Lista de obras - Niall J English - Dominio Público Uruguay

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

artículo científico publicado en 2019

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

artículo científico publicado en 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.

artículo científico publicado en 2013

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

artículo científico publicado en 2013

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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2013

Density fluctuations in liquid water

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2013

Does Local Structure Bias How a Crystal Nucleus Evolves?

article

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2018

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

artículo científico publicado en 2018

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

artículo científico publicado en 2009

Electromagnetic-field effects on structure and dynamics of amyloidogenic peptides

artículo científico publicado en 2016

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

artículo científico publicado en 2011

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

artículo científico publicado en 2017

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 ⬇️

artículo científico publicado el 23 de agosto de 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

artículo científico publicado en 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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2018

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

artículo científico publicado en 2011

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

artículo científico publicado en 2010

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

artículo científico publicado en 2016

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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

Mechanisms for thermal conduction in hydrogen hydrate

artículo científico publicado en 2012

Mechanisms for thermal conduction in methane hydrate

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

Molecular dynamics study of thermal-driven methane hydrate dissociation

artículo científico publicado en 2009

Molecular-dynamics simulations of methane hydrate dissociation

artículo científico publicado en 2005

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

artículo científico publicado en 2018

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

artículo científico publicado en 2016

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

artículo científico publicado el 4 de agosto de 2011

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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2017

Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining

artículo científico publicado en 2019

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

artículo científico publicado en 2016

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

artículo científico

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

Structural and dynamical properties of methane clathrate hydrates

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 2004

Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration

artículo científico publicado en 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

artículo científico publicado en 2022

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

artículo científico publicado en 2014

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

artículo científico publicado en 2018

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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

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

artículo científico publicado en 2009

Lista de obras de 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