

Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study

scientific article published in December 2016

Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights.

scientific article published in October 2015

Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study

scientific article

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study

scholarly article in Physical Review B, vol. 86 no. 11, September 2012

Kinetic study on electro-nucleation of water in a heterogeneous propane nano-bubble system to form polycrystalline ice Ic

scientific article published on 01 August 2020

Magnetic-Field Manipulation of Naturally Occurring Microbial Chiral Peptides to Regulate Gas-Hydrate Formation

scientific article published on 13 October 2020

Massive generation of metastable bulk nanobubbles in water by external electric fields

scientific article published on 03 April 2020

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: insights into heterogeneous nucleation

scientific article published on 01 May 2014

Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: incipient-nucleation behavior and role of system size

scientific article published on 21 September 2015

Massively parallel molecular-dynamics simulation of ice crystallisation and melting: the roles of system size, ensemble, and electrostatics

scientific article published in December 2014

Mechanism of atmospheric CO2 fixation in the cavities of a dinuclear cryptate

scientific article published on 11 April 2012

Mechanisms for thermal conduction in hydrogen hydrate

scientific article published in January 2012

Mechanisms for thermal conduction in methane hydrate

scientific article published on 30 June 2009

Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration ⬇️

article

Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis

scientific article published on 18 August 2014

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

scientific article published in September 2013

Molecular dynamics study of thermal-driven methane hydrate dissociation

scientific article published on 01 August 2009

Molecular-dynamics simulations of methane hydrate dissociation

scientific article published on 01 December 2005

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

scientific article published in March 2018

Near-microsecond human aquaporin 4 gating dynamics in static and alternating external electric fields: Non-equilibrium molecular dynamics

scientific article published in August 2016

New Insights into the Band‐Gap Narrowing of (N, P)‐Codoped TiO2 from Hybrid Density Functional Theory Calculations ⬇️

scientific article published on 04 August 2011

Non-equilibrium molecular-dynamics study of electromagnetic-field-induced propane-hydrate dissociation

scientific article published on 01 September 2018

Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme

scientific article published on 01 July 2009

Novel Superstructure-Phase Two-Dimensional Material 1T-VSe2 at High Pressure

scientific article published on 27 December 2019

On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid

scientific article

Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining

scientific article published on 15 March 2019

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

scientific article published in November 2016

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges.

scientific article published on May 2015

Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics.

scientific article published in November 2016

Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study

scientific article published in July 2014

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

Photo-induced charge separation across the graphene-TiO2 interface is faster than energy losses: a time-domain ab initio analysis

scientific article published on 21 August 2012

Possibility of realizing superionic ice VII in external electric fields of planetary bodies

scientific article published on 22 May 2020

Prediction of Henry's Law Constants via group-specific quantitative structure property relationships

scientific article published on 17 January 2015

Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study

article

Pressure-Induced Densification of Ice Ih under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models

scientific article published on 31 August 2018

Process control of particle deposition systems using acoustic and electrical response signals

Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects

scientific article published on 6 December 2016

Revisiting Verhulst and Monod models: analysis of batch and fed-batch cultures

scientific article published on 5 April 2014

Role of Hydration Layer in Dynamical Transition in Proteins: Insights from Translational Self-Diffusivity

scientific article published on 16 November 2016

Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes

scientific article published on 01 September 2009

Structural and dynamical properties of methane clathrate hydrates

scientific article

Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

scientific article published in April 2016

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics

scientific article published on 01 March 2018

Ternary structure reveals mechanism of a membrane diacylglycerol kinase

scientific article

Theoretical studies of separation of cis-trans isomers using dinuclear (Cu(2+)- and Zn(2+)-based) cryptates

scientific article published on 27 June 2014

Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields

scientific article published in June 2004

Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration

scientific article published on 20 October 2014

Thermal conductivity of methane hydrate from experiment and molecular simulation

scientific article published on 30 October 2007

Thermodynamic evaluation of inhibitors for methane-hydrate formation

scientific article published in 2022

Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage

scientific article

Transprotein-Electropore Characterization: A Molecular Dynamics Investigation on Human AQP4

scientific article published on 13 November 2018

Tweaking the Electronic and Optical Properties of α-MoO3 by Sulphur and Selenium Doping - a Density Functional Theory Study.

scientific article published on 4 July 2018

Verhulst and stochastic models for comparing mechanisms of MAb productivity in six CHO cell lines

scientific article published on 26 August 2015

Very different responses to electromagnetic fields in binary ionic liquid-water solutions

scientific article published in July 2009

List of works by Niall J. English

A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide

Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics

Amplitude effects on seismic velocities: How low can we go?

Application of statistical techniques for elucidating flow cytometric data of batch and fed-batch cultures.

Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole.

Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals - a theoretical study

Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach

Calculation of binding affinities of HIV-1 RT and beta-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights

Communication: influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: dipolar effects and debunking memory.

Comparative studies for evaluation of CO₂ fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study

Coupling of translational and rotational motion in chiral liquids in electromagnetic and circularly polarised electric fields

Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water-Ice

Defects are needed for fast photo-induced electron transfer from a nanocrystal to a molecule: time-domain ab initio analysis

Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study

Density equalisation in supercooled high- and low-density water mixtures

Density fluctuations in liquid water

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: molecular dynamics and quantum chemical studies

Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

Does Local Structure Bias How a Crystal Nucleus Evolves?

Dynamical and energetic properties of hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

Dynamical properties of hydrogen sulphide motion in its clathrate hydrate from ab initio and classical isobaric-isothermal molecular dynamics

Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic.

Electro-suppression of water nano-droplets' solidification in no man's land: Electromagnetic fields' entropic trapping of supercooled water.

Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions

Electromagnetic-field effects on structure and dynamics of amyloidogenic peptides

Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods

Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics

Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores' passage to the fluid phase

Engineering Peptides to Catalyze and Control Stabilization of Gas Hydrates: Learning From Nature

Fabrication of nano-structured TiO2 coatings using a microblast deposition technique

First‐principles calculation of electronic structure of V‐doped anatase TiO2 ⬇️

Functional assessment for predicting charge-transfer excitations of dyes in complexed state: a study of triphenylamine-donor dyes on titania for dye-sensitized solar cells

Gas hydrates in sustainable chemistry

Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields

Highly ordered nanorod assemblies extending over device scale areas and in controlled multilayers by electrophoretic deposition.

Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study

Human aquaporin 4 gating dynamics in dc and ac electric fields: a molecular dynamics study

Human aquaporin 4 gating dynamics under and after nanosecond-scale static and alternating electric-field impulses: a molecular dynamics study of field effects and relaxation

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study

Hybrid density functional theory description of N- and C-doping of NiO

Hydrogen bond perturbation in hen egg white lysozyme by external electromagnetic fields: a nonequilibrium molecular dynamics study

Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study

Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights.

Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study

Kinetic study on electro-nucleation of water in a heterogeneous propane nano-bubble system to form polycrystalline ice Ic

Magnetic-Field Manipulation of Naturally Occurring Microbial Chiral Peptides to Regulate Gas-Hydrate Formation

Massive generation of metastable bulk nanobubbles in water by external electric fields

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: insights into heterogeneous nucleation

Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: incipient-nucleation behavior and role of system size

Massively parallel molecular-dynamics simulation of ice crystallisation and melting: the roles of system size, ensemble, and electrostatics

Mechanism of atmospheric CO2 fixation in the cavities of a dinuclear cryptate

Mechanisms for thermal conduction in hydrogen hydrate

Mechanisms for thermal conduction in methane hydrate

Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration ⬇️

Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

Molecular dynamics study of thermal-driven methane hydrate dissociation

Molecular-dynamics simulations of methane hydrate dissociation

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

Near-microsecond human aquaporin 4 gating dynamics in static and alternating external electric fields: Non-equilibrium molecular dynamics

New Insights into the Band‐Gap Narrowing of (N, P)‐Codoped TiO2 from Hybrid Density Functional Theory Calculations ⬇️

Non-equilibrium molecular-dynamics study of electromagnetic-field-induced propane-hydrate dissociation

Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme

Novel Superstructure-Phase Two-Dimensional Material 1T-VSe2 at High Pressure

On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid

Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges.

Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics.

Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study

Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study