Niall English - Publications

Affiliations: 
University College Dublin, Dublin, County Dublin, Ireland 

143 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Keshavarz L, Ghaani MR, English NJ. The Importance of Precursors and Modification Groups of Aerogels in CO Capture. Molecules (Basel, Switzerland). 26. PMID 34443610 DOI: 10.3390/molecules26165023  1
2021 Ghaani MR, Catti M, English NJ. In Situ Synchrotron X-ray Diffraction Studies of Hydrogen-Desorption Properties of 2LiBH-MgFeH Composite. Molecules (Basel, Switzerland). 26. PMID 34443441 DOI: 10.3390/molecules26164853  1
2021 Krishnan Y, Ghaani MR, English NJ. Hydrogen and Deuterium Molecular Escape from Clathrate Hydrates: "Leaky" Microsecond-Molecular-Dynamics Predictions. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 8430-8439. PMID 34276853 DOI: 10.1021/acs.jpcc.1c00987  1
2021 Futera Z, English NJ. Water Breakup at FeO-Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters. 6818-6826. PMID 34270253 DOI: 10.1021/acs.jpclett.1c01479  1
2020 Ghaani MR, English NJ, Allen CCR. Magnetic-Field Manipulation of Naturally Occurring Microbial Chiral Peptides to Regulate Gas-Hydrate Formation. The Journal of Physical Chemistry Letters. 9079-9085. PMID 33047960 DOI: 10.1021/acs.jpclett.0c02347  1
2020 Ghaani MR, English NJ. Kinetic study on electro-nucleation of water in a heterogeneous propane nano-bubble system to form polycrystalline ice I. The Journal of Chemical Physics. 153: 084501. PMID 32872892 DOI: 10.1063/5.0017929  1
2020 Ghaani MR, Allen CCR, Skvortsov T, English NJ. Engineering Peptides to Catalyze and Control Stabilization of Gas Hydrates: Learning From Nature. The Journal of Physical Chemistry Letters. 11: 5068-5075. PMID 32610915 DOI: 10.1021/acs.jpclett.0c01224  1
2020 Hassanpouryouzband A, Joonaki E, Vasheghani Farahani M, Takeya S, Ruppel C, Yang J, English NJ, Schicks JM, Edlmann K, Mehrabian H, Aman ZM, Tohidi B. Gas hydrates in sustainable chemistry. Chemical Society Reviews. PMID 32567615 DOI: 10.1039/C8Cs00989A  0.01
2020 Futera Z, Tse JS, English NJ. Possibility of realizing superionic ice VII in external electric fields of planetary bodies. Science Advances. 6: eaaz2915. PMID 32494738 DOI: 10.1126/Sciadv.Aaz2915  1
2020 Ghaani MR, Kusalik PG, English NJ. Massive generation of metastable bulk nanobubbles in water by external electric fields. Science Advances. 6: eaaz0094. PMID 32284977 DOI: 10.1126/Sciadv.Aaz0094  1
2020 English NJ. Dynamical properties of organo lead-halide perovskites and their interfaces to titania: insights from Density Functional Theory. Heliyon. 6: e03427. PMID 32211538 DOI: 10.1016/j.heliyon.2020.e03427  0.01
2020 Krishnan Y, Byrne A, English NJ. Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid. Journal of Visualized Experiments : Jove. PMID 32065146 DOI: 10.3791/60539  1
2020 Yong X, English NJ, Tse JS. Thermal Conductivity of High-Temperature Phases of Cu2S from Ab Initio Molecular Dynamics: Advent of Lattice-Site Hopping Journal of Physical Chemistry C. 124: 12318-12323. DOI: 10.1021/Acs.Jpcc.0C04095  1
2019 Burnham CJ, English NJ. A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums. International Journal of Molecular Sciences. 21. PMID 31906127 DOI: 10.3390/ijms21010277  1
2019 Sereika R, Park C, Kenney-Benson C, English NJ, Bandaru S, Yin Q, Lei H, Chen N, Sun CJ, Heald SM, Ren JC, Chang J, Ding Y, Mao HK. Novel Superstructure-Phase 2D Material 1-VSe at High Pressure. The Journal of Physical Chemistry Letters. PMID 31821003 DOI: 10.1021/Acs.Jpclett.9B03247  1
2019 Melgar D, Ghaani MR, Lauricella M, O'Brien GS, English NJ. Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics. The Journal of Chemical Physics. 151: 144505. PMID 31615221 DOI: 10.1063/1.5121712  1
2019 Gnanaprakasam M, Saranya G, Bandaru S, English NJ, Senthilkumar K. Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals - a theoretical study. Physical Chemistry Chemical Physics : Pccp. 21: 21109-21127. PMID 31528950 DOI: 10.1039/c9cp04271g  1
2019 Burnham CJ, English NJ. Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water-Ice. Journal of Chemical Theory and Computation. PMID 31084025 DOI: 10.1021/acs.jctc.9b00073  1
2019 Byrne A, Bringa EM, Del Pópolo MG, Kohanoff JJ, Galassi V, English NJ. Mechanisms of Iodide⁻Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration. International Journal of Molecular Sciences. 20. PMID 30841600 DOI: 10.3390/ijms20051123  1
2019 Garate JA, Bernardin A, Escalona Y, Yanez C, English NJ, Perez-Acle T. Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining. The Journal of Physical Chemistry. B. PMID 30831028 DOI: 10.1021/acs.jpcb.8b09374  1
2019 Melgar D, Lauricella M, O'Brien GS, English NJ. Amplitude effects on seismic velocities: How low can we go? The Journal of Chemical Physics. 150: 084101. PMID 30823755 DOI: 10.1063/1.5079972  1
2019 Bernardi M, Marracino P, Liberti M, Gárate JA, Burnham CJ, Apollonio F, English NJ. Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 30688325 DOI: 10.1039/c8cp06643d  1
2019 English NJ, Allen CCR. Magnetic-field effects on methane-hydrate kinetics and potential geophysical implications: Insights from non-equilibrium molecular dynamics. The Science of the Total Environment. 661: 664-669. PMID 30682616 DOI: 10.1016/j.scitotenv.2019.01.041  1
2019 Yong X, Burnham CJ, English NJ, Tse JS. Classical and path-integral molecular-dynamics study on liquid water and ice melting using non-empirical TTM2.1-F model Molecular Physics. 117: 3241-3253. DOI: 10.1080/00268976.2019.1652774  1
2018 Bernardi M, Marracino P, Ghaani MR, Liberti M, Del Signore F, Burnham CJ, Gárate JA, Apollonio F, English NJ. Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study. The Journal of Chemical Physics. 149: 245102. PMID 30599740 DOI: 10.1063/1.5044665  1
2018 Marracino P, Bernardi M, Liberti M, Del Signore F, Trapani E, Gárate JA, Burnham CJ, Apollonio F, English NJ. Transprotein-Electropore Characterization: A Molecular Dynamics Investigation on Human AQP4. Acs Omega. 3: 15361-15369. PMID 30556005 DOI: 10.1021/acsomega.8b02230  1
2018 Hall KW, Zhang Z, Burnham CJ, Guo GJ, Carpendale S, English NJ, Kusalik PG. Does Local Structure Bias How a Crystal Nucleus Evolves? The Journal of Physical Chemistry Letters. PMID 30484659 DOI: 10.1021/Acs.Jpclett.8B03115  1
2018 Ghaani MR, English NJ. Non-equilibrium molecular-dynamics study of electromagnetic-field-induced propane-hydrate dissociation. The Journal of Chemical Physics. 149: 124702. PMID 30278679 DOI: 10.1063/1.5029457  1
2018 Guo Q, Ghaani MR, Nandi PK, English NJ. Pressure-Induced Densification of Ice I h Under Triaxial Mechanical Compression: Dissociation Versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models. The Journal of Physical Chemistry Letters. PMID 30145899 DOI: 10.1021/acs.jpclett.8b02270  1
2018 López Martí JM, English NJ, Del Pópolo MG. Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores' passage to the fluid phase. Physical Chemistry Chemical Physics : Pccp. 20: 19234-19239. PMID 29989117 DOI: 10.1039/c8cp00958a  1
2018 Bandaru S, Saranya G, English NJ, Yam C, Chen M. Tweaking the Electronic and Optical Properties of α-MoO by Sulphur and Selenium Doping - a Density Functional Theory Study. Scientific Reports. 8: 10144. PMID 29973657 DOI: 10.1038/s41598-018-28522-7  1
2018 Futera Z, English NJ. Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study. The Journal of Chemical Physics. 148: 204505. PMID 29865844 DOI: 10.1063/1.5022175  1
2018 Ghaani MR, English NJ. Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis. The Journal of Chemical Physics. 148: 114504. PMID 29566503 DOI: 10.1063/1.5018192  1
2018 Burnham CJ, Futera Z, English NJ. Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics. The Journal of Chemical Physics. 148: 102323. PMID 29544277 DOI: 10.1063/1.4999909  1
2018 Nandi PK, Burnham CJ, English NJ. Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice I. Physical Chemistry Chemical Physics : Pccp. PMID 29513305 DOI: 10.1039/c7cp07406a  1
2018 Nandi PK, Burnham CJ, English NJ. Electro-suppression of water nano-droplets' solidification in no man's land: Electromagnetic fields' entropic trapping of supercooled water. The Journal of Chemical Physics. 148: 044503. PMID 29390822 DOI: 10.1063/1.5004509  1
2018 Krishnan Y, Byrne A, English N. Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation Energies. 11: 2570. DOI: 10.3390/En11102570  1
2018 Tse JS, English NJ, Yin K, Iitaka T. Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations Journal of Physical Chemistry C. 122: 10682-10690. DOI: 10.1021/Acs.Jpcc.8B00880  1
2018 Lyons C, Dev P, Maji P, Rathi N, Surolia PK, Byrne O, Xiao X, English NJ, Magner E, MacElroy JMD, Thampi KR. Silicon-bridged triphenylamine-based organic dyes for efficient dye-sensitised solar cells Solar Energy. 160: 64-75. DOI: 10.1016/J.Solener.2017.11.070  1
2017 Burnham CJ, English NJ. Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics. The Journal of Physical Chemistry Letters. 4646-4651. PMID 28905623 DOI: 10.1021/acs.jpclett.7b02323  1
2017 Futera Z, English NJ. Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics. The Journal of Chemical Physics. 147: 031102. PMID 28734301 DOI: 10.1063/1.4994694  1
2017 Waldron CJ, English NJ. Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields. The Journal of Chemical Physics. 147: 024506. PMID 28711047 DOI: 10.1063/1.4990029  1
2017 Grossi J, Kohanoff JJ, English NJ, Bringa EM, Del Pópolo MG. On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid. The Journal of Physical Chemistry. B. PMID 28636376 DOI: 10.1021/acs.jpcb.7b01034  1
2017 Yong X, Tse JS, English NJ. optPBE-vdW Density Functional Theory Study of Liquid Water and Pressure-Induced Structural Evolution in Ice Ih Canadian Journal of Chemistry. 95: 1205-1211. DOI: 10.1139/Cjc-2017-0201  1
2017 Nandi PK, Burnham CJ, Futera Z, English NJ. Ice-Amorphization of Supercooled Water Nanodroplets in No Man’s Land Egyptian Computer Science Journal. 1: 187-196. DOI: 10.1021/Acsearthspacechem.7B00011  1
2017 Futera Z, English NJ. Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations Journal of Physical Chemistry C. 121: 6701-6711. DOI: 10.1021/Acs.Jpcc.6B12803  1
2017 Futera Z, Celli M, Rosso Ld, Burnham CJ, Ulivi L, English NJ. Vibrational Modes of Hydrogen Hydrates: A First-Principles Molecular Dynamics and Raman Spectra Study Journal of Physical Chemistry C. 121: 3690-3696. DOI: 10.1021/Acs.Jpcc.6B11029  1
2017 Futera Z, Yong X, Pan Y, Tse JS, English NJ. Corrigendum to ;Formation and properties of water from quartz and hydrogen at high pressure and temperature; [Earth Planet. Sci. Lett. 461 (2017) 54-60] Earth and Planetary Science Letters. 471: 199-199. DOI: 10.1016/J.Epsl.2017.05.004  1
2017 Futera Z, Yong X, Pan Y, Tse JS, English NJ. Formation and properties of water from quartz and hydrogen at high pressure and temperature Earth and Planetary Science Letters. 461: 54-60. DOI: 10.1016/J.Epsl.2016.12.031  1
2017 English NJ, Tse JS. Equilibrium Born-Oppenheimer molecular-dynamics exploration of the lattice thermal conductivity of silicon clathrates Computational Materials Science. 126: 1-6. DOI: 10.1016/J.Commatsci.2016.09.008  1
2016 Nandi PK, English NJ. Role of Hydration Layer in Dynamical Transition in Proteins: Insights from Translational Self-Diffusivity. The Journal of Physical Chemistry. B. 120: 12031-12039. PMID 27933939 DOI: 10.1021/acs.jpcb.6b06683  1
2016 Burnham CJ, Futera Z, English NJ. Quantum and classical inter-cage hopping of hydrogen molecules in clathrate hydrate: temperature and cage-occupation effects. Physical Chemistry Chemical Physics : Pccp. PMID 27921106 DOI: 10.1039/C6Cp06531G  1
2016 Futera Z, English NJ. Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces. The Journal of Chemical Physics. 145: 204706. PMID 27908112 DOI: 10.1063/1.4967520  1
2016 Nandi PK, Futera Z, English NJ. Perturbation of hydration layer in solvated proteins by external electric and electromagnetic fields: Insights from non-equilibrium molecular dynamics. The Journal of Chemical Physics. 145: 205101. PMID 27908109 DOI: 10.1063/1.4967774  1
2016 Nandi PK, English NJ, Futera Z, Benedetto A. Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 27905589 DOI: 10.1039/C6Cp05601F  1
2016 English NJ, Garate JA. Near-microsecond human aquaporin 4 gating dynamics in static and alternating external electric fields: Non-equilibrium molecular dynamics. The Journal of Chemical Physics. 145: 085102. PMID 27586951 DOI: 10.1063/1.4961072  1
2016 Marracino P, Liberti M, Trapani E, Burnham CJ, Avena M, Garate JA, Apollonio F, English NJ. Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study. International Journal of Molecular Sciences. 17. PMID 27428954 DOI: 10.3390/ijms17071133  1
2016 Burnham CJ, English NJ. Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models. The Journal of Chemical Physics. 144: 164503. PMID 27131553 DOI: 10.1063/1.4947039  1
2016 Todorova N, Bentvelzen A, English NJ, Yarovsky I. Electromagnetic-field effects on structure and dynamics of amyloidogenic peptides. The Journal of Chemical Physics. 144: 085101. PMID 26931725 DOI: 10.1063/1.4941108  0.01
2016 Burnham CJ, English NJ. Communication: Librational dynamics in water, sI and sII clathrate hydrates, and ice Ih: Molecular-dynamics insights. The Journal of Chemical Physics. 144: 051101. PMID 26851900 DOI: 10.1063/1.4941330  1
2016 Shirsat N, Avesh M, English NJ, Glennon B, Al-Rubeai M. Verhulst and stochastic models for comparing mechanisms of MAb productivity in six CHO cell lines. Cytotechnology. 68: 1499-511. PMID 26307674 DOI: 10.1007/s10616-015-9910-9  1
2016 Futera Z, English NJ. Electric-Field Effects on Adsorbed-Water Structural and Dynamical Properties at Rutile- and Anatase-TiO2 Surfaces Journal of Physical Chemistry C. 120: 19612. DOI: 10.1021/Acs.Jpcc.6B01907  1
2016 Byrne A, English NJ, Schwingenschlögl U, Coker DF. Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study Journal of Physical Chemistry C. 120: 21-30. DOI: 10.1021/acs.jpcc.5b08964  1
2015 Li D, Stansfeld PJ, Sansom MS, Keogh A, Vogeley L, Howe N, Lyons JA, Aragao D, Fromme P, Fromme R, Basu S, Grotjohann I, Kupitz C, Rendek K, Weierstall U, ... ... English NJ, et al. Ternary structure reveals mechanism of a membrane diacylglycerol kinase. Nature Communications. 6: 10140. PMID 26673816 DOI: 10.1038/Ncomms10140  1
2015 Chakraborty SN, English NJ. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights. The Journal of Chemical Physics. 143: 154504. PMID 26493912 DOI: 10.1063/1.4932681  1
2015 English NJ, Tse JS. Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 92: 032132. PMID 26465451 DOI: 10.1103/Physreve.92.032132  1
2015 Lauricella M, Meloni S, Liang S, English NJ, Kusalik PG, Ciccotti G. Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation. The Journal of Chemical Physics. 142: 244503. PMID 26133437 DOI: 10.1063/1.4922696  1
2015 English NJ, Waldron CJ. Perspectives on external electric fields in molecular simulation: progress, prospects and challenges. Physical Chemistry Chemical Physics : Pccp. 17: 12407-40. PMID 25903011 DOI: 10.1039/c5cp00629e  1
2015 Avena M, Marracino P, Liberti M, Apollonio F, English NJ. Communication: influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: dipolar effects and debunking memory. The Journal of Chemical Physics. 142: 141101. PMID 25877554 DOI: 10.1063/1.4917024  1
2015 Shirsat N, Mohd A, Whelan J, English NJ, Glennon B, Al-Rubeai M. Revisiting Verhulst and Monod models: analysis of batch and fed-batch cultures. Cytotechnology. 67: 515-30. PMID 25805268 DOI: 10.1007/s10616-014-9712-5  1
2015 O'Loughlin DR, English NJ. Prediction of Henry's Law Constants via group-specific quantitative structure property relationships. Chemosphere. 127: 1-9. PMID 25602194 DOI: 10.1016/j.chemosphere.2014.11.065  0.01
2015 El-Hendawy MM, Fayed TA, Awad MK, English NJ, Etaiw SEH, Zaki AB. Photophysics, photochemistry and thermal stability of diarylethene-containing benzothiazolium species Journal of Photochemistry and Photobiology a: Chemistry. 301: 20-31. DOI: 10.1016/j.jphotochem.2014.12.015  1
2014 English NJ, Tse JS. Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration. The Journal of Physical Chemistry Letters. 5: 3819-24. PMID 26278754 DOI: 10.1021/Jz5016179  1
2014 Long R, English NJ, Prezhdo OV. Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis. The Journal of Physical Chemistry Letters. 5: 2941-6. PMID 26278240 DOI: 10.1021/jz5013627  1
2014 English NJ. Massively parallel molecular-dynamics simulation of ice crystallisation and melting: the roles of system size, ensemble, and electrostatics. The Journal of Chemical Physics. 141: 234501. PMID 25527942 DOI: 10.1063/1.4903786  0.01
2014 Bandaru S, English NJ, MacElroy JM. Theoretical studies of separation of cis-trans isomers using dinuclear (Cu(2+)- and Zn(2+)-based) cryptates. Journal of Molecular Modeling. 20: 2328. PMID 24969844 DOI: 10.1007/s00894-014-2328-z  1
2014 English NJ, Lauricella M, Meloni S. Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: insights into heterogeneous nucleation. The Journal of Chemical Physics. 140: 204714. PMID 24880318 DOI: 10.1063/1.4879777  1
2014 English NJ, Rahman M, Wadnerkar N, MacElroy JM. Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study. Physical Chemistry Chemical Physics : Pccp. 16: 14445-54. PMID 24525830 DOI: 10.1039/c3cp54700k  1
2014 Bandaru S, English NJ, Phillips AD, MacElroy JM. Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage. Journal of Computational Chemistry. 35: 891-903. PMID 24497325 DOI: 10.1002/Jcc.23534  1
2014 Bandaru S, English NJ, MacElroy JM. Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study. Journal of Computational Chemistry. 35: 683-91. PMID 24391060 DOI: 10.1002/jcc.23514  1
2014 English NJ, Tse JS. Thermal conductivity of supercooled water: An equilibrium molecular dynamics exploration Journal of Physical Chemistry Letters. 5: 3819-3824. DOI: 10.1021/jz5016179  1
2014 Lauricella M, Meloni S, English NJ, Peters B, Ciccotti G. Methane clathrate hydrate nucleation mechanism by advanced molecular simulations Journal of Physical Chemistry C. 118: 22847-22857. DOI: 10.1021/Jp5052479  1
2014 English NJ, Tse JS. Reversible pressure-induced crystal-amorphous structural transformation in ice Ih Chemical Physics Letters. 609: 54-58. DOI: 10.1016/J.Cplett.2014.06.026  1
2014 McDonnell KA, Law VJ, English NJ, Dobbyn P, Dowling DP. Process control of particle deposition systems using acoustic and electrical response signals Advanced Powder Technology. 25: 1560-1570. DOI: 10.1016/j.apt.2014.05.006  1
2013 Reale R, English NJ, Garate JA, Marracino P, Liberti M, Apollonio F. 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. The Journal of Chemical Physics. 139: 205101. PMID 24289379 DOI: 10.1063/1.4832383  1
2013 Long R, English NJ, Prezhdo OV. Defects are needed for fast photo-induced electron transfer from a nanocrystal to a molecule: time-domain ab initio analysis. Journal of the American Chemical Society. 135: 18892-900. PMID 24279289 DOI: 10.1021/ja408936j  1
2013 English NJ, Clarke ET. Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis. The Journal of Chemical Physics. 139: 094701. PMID 24028124 DOI: 10.1063/1.4819269  0.01
2013 English NJ, Kusalik PG, Tse JS. Density equalisation in supercooled high- and low-density water mixtures. The Journal of Chemical Physics. 139: 084508. PMID 24007019 DOI: 10.1063/1.4818876  1
2013 Shirsat N, Avesh M, English NJ, Glennon B, Al-Rubeai M. Application of statistical techniques for elucidating flow cytometric data of batch and fed-batch cultures. Biotechnology and Applied Biochemistry. 60: 536-45. PMID 23826910 DOI: 10.1002/bab.1138  1
2013 Awad MK, El-Hendawy MM, Fayed TA, Etaiw SE, English NJ. Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1220-31. PMID 23657826 DOI: 10.1039/c3pp25367h  1
2013 Cao H, English NJ, MacElroy JM. Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates. The Journal of Chemical Physics. 138: 094507. PMID 23485313 DOI: 10.1063/1.4793468  1
2013 El-Hendawy MM, English NJ, Mooney DA. Comparative studies for evaluation of CO₂ fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods. Journal of Molecular Modeling. 19: 2329-34. PMID 23392763 DOI: 10.1007/s00894-013-1773-4  1
2013 Dev P, Agrawal S, English NJ. 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. The Journal of Physical Chemistry. A. 117: 2114-24. PMID 23237270 DOI: 10.1021/jp306153e  1
2013 Singh A, English NJ, Ryan KM. Highly ordered nanorod assemblies extending over device scale areas and in controlled multilayers by electrophoretic deposition. The Journal of Physical Chemistry. B. 117: 1608-15. PMID 23101758 DOI: 10.1021/Jp305184N  1
2013 Awad MK, El-Hendawy MM, Fayed TA, Etaiw SEH, English NJ. Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole Photochemical and Photobiological Sciences. 12: 1220-1231. DOI: 10.1039/c3pp25367h  1
2013 McDonnell K, Wadnerkar N, English NJ, Rahman M, Dowling D. Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study Chemical Physics Letters. 572: 78-84. DOI: 10.1016/j.cplett.2013.04.024  1
2013 McDonnell KA, English NJ, Stallard CP, Rahman M, Dowling DP. Fabrication of nano-structured TiO2 coatings using a microblast deposition technique Applied Surface Science. 275: 316-323. DOI: 10.1016/j.apsusc.2012.12.070  1
2012 El-Hendawy MM, Garate JA, English NJ, O'Reilly S, Mooney DA. Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: molecular dynamics and quantum chemical studies. The Journal of Chemical Physics. 137: 145103. PMID 23061867 DOI: 10.1063/1.4757021  1
2012 Long R, English NJ, Prezhdo OV. Photo-induced charge separation across the graphene-TiO2 interface is faster than energy losses: a time-domain ab initio analysis. Journal of the American Chemical Society. 134: 14238-48. PMID 22880690 DOI: 10.1021/ja3063953  1
2012 Agrawal S, English NJ, Thampi KR, MacElroy JM. Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells. Physical Chemistry Chemical Physics : Pccp. 14: 12044-56. PMID 22847552 DOI: 10.1039/c2cp42031g  1
2012 Dev P, Agrawal S, English NJ. Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes. The Journal of Chemical Physics. 136: 224301. PMID 22713041 DOI: 10.1063/1.4725540  1
2012 El-Hendawy MM, English NJ, Mooney DA. Mechanism of atmospheric CO2 fixation in the cavities of a dinuclear cryptate. Inorganic Chemistry. 51: 5282-8. PMID 22494550 DOI: 10.1021/ic300224w  1
2012 English NJ, Kusalik PG, Woods SA. Coupling of translational and rotational motion in chiral liquids in electromagnetic and circularly polarised electric fields. The Journal of Chemical Physics. 136: 094508. PMID 22401453 DOI: 10.1063/1.3690135  1
2012 Solomentsev GY, English NJ, Mooney DA. Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide. Journal of Computational Chemistry. 33: 917-23. PMID 22328143 DOI: 10.1002/jcc.22912  1
2012 Gorman PD, English NJ, MacElroy JM. Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates. The Journal of Chemical Physics. 136: 044506. PMID 22299890 DOI: 10.1063/1.3677188  1
2012 English NJ, Gorman PD, MacElroy JM. Mechanisms for thermal conduction in hydrogen hydrate. The Journal of Chemical Physics. 136: 044501. PMID 22299885 DOI: 10.1063/1.3677189  1
2012 McDonnell KA, English NJ, Rahman M, Dowling DP. Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.115306  1
2012 English NJ, Tse JS. Pressure-induced amorphization of methane hydrate Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.104109  1
2012 Agrawal S, Dev P, English NJ, Thampi KR, MacElroy JMD. A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes Chemical Science. 3: 416-424. DOI: 10.1039/c1sc00676b  1
2012 Singh A, Gunning RD, Ahmed S, Barrett CA, English NJ, Garate JA, Ryan KM. Controlled semiconductor nanorod assembly from solution: Influence of concentration, charge and solvent nature Journal of Materials Chemistry. 22: 1562-1569. DOI: 10.1039/C1Jm14382D  1
2011 Gorman PD, English NJ, MacElroy JM. Dynamical and energetic properties of hydrogen and hydrogen-tetrahydrofuran clathrate hydrates. Physical Chemistry Chemical Physics : Pccp. 13: 19780-7. PMID 21968598 DOI: 10.1039/c1cp21882d  1
2011 Garate JA, English NJ, Singh A, Ryan KM, Mooney DA, MacElroy JM. Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 13506-13. PMID 21936516 DOI: 10.1021/La203227K  1
2011 Long R, English NJ. New insights into the band-gap narrowing of (N, P)-codoped TiO2 from hybrid density functional theory calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2604-8. PMID 21818836 DOI: 10.1002/cphc.201100313  1
2011 Long R, English NJ. Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach. Physical Chemistry Chemical Physics : Pccp. 13: 13698-703. PMID 21701732 DOI: 10.1039/c1cp21454c  1
2011 Nolan M, Long R, English NJ, Mooney DA. Hybrid density functional theory description of N- and C-doping of NiO. The Journal of Chemical Physics. 134: 224703. PMID 21682529 DOI: 10.1063/1.3596949  1
2011 English NJ, Tse JS. Density fluctuations in liquid water. Physical Review Letters. 106: 037801. PMID 21405300 DOI: 10.1103/Physrevlett.106.037801  1
2011 English NJ, Tse JS. Dynamical properties of hydrogen sulphide motion in its clathrate hydrate from ab initio and classical isobaric-isothermal molecular dynamics. The Journal of Physical Chemistry. A. 115: 6226-32. PMID 21391544 DOI: 10.1021/Jp111485W  1
2011 El-Hendawy MM, English NJ, Mooney DA. A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide. Journal of Molecular Modeling. 17: 3151-62. PMID 21360180 DOI: 10.1007/s00894-011-0965-z  1
2011 Garate JA, English NJ, MacElroy JM. Human aquaporin 4 gating dynamics in dc and ac electric fields: a molecular dynamics study. The Journal of Chemical Physics. 134: 055110. PMID 21303170 DOI: 10.1063/1.3529428  1
2011 English NJ, Tse JS. Thermal conduction and phonon propagation in pressure-amorphized ices Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.184114  1
2011 Kavathekar RS, Dev P, English NJ, MacElroy JMD. Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface Molecular Physics. 109: 1649-1656. DOI: 10.1080/00268976.2011.582051  1
2011 English NJ, Mooney DA, O’Brien S. Ionic liquids in external electric and electromagnetic fields: a molecular dynamics study Molecular Physics. 109: 625-638. DOI: 10.1080/00268976.2010.544263  1
2011 Agrawal S, Dev P, English NJ, Thampi KR, MacElroy JMD. First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells Journal of Materials Chemistry. 21: 11101-11108. DOI: 10.1039/c1jm10953g  1
2010 Solomentsev GY, English NJ, Mooney DA. Hydrogen bond perturbation in hen egg white lysozyme by external electromagnetic fields: a nonequilibrium molecular dynamics study. The Journal of Chemical Physics. 133: 235102. PMID 21186890 DOI: 10.1063/1.3518975  1
2010 Long R, English NJ. First-principles calculation of electronic structure of V-doped anatase TiO2. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2606-11. PMID 20683920 DOI: 10.1002/cphc.201000329  1
2010 English NJ, Tse JS. Perspectives on hydrate thermal conductivity Energies. 3: 1934-1942. DOI: 10.3390/En3121934  1
2010 English NJ, Tse JS, Gallagher R. Thermal conductivity in amorphous ices from molecular dynamics Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.092201  1
2010 English NJ, Tse JS. Guest and host contributions towards thermal conduction in various polymorphs of methane hydrate Computational Materials Science. 49: S176-S180. DOI: 10.1016/J.Commatsci.2009.12.015  1
2009 English NJ, Mooney DA. Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions. Physical Chemistry Chemical Physics : Pccp. 11: 9370-4. PMID 19830319 DOI: 10.1039/b910462c  1
2009 Garate JA, English NJ, MacElroy JM. Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes. The Journal of Chemical Physics. 131: 114508. PMID 19778130 DOI: 10.1063/1.3227042  1
2009 English NJ, Mooney DA. Very different responses to electromagnetic fields in binary ionic liquid-water solutions. The Journal of Physical Chemistry. B. 113: 10128-34. PMID 19719281 DOI: 10.1021/jp902500m  1
2009 English NJ, Phelan GM. Molecular dynamics study of thermal-driven methane hydrate dissociation. The Journal of Chemical Physics. 131: 074704. PMID 19708755 DOI: 10.1063/1.3211089  0.01
2009 English NJ, Tse JS. Mechanisms for thermal conduction in methane hydrate. Physical Review Letters. 103: 015901. PMID 19659158 DOI: 10.1103/Physrevlett.103.015901  1
2009 English NJ, Solomentsev GY, O'Brien P. Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme. The Journal of Chemical Physics. 131: 035106. PMID 19624238 DOI: 10.1063/1.3184794  1
2009 English NJ, Tse JS, Carey DJ. Mechanisms for thermal conduction in various polymorphs of methane hydrate Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.134306  1
2007 Rosenbaum EJ, English NJ, Johnson JK, Shaw DW, Warzinski RP. Thermal conductivity of methane hydrate from experiment and molecular simulation. The Journal of Physical Chemistry. B. 111: 13194-205. PMID 17967008 DOI: 10.1021/Jp074419O  1
2007 English NJ. Calculation of binding affinities of HIV-1 RT and beta-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches. Journal of Molecular Modeling. 13: 1081-97. PMID 17690926 DOI: 10.1007/s00894-007-0229-0  0.01
2007 English NJ, Mooney DA. Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study. The Journal of Chemical Physics. 126: 091105. PMID 17362097 DOI: 10.1063/1.2515315  1
2007 Taylor CE, Link DD, English N. Methane hydrate research at NETL: Research to make methane production from hydrates a reality Journal of Petroleum Science and Engineering. 56: 186-191. DOI: 10.1016/J.Petrol.2005.08.006  1
2005 English NJ, Johnson JK, Taylor CE. Molecular-dynamics simulations of methane hydrate dissociation. The Journal of Chemical Physics. 123: 244503. PMID 16396545 DOI: 10.1063/1.2138697  1
2005 English NJ, Johnson JK, Taylor CE. Molecular-dynamics simulations of methane hydrate dissociation Journal of Chemical Physics. 123. DOI: 10.1063/1.2138697  1
2004 English NJ, MacElroy JM. Theoretical studies of the kinetics of methane hydrate crystallization in external electromagnetic fields. The Journal of Chemical Physics. 120: 10247-56. PMID 15268049 DOI: 10.1063/1.1730092  1
2003 English NJ, Macelroy JM. Structural and dynamical properties of methane clathrate hydrates. Journal of Computational Chemistry. 24: 1569-81. PMID 12926001 DOI: 10.1002/jcc.10303  1
Show low-probability matches.