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Niall English

Senior Lecturer

School of Chemical & Bioprocess Engineering
108
Chemical & Bioprocess Engineering (Room 108, Eng. Bldg.)
UCD, Belfield, Dublin 4

Tel: +353 1 7161646
Email: niall.english@ucd.ie

Biography

Niall English obtained a First Class Honours degree in Chemical Engineering from UCD in 2000. In 2003, Dr English completed a Ph.D. at UCD (Dept. of Chemical Engineering) on the molecular simulation and theoretical analysis of the effect of electromagnetic (e/m) fields on the crystallisation kinetics of methane hydrates. During 2004-2005, Niall carried out further simulation and theoretical studies on hydrate dissolution and on the effect of e/m fields on water and metal oxides at the National Energy Technology Laboratory, a U.S. DOE research facility in Pittsburgh, in conjunction with Dept of Chemical Engineering at the University of Pittsburgh. During 2005 to 2007, he worked for the Chemical Computing Group in Cambridge, GB. Here, Niall developed molecular simulation codes, protocols and methods for biomolecular simulation, used chiefly in structure-based drug design applications in the pharmaceutical industry. Niall commenced his position as a lecturer in the School of Chemical and Bioprocess Engineering in January 2007, being promoted to senior lecturer in January 2014. He is currently lecturing on chemical engineering design, experimental design, process control and molecular simulation. His research interests encompass computational nanoscience, clathrate hydrates, solar and renewable energies, and simulation of e/m field effects on (nano)materials and biological systems.
 

Professional

Honours and Awards

Year: 2004.
Title: Membership of the American Institute of Chemical Engineers
Year: 2000.
Title: Scholarship award from International Society of Pharmaceutical Engineers (Irish Branch) for Fourth Year Research Project on Prediction of Henry¿s Constants
Year: 2000.
Title: Associate membership of the Institution of Chemical Engineers
Year: 1997.
Title: First Place Scholarship Award in Chemical Engineering B.E. at UCD
Year: 1998.
Title: First Place Scholarship Award in Chemical Engineering B.E. at UCD
Year: 1999.
Title: First Place Scholarship Award in Chemical Engineering B.E. at UCD
Year: 2000.
Title: First Place Scholarship Award in Chemical Engineering B.E. at UCD
Year: 2000.
Title: Gold Medal from UCD Engineering Graduates Association for Fourth Year Research Project on the Prediction of Henry¿s Constants
Year: 1999.
Title: Ferdinand de Lesseps Gold Medal, HEA Advanced Engineering French Certificate for Third Year Engineering, UCD
Year: 2007.
Title: Ireland Canada University Foundation
Year: 2009.
Title: Award of molecular simulation code benchmarking time on peta-scale computer facilities
Year: 2009.
Title: Use of Blue Gene/P at IBM USA
Year: 2010.
Title: Grand Defi project (CINES, Montpellier)
Year: 2011.
Title: Travel bursary for postgraduate student to PRACE school
Year: 2012.
Title: Tier-0 'production' simulation time on Jugene at FZ Julich
Year: 2013.
Title: Tier-1 'production' time on GPU clusters

Associations

Association: American Institute of Chemical Engineers, Function/Role: Senior Member
Association: Institution of Chemical Engineers, Function/Role: Chartered Member
Association: American Chemical Society, Function/Role: Member
     

Conference Contributions

N.J. English (2014) Review of Engineering Mathematics curriculum at UCD in light of qualitative changes in secondary-school mathematics education in Ireland. [Oral Presentation], SEFI 2014 Meeting, Birmingham, GB , 15-SEP-14 - 19-SEP-14.
N.J. English (2009) Remote teaching of molecular simulation courses by videoconferencing and online delivery. [Oral Presentation], American Chemical Society Autumn meeting, Washington, D.C , 16-AUG-09 - 20-AUG-09.
N.J. English (2009) The role of audiovisual technology in remote engineering/science education: case study of videoconferencing and online delivery. [Oral Presentation], SEFI conference, Rotterdam , 01-JUL-09 - 03-JUL-09.
N.J. English (2008) Research experiences and opportunities for undergraduates in classical computer molecular simulation studies: case studies. [Oral Presentation], International Colloquium on Teaching and Learning, University College Dublin , 09-JUN-08 - 10-JUN-08.
N.J. English (2008) Research experiences and opportunities for undergraduates in classical computer molecular simulation studies: case studies. [Chaired Session], International Conference on Engineering Education, Pecs-Budapest , 27-JUL-08 - 31-JUL-08.

Committees

Committee : ICHEC Science Council
Committee : ICHEC Users Council
Committee : Nanoscale Simulators in Ireland
Committee : CECAM - Ireland
Committee : Engineering Timetabling
Committee : Internationalisation
 

Education

Year 2000 Institution: University College Dublin
Qualification: BE Subject:
Year 2004 Institution: University College Dublin
Qualification: PhD Subject:
Year 2010 Institution: UCD
Qualification: Post Graduate Certificate Subject: Graduate Certificate in University Teaching and Learning

Languages

Irish:
French:
     

Other Activities

I coordinate the Masters (MEngSc) in Chemical Engineering (T218), since September 2014.
Computer Skills
• Programming languages: Fortran-77/90/95, SVL (proprietary CCG language)
• Experience of (cluster) computer architectures, using Unix, Linux or Windows
• Experience of large-scale commercial engineering and scientific code development
• Knowledge of parallel programming approaches and MPI
• Software Packages: MOE, SPSS Neural Connection, Hyperchem
Continuing Professional Development
¿ Course on computational nanoscience (NSTI Nanotech '07, 20th May 2007, Santa Clara)
¿ ICHEC course on parallel programming, MPI and OpenMP (12-16th May 2007, UCD)
¿ Attended IChemE chartership event (6th Nov. 2006, London)
¿ Course on computational modelling of microwave heating (AIChE '04, 7th Nov. 2004, Austin)

Publications

 

Book Chapters

Shirsat, N., English, N., Glennon B., and Al-Rubeai M. (2015) 'Modelling of mammalian cell cultures. In: Al-Rubeai M. (ed.), 'Animal Cell Culture'' In: Al-Rubeai M (eds). Animal Cell Culture. Dordrecht: Springer. [Details]
M.M.El Hendawy, N.J. English and A. El-Nahas (2014) 'Design strategies for new organic molecular rectifiers: chemical and molecular - simulation perspectives' In: Daria Bove (eds). Computational Chemistry. New York: Nova Publishers. [Details]
N.J. English, J.-A. Garate and J.M.D. MacElroy; (2011) 'Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes' In: N.J. English, J.-A. Garate and J.M.D. MacElroy; (eds). Carbon Nanotubes. Rijeka, Croatia: Intech. [Details]
 

Peer Reviewed Journals

C.J. Burnham and N.J. English (2016) 'Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models'. Journal of Chemical Physics, . [Details]
C.J. Waldron and N.J. English (2016) 'Time-dependent density fluctuations in liquid water'. Chemical Physics Letters, . [Details]
N. Todorova, A. Bentvelzen, N.J. English and I. Yarovsky (2016) 'Electromagnetic-field effects on structure and dynamics of amyloidogenic peptides'. Journal of Chemical Physics, . [Details]
C.J. Waldron, M. Lauricella and N.J. English (2016) 'Structural and Dynamical Properties of Methane Clathrate Hydrates from Molecular Dynamics: Comparison of Atomistic and More Coarse-Grained Potential Models'. Fluid Phase Equilibria, . [Details]
C.J. Burnham and N.J. English (2016) 'Librational dynamics in water, sI and sII clathrate hydrates and ice Ih: molecular-dynamics insights'. Journal of Chemical Physics, . [Details]
N. Shirsat, A. Mohd, J. Whelan, N.J. English, B. Glennon and M. Al-Rubeai (2016) 'Revisiting Verhulst and Monod models: Analysis of batch and fed-batch cultures'. Cytotechnology, . [Details]
A. Byrne, N.J. English, U. Schwingenschlögl and D.F. Coker (2016) 'Dispersion and solvation effects on the structure and dynamics of N719 dye adsorbed to anatase-titania-101 surfaces in room-temperature ionic liquids: an ab initio molecular simulation study'. Journal of Physical Chemistry C, . [Details]
G. Rahman, J.M. Morbec, R. Ferradás, V.M. García-Suárez and N.J. English (2016) 'Distortion-induced magnetic phase transition in cubic BaFeO3'. Journal of Magnetism and Magnetic Materials, . [Details]
N.J. English (2016) 'Diffusivity and mobility of adsorbed water layers at TiO2 rutile and anatase interfaces'. Crystals, . [Details]
D. Li, P.J. Stansfeld, M.S.P. Sansom, A. Keogh, L. Vogeley, N. Howe, J.A. Lyons, D. Aragao, P. Fromme, R. Fromme, S. Basu, I. Grotjohann, C. Kupitz, K. Rendek, U. Weierstall, N.A. Zatsepin, V. Cherezov, W. Liu, S. Bandaru, N.J. English, C. Gati, A. Barty, O. Yefanov, H.N. Chapman, K. Diederichs, M. Messerschmidt, S. Boutet, G.J. Williams, M.M Seibert and M. Caffrey (2015) 'Ternary structure reveals mechanism of a membrane diacylglycerol kinase'. Nature Communications, 6 :10140. [Details]
S.N. Chakraborty and N.J. English (2015) 'Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: molecular-dynamics insights'. Chemical Physics, . [Details]
N.J. English and J.S. Tse (2015) 'Massively-parallel molecular dynamics simulation of ice-crystallite pre-cursors in supercooled water: coarsening behaviour and rôle of system size'. Physical Review E, 92 (3):2132. [Details]
N.J. English (2015) 'Structural Properties of Liquid Water and Ice Ih from Ab Initio Molecular Dynamics with a Non-local Correlation Functional'. Energies, 8 (9):9383-9391. [Details]
M. Lauricella, S. Meloni, S. Liang, N.J. English, P.G. Kusalik and G. Ciccotti (2015) 'Clathrate structure-type recognition: application to hydrate nucleation and crystallisation'. Chemical Physics, 142 (24):244503. [Details]
N.J. English and C.J. Waldron (2015) 'Perspectives on External Electric Fields in Molecular Simulation: Progress, Prospects and Challenges'. Physical chemistry chemical physics : PCCP, . [Details]
M. Avena, P. Marracino, M. Liberti, F. Apollonio and N.J. English (2015) 'Influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: dipolar effects and debunking memory'. Chemical Physics, . [Details]
N.J. English (2015) 'Electric field-controlled semiconductor nanorod assembly in solution: mechanistic insights from non-equilibrium molecular dynamics'. Canadian Journal of Chemistry, . [Details]
M.M. El-Hendawy, T.A. Fayed, M.K. Awad, N.J. English, S.E.H. Etaiw and A.B. Zaki (2015) 'Photophysics, Photochemistry and Thermal Stability of Diarylethene-Containing Benzothiazolium Species'. Journal of Photochemistry and Photobiology A-Chemistry, . [Details]
D. O¿Loughlin and N.J. English (2015) 'Prediction of Henry¿s Law Constants via Group-Specific Quantitative Structure Property Relationships'. Chemosphere, . [Details]
N.J. English and J.M.D. MacElroy (2015) 'Perspectives on Molecular Simulation of Clathrate Hydrates: Progress, Prospects and Challenges'. Chemical Engineering Science, . [Details]
N.J. English, M.M. El-Hendawy, D.A. Mooney and J.M.D. MacElroy (2014) 'Perspectives on Atmospheric CO2 Fixation in Inorganic and Biomimetic Structures'. Coordination Chemistry Reviews, . [Details]
N.J. English (2014) 'Massively-parallel molecular dynamics simulation of ice growth and decomposition: the rôles of system size, ensemble and electrostatics'. Chemical Physics, . [Details]
N.J. English and J.S. Tse (2014) 'Thermal conductivity of supercooled water: an equilibrium molecular-dynamics exploration'. Journal Of Physical Chemistry Letters, . [Details]
M. Lauricella, S. Meloni, N.J. English, B. Peters and G. Ciccotti (2014) 'Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations'. Journal of Physical Chemistry C, . [Details]
R. Long, N.J. English and O.V. Prezhdo (2014) 'Minimizing Electron-Hole Recombination on TiO2 Sensitized with PbSe Quantum Dots: Time-Domain Ab Initio Analysis'. Journal Of Physical Chemistry Letters, . [Details]
N.J. English and J.S. Tse (2014) 'Reversible Pressure - Induced Crystal - Amorphous Structural Transformation in Ice Ih'. Chemical Physics Letters, . [Details]
S. Bandaru, N.J. English and J.M.D. MacElroy (2014) 'Theoretical studies on separation of cis ¿ trans isomers using dinuclear metal (Cu+2 and Zn+2) cryptates'. Journal of Molecular Modeling, . [Details]
S. Bandaru, N.J. English and J.M.D. MacElroy (2014) 'Density func tional theory calculations of catalytic mechanistic pathways for the formation of O2 involving Triazolylidene Iridium Complexes'. New Journal of Chemistry, . [Details]
K.A. McDonnell, V.J. Law, N.J. English, P. Dobbyn and D.P. Dowling (2014) 'Process Control of Particle Deposit ion Systems Using an Acoustic and Electrical Control method'. Advanced Powder Technology, . [Details]
N.J. English, M. Lauricella and S. Meloni (2014) 'Massively - parallel molecular dynamics simulation of clathrate hydrate precursors at planar water - methane interf aces: insights into heterogeneous nucleation'. Chemical Physics, . [Details]
S. Bandaru, N.J. English and J.M.D. MacElroy (2014) 'Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation study'. Computational Chemistry, . Link to full text [Details]
M. Rahman, N. Wadnerkar, N.J. English, and J.M.D. MacElroy (2014) 'The influence of Ti and Si doping on the structure, morphology and photo-response properties of α-Fe2O3 for efficient water splitting: experiment and first-principle calculations'. Chemical Physics Letters, . Link to full text [Details]
R. Reale, N.J. English, P. Marracino, M. Liberti and F. Apollonio (2014) 'Dipolar Response and Hydrogen-Bond Kinetics in Liquid Water in Square-Wave Time-Varying Electric Fields'. Molecular Physics, . [Details]
S. Bandaru, N.J. English, A.D. Phillips and J.M.D. MacElroy (2014) 'Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage'. Computational Chemistry, . Link to full text [Details]
N.J. English, M. Rahman, N. Wadnerkar, and J.M.D. MacElroy (2014) 'Photo-active and Dynamical Properties of Hematite (Fe2O3)-Water Interfaces: An Experimental and Theoretical Study'. Pccp Physical Chemistry Chemical Physics, . Link to full text [Details]
R. Reale, N.J. English, J.-A. Garate, P. Marracino, M. Liberti and F. Apollonio (2013) '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'. Chemical Physics, . [Details]
A.J. Singh, N.J. English, and K.M. Ryan (2013) 'Highly Ordered Nanorod Assemblies extending over device scale areas and in controlled multilayers by Electrophoretic Deposition'. Journal of Physical Chemistry B, . [DOI] [Details]
R. Long, N.J. English, O.V. Prezhdo (2013) '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, . [Details]
El-Hendawy, M.M; Bandaru, S; English N.J; Mooney, D.A; (2013) 'Effect of Space Linker in Dinuclear Cryptates on the Efficiency of Uptake of Atmospheric CO2: DFT Study'. Catal Sci Tech, . [DOI] [Details]
K.A. McDonnell, N.J. English, C.P. Stallard, M. Rahman, D.P. Dowling (2013) 'Fabrication of Nano-Structured Photo-Catalytic TiO2 Coatings using a Microblast Deposition Technique'. Applied Surface Science, . [Details]
M.M. El-Hendawy, N.J. English and D.A. Mooney (2013) '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, . [Details]
H. Cao, N.J. English and J.M.D. MacElroy (2013) 'Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates'. Chemical Physics, . Link to full text [Details]
N. Wadnerkar and N.J. English (2013) 'Density functional theory investigations of bismuth vanadate: effect of hybrid functionals'. computational materials science, . [Details]
M.K. Awad, T.A. Fayed, S.H. Etaiw , M.M. El-Hendawy and N.J. English (2013) 'Aromatic Ring Size Effect on the Photophysics and Photochemistry of Styrylbenzothiazoles'. photochemical and photobiological sciences, . [Details]
K.A. McDonnell, N. Wadnerkar, N.J. English, M. Rahman and D.P. Dowling (2013) 'Photo-active and Optical Properties of Bismuth Ferrite (BiFeO3): An Experimental and Theoretical Study'. Chemical Physics Letters, . [Details]
N.J. English (2013) 'Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms'. Energies, . [Details]
N.J. English, P.G. Kusalik and J.S. Tse (2013) 'Density Equalisation in Supercooled High- and Low-Density Water Mixtures'. Chemical Physics, . [Details]
N. Shirsat, A. Mohd, N.J. English, B. Glennon and M. Al-Rubeai (2013) 'Application of statistical techniques for elucidating cytometric data of batch and fed-batch cultures'. Biotechnology and Applied Biochemistry, . [Details]
R. Reale, N.J. English, P. Marracino, M. Liberti and F. Apollonio (2013) 'Translational and Rotational Diffusive Motion in Liquid Water in Square-Wave Time-Varying Electric Fields'. Chemical Physics Letters, . [Details]
N.J. English (2013) 'Dynamical properties of physically adsorbed water molecules at the TiO2 rutile-(110) surface'. Chemical Physics Letters, . [Details]
N.J. English and E.T. Clarke (2013) 'Molecular Dynamics Study of CO2 Hydrate Dissociation: Fluctuation-Dissipation and Non-Equilibrium Analysis'. Chemical Physics, . [Details]
Pratibha Dev, Saurabh Agrawal, and Niall J. English (2013) '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'. Journal of Physical Chemistry A, 117 (10):2114-2124. Available Online [DOI] Link to full text [Details]
Gleb Y. Solomentsev, Niall J. English and Damian A. Mooney (2012) 'Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide'. Computational Chemistry, 33 (9):917-923. Available Online [DOI] [Details]
R. Kavathekar, N.J. English and J.M.D. MacElroy (2012) 'Spatial distribution of water monolayers at the TiO2 rutile- and anatase-titania interfaces'. Chemical Physics Letters, . [Details]
M.M. El-Hendawy, J.A. Garate, N.J. English, S. O'Reilly and D.A. Mooney (2012) 'Diffusion and Interactions of Carbon Dioxide and Oxygen in the Active Site Vicinity of Rubisco: Molecular Dynamics and Quantum Chemical Studies'. Chemical Physics, . [Details]
P. Garcia-Fernandez, S. Ghosh, N.J. English and J.A. Aramburu (2012) 'A Benchmark study for the application of Density Functional theory to the prediction of octahedral tilting in perovskites'. Physical Review B, . [Details]
N.J. English and J.S. Tse (2012) 'Pressure-induced amorphisation of methane hydrate'. Physical Review B, . [Details]
N. Varini, N.J. English and C. Trott (2012) 'Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms'. Energies, . [Details]
K.A. McDonnell, N.J. English, M. Rahman and D. Dowling (2012) 'The Influence of Doping on the Photo-active Properties of Magnetron-Sputtered Titania Coatings: An Experimental and Theoretical Study'. Physical Review B, . [Details]
S. Agrawal, N.J. English, K.R. Thampi and J. M. D. MacElroy (2012) 'Perspectives on quantum-based molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells'. Physical chemistry chemical physics : PCCP, . [Details]
R. Long, N.J. English and O.V. Prezhdo (2012) '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, . [Details]
P. Dev, S. Agrawal and N.J. English (2012) 'Determination of the appropriate exchange-correlation functional for TD-DFT studies of charge-transfer excitations in organic dyes'. Chemical Physics, . [Details]
R. Long and N.J. English (2012) 'Band gap engineering of (N,Si)-codoped TiO2 from hybrid density functional theory calculations'. New Journal of Physics, . [Details]
M.M. El-Hendawy, N.J. English and D.A. Mooney (2012) 'On the Mechanism of Atmospheric CO2 Fixation into the Dinuclear Cryptate Cavity'. Inorganic Chemistry, . [Details]
N.J. English, R. Kavathekar and J.M.D. MacElroy (2012) 'Hydrogen bond dynamical properties of adsorbed liquid monolayers with various TiO2 interfaces'. Molecular Physics, . [Details]
N.J. English, P.G. Kusalik and S. Woods (2012) 'Coupling of Translational and Rotational Motion in Chiral Liquids in External Electromagnetic and Circularly Polarised Electric Fields'. Chemical Physics, . [Details]
P.D. Gorman, N.J. English and J.M.D. MacElroy (2012) 'Dynamical Cage Behaviour and Hydrogen Migration in Hydrogen and Hydrogen-Tetrahydrofuran Clathrate Hydrates'. Chemical Physics, . [Details]
N.J. English, P.D. Gorman and J.M.D. MacElroy (2012) 'Thermal Conductivity of Hydrogen Hydrate'. Chemical Physics, . [Details]
A.J. Singh, R.D. Gunning, S. Ahmed, C.A. Barrett, N.J. English, J.A. Garate and K.M. Ryan (2012) 'Controlled Semiconductor Nanorod Assembly from Solution: Influence of Concentration, Charge and Solvent Nature'. Journal of Materials Chemistry, . [Details]
S. Agrawal, P. Dev, N.J. English, K.R. Thampi and J.M.D. MacElroy (2012) 'A TD-DFT study of the effects of structural variation on the photo-chemistry of polyene dyes'. Chemical Science, . [Details]
J.-A. Garate, N.J. English, A.J. Singh, K. Ryan, J.M.D. MacElroy and D.A. Mooney (2011) 'Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods'. Langmuir, . [Details]
R. Long and N.J. English; (2011) 'Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations'. Chemical Physics Letters, 513 (4-6):218-223. [Details]
R. Long and N.J. English; (2011) 'Band Gap Engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach'. Physical Chemistry Chemical Physics, 13 (30):13698-13703. [Details]
R. Long and N.J. English; (2011) 'New insights into band gap narrowing of (N, P)-codoped TiO2 from hybrid density functional theory calculation'. ChemPhysChem, 12 (14):2604-2608. [Details]
S. Agrawal, P. Dev, N.J. English, K.R. Thampi and J.M.D. MacElroy; (2011) 'First-principles study of excited-state properties of coumarin-derived dyes in dye-sensitized solar cells'. Journal of Materials Chemistry, 21 (30):11101-11108. [Details]
R. Kavathekar, P. Dev, N.J. English and J.M.D. MacElroy; (2011) 'Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surfaces'. Molecular Physics, 109 (13):1649-1656. [Details]
N.J. English and J.S. Tse; (2011) 'Thermal conduction and phonon propagation in pressure-amorphized ices'. Physical Review B, 83 (18):184114. [Details]
R. Long and N.J. English; (2011) 'Electronic Structures of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density theory functional calculations'. Applied Physics Letters, 98 :142103. [Details]
R. Long and N.J. English; (2011) 'Tailoring electronic structure of TiO2 by cation doping from hybrid density functional theory calculations'. Physical Review B, 83 (15):155209. [Details]
N.J. English and J.S. Tse; (2011) 'Dynamical Properties of Hydrogen Sulphide Motion in its Clathrate Hydrate from Ab Initio and Classical Molecular Dynamics'. Journal of Physical Chemistry A, 115 (23):6266-6232. [Details]
M.M. El-Hendawy, N.J. English and D.A. Mooney; (2011) 'A Theoretical Thermodynamic Investigation of Cascade Processes in Dinuclear Octa-azcryptates involving Carbon Dioxide'. Journal of Molecular Modeling, . [DOI] [Details]
J.-A. Garate, N.J. English and J.M.D. MacElroy; (2011) 'Human aquaporin 4 gating dynamics in dc and ac electric fields: a molecular dynamics study'. Chemical Physics, 136 :055110. [Details]
N.J. English and J.S. Tse; (2011) 'Density Fluctuations in Liquid Water'. Physical Review Letters, 106 :037801. [Details]
P.D. Gorman, N.J. English and J.M.D. MacElroy (2011) 'Dynamical and Energetic Properties of Hydrogen and Hydrogen-Tetrahydrofuran Clathrate Hydrates'. Physical chemistry chemical physics : PCCP, . [Details]
Ritwik S. Kavathekar, Niall J. English and J.M.D. MacElroy; (2011) 'Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfaces'. Molecular Physics, 109 (22):2645-2654. Available Online [DOI] [Details]
English, N. J.,Mooney, D. A.,O'Brien, S.; (2011) 'Ionic liquids in external electric and electromagnetic fields: a molecular dynamics study'. Molecular Physics, 109 (44):625-638625. Available Online [Details]
Nolan, M.,Long, R.,English, N. J.,Mooney, D. A.; (2011) 'Hybrid density functional theory description of N- and C-doping of NiO'. Journal of Chemical Physics, 134 (2222). Available Online [Details]
English, N., Solomentsev, G. and Mooney, D.; (2010) 'Hydrogen bond perturbation in hen egg white lysozyme by external electromagnetic fields: A nonequilibrium molecular dynamics study'. Chemical Physics, 133 (23):235102. [DOI] [Details]
N.J. English, D.A. Mooney and S.W. O¿Brien; (2010) 'Electrical conductivity and dipolar relaxation of binary dimethylimidazolium chloride-water solutions: a molecular dynamics study'. Journal of Molecular Liquids, . [Details]
R. Long and N.J. English; (2010) 'Electronic Properties of F/Zr Co-doped anatase TiO2 photocatalysts from GGA+U calculations'. Chemical Physics Letters, 498 :338-344. [Details]
N.J. English, J.S. Tse and R. Gallagher; (2010) 'Thermal conductivity in amorphous ices from molecular dynamics'. Physical Review B, 82 (9):092201. [Details]
R. Long and N.J. English; (2010) 'Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculations'. Journal of Physical Chemistry C, 114 (32):13942-13946. [Details]
R. Long and N.J. English; (2010) 'First-principles calculation of synergistic (N, P) codoping effects on the visible-light photocatalytic activity of anatase TiO2'. Journal of Physical Chemistry C, 114 (27):11984-11990. [Details]
R. Long and N.J. English; (2010) 'First-principles calculation of electronic structure of V-doped anatase TiO2'. Chemphyschem : a European journal of chemical physics and physical chemistry, 11 (12):2606-2611. [Details]
R. Long and N.J. English; (2010) 'Density Functional Theory Studies of Doping in Titania'. Molecular Simulation, 36 (7&8):618-632. [Details]
N.J. English and J.S. Tse; (2010) 'Guest and host contributions towards thermal conduction in various polymorphs of methane hydrate'. computational materials science, 49 :S176-S180. [Details]
R. Long and N.J. English; (2010) 'Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations'. Chemistry of Materials, 22 (5):1616-1623. [Details]
R. Long, N.J. English and D.A. Mooney; (2010) 'Electronic structures of N- and C-doped NiO from first-principles calculations'. Physics Letters A, 374 :1184-1187. [Details]
N.J. English and J.S. Tse; (2010) 'Perspectives on Hydrate Thermal Conductivity'. Energies, 3 :1934-1942. [Details]
English, N.J. and Mooney, D.A.; (2009) 'Very Different Responses to Electromagnetic Fields in Binary Ionic Liquid-Water Solutions'. Journal of Physical Chemistry B, 113 (30):10128-10134. [DOI] [Details]
N.J. English, J.S. Tse and D.J. Carey; (2009) 'Mechanisms for Thermal Conduction in Various Polymorphs of Methane Hydrate'. Physical Review B, 80 (13):134306. [Details]
J.-A. Garate, N.J. English and J.M.D. MacElroy; (2009) 'Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes'. Journal of Chemical Physics, 131 (11):114508. [Details]
R. Long and N.J. English; (2009) 'Magnetic properties of first-row element-doped ZnS semiconductors: a density functional theory investigation'. Physical Review B, 80 (11):115212. [Details]
R. Long, N.J. English and Y. Dai; (2009) 'First-Principles Study of S Doping at the Rutile TiO2 (110) Surface'. Journal of Physical Chemistry, 113 (40):17464-17470. [Details]
N.J. English and G.M. Phelan; (2009) 'Molecular dynamics study of thermal-driven methane hydrate dissociation'. Journal of Chemical Physics, 131 (7):074704. [Details]
R. Long and N.J. English; (2009) 'Band gap engineering of (N, Ta)-codoped TiO2: A first-principles calculation'. Chemical Physics Letters, 478 (4-6):175-179. [Details]
N.J. English and D.A. Mooney; (2009) 'Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions'. Physical Chemistry Chemical Physics, 11 (41):9370-9374. [Details]
N.J. English, G.Y. Solomentsev and P. O¿Brien; (2009) 'Non-equilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme'. Journal of Chemical Physics, 131 (3):035106. [Details]
N.J. English and D.A. Mooney; (2009) 'Very different responses to electromagnetic fields in binary ionic liquid-water solutions'. Journal of Physical Chemistry B, 113 (30):10128-10134. [Details]
N.J. English and W.F. Long; (2009) 'Estimation of zeta potentials of titania nanoparticles by molecular simulation'. Physica A, 388 (19):4091-4096. [Details]
R. Long and N.J. English; (2009) 'Energetic and electronic properties of P doping at the rutile TiO2 (110) surface from first-principles'. Journal of Physical Chemistry, 113 (21):9423-9430. [Details]
N.J. English and J.S. Tse; (2009) 'Mechanisms for thermal conduction in methane hydrate'. Physical Review Letters, 103 (1):015901. [Details]
R. Long and N.J. English; (2009) 'Synergistic Effects of Bi/S Co-doping on Visible Light-Activated Anatase TiO2 Photocatalysts from First-Principles'. Journal of Physical Chemistry, 113 (19):8373-8377. [Details]
R. Long and N.J. English; (2009) 'First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania'. Applied Physics Letters, 94 (13):132102. [Details]
J.-A. Garate, N.J. English and J.M.D. MacElroy; (2009) 'Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields'. Molecular Simulation, 35 (1-2):3-12. [Details]
R. Long and N.J. English; (2009) 'Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2'. Physics Letters A, 374 :319-322. [Details]
English, N.J. and Mooney, D.A.; (2009) 'Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions'. Physical Chemistry Chemical Physics, 11 (41):9370-9374. [DOI] [Details]
Garate, J.-A., English, N.J., MacElroy, J.M.D.; (2009) 'Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes'. Journal of Chemical Physics, 131 (11):114508. [Details]
Garate, J.-A., English, N.J., MacElroy, J.M.D.; (2009) 'Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields'. Molecular Simulation, 35 :3-12. [Details]
N.J. English; (2008) 'Effects of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrates'. Molecular Physics, 106 (15):1887-1898. [Details]
English, N.J. ; (2007) 'Calculation of Binding Affinities of HIV-1 RT and β-Secretase Inhibitors Using the Linear Interaction Energy Method with Explicit and Continuum Solvation Approaches'. Journal of Molecular Modeling, 13 (10):1081-1097. [Details]
Rosenbaum, E.J., English, N.J., Johnson, J.K., Shaw, D.W. and R.P. Warzinski; (2007) 'Thermal Conductivity of Methane Hydrate from Experiment and Molecular Simulation'. Journal of Physical Chemistry B, 111 (46):13194-13205. [Details]
English, N.J. and D.A. Mooney; (2007) 'Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study'. Journal of Chemical Physics, 126 (9):091105-091105. [Details]
Taylor, C.E., D.D. Link and N.J. English; (2007) 'Methane Hydrate Research at NETL: Research to Make Methane Production from Hydrates a Reality'. J. Petrol. Sci. & Eng, 56 (1-3):186-191. [Details]
English, N.J., D.C. Sorescu and J. K. Johnson; (2006) 'Effects of an external electromagnetic field on rutile TiO2: a molecular dynamics study'. J. Phys. Chem. Solids, 67 :1399-1409. [Details]
English, N.J.; (2006) 'Molecular Dynamics Simulations of Microwave Effects on Water Using Different Long-Range Electrostatics Methodologies'. Molecular Physics, 104 (2):243-253. [Details]
English, N.J., J.K. Johnson and C.E. Taylor; (2005) 'Molecular Dynamics Simulations of Methane Hydrate Dissociation'. Journal of Chemical Physics, 123 (24):244503. [Details]
English, N.J.; (2005) 'Molecular Dynamics Simulations of Liquid Water using Various Long-Range Electrostatics Techniques'. Molecular Physics, 103 (14):1945-1960. [Details]
English, N.J. and J.M.D. MacElroy; (2004) 'Theoretical Studies of the Kinetics of Methane Hydrate Crystallization in External Electromagnetic Fields'. Journal of Chemical Physics, 120 (21):10247-10256. [Details]
English, N.J. and J.M.D. MacElroy; (2003) 'Hydrogen Bonding and Molecular Mobility in Liquid Water in External Electromagnetic Fields'. Journal of Chemical Physics, 119 (22):11806-11813. [Details]
English, N.J. and J.M.D. MacElroy; (2003) 'Structural and Dynamical Properties of Methane Clathrate Hydrates'. Journal of Computational Chemistry, 24 (13):1569-1581. [Details]
English, N.J. and J.M.D. MacElroy; (2003) 'Molecular Dynamics Simulations of Microwave Heating of Water'. Journal of Chemical Physics, 118 (4):1589-1592. [Details]
English, N.J. and J.M.D. MacElroy; (2002) 'Atomistic Simulations of Liquid Water using Lekner Electrostatics'. Molecular Physics, 100 (23):3753-3769. [Details]
English, N.J. and D.G. Carroll,; (2001) 'Prediction of Henry's Law Constants by a Quantitative Structure Property Relationship and Neural Networks'. J. Chem. Inf. Comp. Sci, 41 (5):1150-1161. [Details]
 

Conference Publications

N.J. English (2015) MD simulation of clathrate-hydrate crystallisation and hydrate equilibrium time-dependent properties Telluride workshop on clathrate-hydrate fundamentals, Telluride, Colorado, 6-10 July 2015 [Details]
N.J. English (2015) MD simulation of clathrate-hydrate and ice crystallisation CECAM ¿Industrial Challenges of Crystallisation, Nucleation, and Solubility: Perspectives from Industry, Experiment and Simulation Scientific and Industrial Conference¿ (9-12 June 2015, UCD) [Details]
N.J. English (2015) Massively-parallel molecular-simulation studies of ice and clathrate-hydrate nano-crystal and precursor formation PRACE Scientific and Industrial Conference 2015, Dublin (26-28 May 2015) [Details]
P.F. Carey, N.J. English and R. Long (2015) Defect physics in tin-based hybrid perovskites: a hybrid DFT study PSI-K Conference 2015, Donostia, San Sebastian (6-10 Sep. 2015) [Details]
N.J. English (2014) Overview of molecular simulation at UCD Irish Atomistic Simulators Meeting Queens' University, Belfast, [Details]
N. Wadnerkar and N.J. English (2013) Hybrid DFT approach for prediction of band gaps in metal oxides DFT 2013 (9-13 Sep 2013, Durham Univ.) [Details]
C O'Connor, DF Schreiber, C Grave, S Bandaru, NJ. English, J.M.D. MacElroy and AD Phillips (2013) Ruthenium beta-diketiminate complexes as catalysts for the rapid and efficient dehydrogenation of ammonia borane American Chemical Society Spring Meeting (7-11 Apr 2013, New Orleans) [Details]
N.J. English (2013) Acceleration and scaling of molecular dynamics on specialist and mass ively - parallel hardware platforms Irish/Dell HPC Meeting Dunsink Observatory, Dublin, [Details]
S. Bandaru, N.J. English and A.D. Phillips (2012) Bifunctional arene ruthenium catalysts for dehydrogenation of ammonia borane: a density functional theory study Current Trends in Computational Chemistry [Details]
M.M. El-Hendawy, N.J. English and D.A. Mooney (2012) Comparative Studies for Evaluation of CO2 fixation in the cavity of the Rubisco Enzyme using QM, QM/MM and Linear-Scaling DFT methods Nanoscale Simulators in Ireland Annual Meeting [Details]
N.J. English and J.S. Tse (2012) Influence of pressure on methane hydrates Nanoscale Simulators in Ireland Annual Meeting [Details]
P. Dev, S.A. Agrawal and N.J. English (2012) Assessing the fitness of various exchange-correlation functionals for TD-DFT studies of charge-transfer excitations in organic dyes American Physical Society Spring Meeting [Details]
M.K. Awad, T.A. Fayed, S.H. Etio, M.M. El-Hendawy and N.J. English (2012) Effect of Aromatic Ring Size on the Photophysics and Photochemistry of Styrylbenzothiazole Smart Surfaces 2012 Conference [Details]
P. Dev, S.A. Agrawal and N.J. English (2012) Assessing the fitness of various exchange-correlation functionals for TD-DFT studies of charge-transfer excitations in organic dyes Smart Surfaces 2012 Conference [Details]
J.-A. Garate, N.J. English, A.J. Singh, K. Ryan, J.M.D. MacElroy and D.A. Mooney (2012) Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorods Smart Surfaces 2012 Conference [Details]
K. A. McDonnell, M. Rahman, N.J. English, D.P. Dowling (2012) The Evaluation of a Microblasting Technique for the Deposition of TiO2 Coatings onto Metal, Glass and Polymer Substrates Smart Surfaces 2012 Conference [Details]
N.J. English, P. Gorman, S. Bandaru and J.M.D. MacElroy (2012) Molecular Modelling of Hydrogen Storage Solar Fuels Workshop: Potential, Opportunities and Challenges [Details]
N.J. English and J.S. Tse (2012) Pressure-induced amorphisation of methane hydrate Telluride Workshop on the Microscopic Description of Gas Clathrates [Details]
M. Rahman, A. Petronilho, M. Albrecht, S. Bandaru, N.J English and J.M.D. MacElroy (2012) Perspectives on solar energy conversion Electrochem 2012 [Details]
N.J. English and J.S. Tse (2012) Density Fluctuation in Water and Pressure-Induced Amorphization of Ice Japan-Russia International Workshop MSSMBS [Details]
K.A. McDonnell, N.J. English, C.P. Stallard, M. Rahman, D.P. Dowling (2012) Preparation, Characterisation and Evaluation of Nano-structured Micro-blasted TiO2 Coatings Nanosmat Conference [Details]
N.J. English (2011) Molecular Dynamics Study of Clathrate Hydrate Dissociation International Conference on Gas Hydrates [Details]
K.A. McDonnell, N.J. English, M. Rahman and D. Dowling (2011) Influence of Heat Treatments and Doping on the Properties of Titanium used in Solar Hydrogen Production European Photovoltaic Solar Energy Conference [Details]
R. Long and N.J. English; (2011) Band gap engineering on TiO2 from first-principle calculations China Physics Annual Meeting Hangzhou, China, , 14-SEP-11 - 19-SEP-11 [Details]
K.A. McDonnell, Binh H. Q.Dang, M Rahman, N.J. English, D Dowling; (2011) Influence of Heat Treatments and Doping on the Properties of Titania used in Solar Hydrogen Production European Photovoltaic Solar Energy Conference Hamburg, , 05-SEP-11 - 09-SEP-11 [Details]
N.J. English; (2011) Molecular Dynamics Study of Clathrate Hydrate Dissociation International Conference on Gas Hydrates Edinburgh, , 17-JUL-11 - 21-JUL-11 [Details]
M.M. El-Hendawy; (2011) Possible Mechanisms for Atmospheric CO2 Fixation in the Cavity of Dinuclear Zinc (II) Octa-Azacryptates International Conference on Carbon Dioxide Utilisation Dijon, , 27-JUL-11 - 30-JUL-11 [Details]
G.Y. Solomentsev, N.J. English and D.A. Mooney; (2011) Denaturation of hen egg white lysozyme in electromagnetic fields: a molecular dynamics study ACAM-CECAM Workshop on Molecular Simulation in Electric and Electromagnetic Fields UCD, Dublin, , 19-MAY-11 - 21-MAY-11 [Details]
G.Y. Solomentsev, N.J. English and P. O'Brien; (2011) Non-equilibrium MD study of electric and low-frequency microwave fields on hen egg white lysozyme ACAM-CECAM Workshop on Molecular Simulation in Electric and Electromagnetic Fields UCD, Dublin, , 19-MAY-10 - 21-MAY-11 [Details]
R. Long and N.J. English; (2011) Synergistic effects on band gap-narrowing in titania by doping from first-principles calculations: density functional theory studies Materials Research Society Spring Meeting San Francisco, , 25-APR-11 - 29-APR-11 [Details]
R. Long and N.J. English (2011) Band gap engineering on TiO2 from first-principle calculations China Physics Annual Meeting [Details]
R. Kavethekar, N.J. English, J.M.D. MacElroy; (2010) Classical Molecular Simulation of the Titania-Water Interface International Bunsen Discussion Meeting on Light Harvesting and Solar Energy Conversion Stuttgart, , 29-MAR-10 - 31-MAR-10 [Details]
S.A. Agarwal, N.J. English, K.R. Thampi, J.M.D. MacElroy, D.A. Mooney; (2010) ¿ Titanocene and organic dye adsorption studies on the TiO2 surface using ab-initio and molecular dynamics approaches International Bunsen Discussion Meeting on Light Harvesting and Solar Energy Conversion Stuttgart, , 29-MAR-10 - 31-MAR-10 [Details]
N.J. English and J.S. Tse; (2010) Thermal Conductivity in Amorphous Ices from Molecular Dynamics International Conference on Physics and Chemistry of Ice Sapporo, , 05-SEP-10 - 10-SEP-10 [Details]
N.J. English and J.S. Tse; (2010) Mechanisms of Thermal Conduction in Various Polymorphs of Methane Hydrates International Conference on Physics and Chemistry of Ice Sapporo, , 05-SEP-10 - 10-SEP-10 [Details]
R. Long and N.J. English; (2010) ¿ Synergistic effects of metal-nonmetal codoping on visible light activated photocatalyst of anatase titania: an ab initio calculation International Conference on Powering a Greener Future: Nanomaterials and Solar Energy Conversion Cairo, , 13-FEB-10 - 17-FEB-10 [Details]
Agrawal, S., English, N., Mooney, D.A., JMacElroy, J.M.D.; (2010) Titanocene and organic dye adsorption studies on TiO2 surface using ab-initio and Molecular Dynamics Approaches Light Harvesting and Solar Energy Conversion Stuttgart, Germany, [Details]
Kavathekar, R., English, N., Mooney, D.A., MacElroy, J.M.D.; (2010) Classical Simulation of TiO2 Water Interface Light Harvesting and Solar Energy Conversion Stuttgart, Germany, [Details]
N.J. English and J.S. Tse; (2010) Mechanisms of Thermal Conduction in Various Polymorphs of Methane Hydrates ACAM-CECAM Workshop on Molecular Simulation of Clathrate Hydrates UCD, Dublin, , 06-MAY-10 - 08-MAY-10 [Details]
K. McDonnell, N.J. English and D. Dowling; (2010) Influence of Chromium Doping on the Optical Properties of TiO2 Coatings Materials Ireland Conference Dublin, , 13-DEC-10 - 14-DEC-10 [Details]
Kavathekar, R., English, N., MacElroy, J.M.D.; (2009) Classical Simulation of TiO2 - Water simulations Computer Simulation of Oxides Trinity College Dublin, [Details]
Agrawal, S., J English, N.J., Mooney, D.A., MacElroy, J.M.D.; (2009) Titanocene Adsorption Studies on TiO2 (110) Rutile Surface using Ab-initio and Molecular Dynamics Approaches Computer Simulation of Oxides Trinity College Dublin, [Details]
S. Agarwal, N.J. English, J.M.D. MacElroy and D.A. Mooney; (2009) Titanocene Adsorption Studies on Rutile (110) Surface using Ab-initio and Molecular Dynamics Approaches ACAM-CECAM Workshop on Computer Simulation of Metal Oxides Trinity College Dublin, , 09-SEP-09 - 11-SEP-09 [Details]
R. Kavethekar, N.J. English, J.M.D. MacElroy and D.A. Mooney; (2009) Classical Simulation of the Titania-Water Interface ACAM-CECAM Workshop on Computer Simulation of Metal Oxides Trinity College Dublin, , 09-SEP-09 - 11-SEP-09 [Details]
R. Long and N.J. English; (2009) Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania ACAM-CECAM Workshop on Computer Simulation of Metal Oxides Trinity College Dublin, , 09-SEP-09 - 11-SEP-09 [Details]
N.J. English and J.S. Tse; (2009) Resonance Scattering of Phonon Glass-Like Thermal Conductivity in Crystalline Solids Conference of Asian Consortium on Computational Materials Science Hanoi, , 07-SEP-09 - 11-SEP-09 [Details]
J.A. Garate, N.J. English and J.M.D. MacElroy; (2009) Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and Presence of Electric and Electromagnetic Fields CECAM Workshop on Simulation Approaches to Problems in Molecular and Cell Biology San Sebastian, , 31-AUG-09 - 05-SEP-09 [Details]
N.J. English; (2009) Molecular Simulation Studies of Materials for Solar Energy Applications World Congress of Chemical Engineering Montreal, , 23-AUG-09 - 27-AUG-09 [Details]
N.J. English; (2009) Remote teaching of molecular simulation courses by videoconferencing and online delivery American Chemical Society Autumn meeting Washington, D.C, , 16-AUG-09 - 20-AUG-09 [Details]
N.J. English; (2009) The role of audiovisual technology in remote engineering/science education: case study of videoconferencing and online delivery European Society for Engineering Education (SEFI) Annual Meeting Rotterdam, , 01-JUL-09 - 03-JUL-09 [Details]
N.J. English, G.Y. Solomentsev and P. O'Brien; (2009) Non-Equilibrium MD Study of Electric and Low-Frequency Microwave Fields on Hen Egg White Lysozyme American Chemical Society Autumn Meeting Washington, D.C, , 16-AUG-09 - 20-AUG-09 [Details]
R. Long and N.J. English; (2009) Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania American Chemical Society Autumn Meeting Washington, D.C, , 16-AUG-09 - 20-AUG-09 [Details]
R. Long and N.J. English; (2009) Density functional theory description of the mechanism of ferromagnetism in boron-doped SnO2 International Conference on Magnetism 2009 Karlsruhe, , 26-JUL-09 - 30-JUL-09 [Details]
N.J. English and D.A. Mooney; (2009) Molecular Simulation Studies of E/m Field Effects on Ionic Liquid-Water Mixtures ACAM-CECAM Meeting on Molecular Simulation of Ionic Liquids Univ. College Dublin, , 06-AUG-09 - 08-AUG-09 [Details]
N.J. English and D.A. Mooney; (2009) Molecular Simulation Studies of E/m Field Effects on Neat Ionic Liquids ACAM-CECAM Meeting on Molecular Simulation of Ionic Liquids Univ. College Dublin, , 06-APR-09 - 08-APR-09 [Details]
N.J. English and J.S. Tse; (2009) Mechanisms of Thermal Conduction in Methane Hydrates American Institute of Chemical Engineers Annual Meeting Nashville, , 08-NOV-09 - 13-NOV-09 [Details]
R. Long and N.J. English; (2009) Density Functional Theory Studies of Doping in Both Bulk- and Surface-State Titania American Institute of Chemical Engineers Annual Meeting Nashville, , 08-NOV-09 - 13-NOV-09 [Details]
N.J. English; (2009) MD Study of Thermal-Driven Methane Hydrate Dissociation ACAM-CECAM Workshop on HPC and Towards Microscale Simulation Univ. College Dublin, , 14-OCT-09 - 16-OCT-09 [Details]
R. Kavethekar, N.J. English, J.M.D. MacElroy and D.A. Mooney; (2009) Classical Simulation of the Titania-Water Interface ACAM-CECAM Workshop on HPC and Towards Microscale Simulation Univ. College Dublin, , 14-OCT-09 - 16-OCT-09 [Details]
J.A. Garate, N.J. English and D.A. Mooney; (2009) Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and Presence of Electric and Electromagnetic Fields ACAM-CECAM Workshop on HPC and Towards Microscale Simulation Univ. College Dublin, , 14-OCT-09 - 16-OCT-09 [Details]
R. Long and N.J. English; (2009) Magnetic properties of first-row element-doped ZnS semiconductors from first-principles calculations International Conference on Multi-Functional Materials and Structures Qingdao, China, , 09-OCT-09 - 12-OCT-09 [Details]
N.J. English and G.Y. Solomentsev; (2009) Studies of Hydrogen Bond Lifetimes and Energetics in Proteins Chemical Computing Group European User Group Meeting (invited) Basel, , 29-SEP-09 - 30-SEP-09 [Details]
J.A. Garate, N.J. English and J.M.D. MacElroy; (2008) ¿ Carbon Nanotube Assisted Water Self-Diffusion Across Lipid Membranes in the Absence and Presence of Electric and Electromagnetic Fields American Institute of Chemical Engineers Annual Meeting Philadelphia, , 16-NOV-08 - 21-NOV-08 [Details]
MacElroy, J.M.D., Garate, J.-A., English, N.J.; (2008) The Influence of Electric and Electromagnetic Fields on Water Self-diffusion within Carbon Nanotubes Implanted in Lipid Membranes AIChE National Annual Meeting, Philadelphia, Pennsylvania [Details]
N.J. English and J.S. Tse; (2008) Molecular Dynamics Study of Thermal Conduction in Methane Hydrates (invited) 1st Telluride Workshop on Clathrate Hydrates Telluride, Colorado, , 02-AUG-08 - 08-AUG-08 [Details]
N.J. English, J.S. Tse; (2008) Molecular Dynamics Study of Thermal Conduction in Methane Hydrates 6th International Conference on Gas Hydrates Vancouver, , 06-JUL-08 - 10-JUL-08 [Details]
N.J. English, R.P. Warzinski, E.J. Rosembaum, E.M. Myshakin, I.K. Gamwo, H. Jiang, K.D. Jordan, D.W. Shaw; (2008) Thermal Properties of Methane Hydrate by Experiment and Modelling and Impacts Upon Technology 6th International Conference on Gas Hydrates Vancouver, , 06-JUL-08 - 10-JUL-08 [Details]
N.J. English; (2008) Research experiences and opportunities for undergraduates in classical computer molecular simulation studies: case studies International Conference on Engineering Education (ICEE 2008) Pecs-Budapest, , 28-JUL-08 - 01-AUG-08 [Details]
Mooney, D.A.; English, N.J.; (2007) Molecular Simulation Studies of E/m Field Effects on Ionic Liquid Systems Annual AICHE Meeting, Salt Lake City, Nov. 5th-9th 2007 [Details]
N.J. English; (2007) Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study NSTI Nanotech Conference 2007 Santa Clara, , 20-MAY-07 - 24-MAY-07 [Details]
N.J. English; (2007) Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study International Conference on Computational Physics, 2007 Brussels, , 04-SEP-07 - 08-SEP-07 [Details]
N.J. English, D.A. Mooney; (2007) Molecular Simulation of Electromagnetic Field Effects on Ionic Liquids 2007 AIChE Annual Meeting Salt Lake City, , 12-NOV-07 - 15-NOV-07 [Details]
English, N.J., Mooney, D.A.; (2007) Denaturation of hen egg white lysozyme in electromagnetic fields: A molecular dynamics study American Chemical Society: Spring Meeting (2007), Chicago, IL, USA, March 25-29 [Details]
English, N.J., Mooney, D.A.; (2007) Denaturation of hen egg white lysozyme in electromagnetic fields: A molecular dynamics study 7th International Conference on Nanoscience and Nanotechnology, Nanotech 2007, Santa Clara, USA [Details]
English, N.J.; (2007) Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study Spring Meeting of the ACS Chicago, Illinois, , 25-MAR-07 - 29-MAR-07 [Details]
N.J. English; (2007) Denaturation of hen egg white lysozyme in electromagnetic fields: an MD study Chemical Computing Group European User Group Meeting (invited) Berlin, , 08-OCT-07 - 09-OCT-07 [Details]
N.J. English; (2006) Application of the Linear Interaction Energy Method in Drug Design Methods of Molecular Simulation 2006 Heidelberg, , 20-SEP-06 - 22-SEP-06 [Details]
English, N.J.; (2006) Application of the Linear Interaction Energy Method in Drug Design SMI Drug Design Conference V London, UK, , 27-MAR-06 - 28-MAR-06 [Details]
N.J. English; (2006) Application of the Linear Interaction Energy Method in Drug Design Chemical Computing Group North American User Group Meeting Montreal, , 24-JUN-06 - 25-JUN-06 [Details]
N.J. English; (2005) Application of the Linear Interaction Energy Method Chemical Computing Group European User Group Meeting Cologne, , 19-SEP-09 - 20-SEP-09 [Details]
N.J. English, D.C. Sorescu and J.K. Johnson; (2005) Molecular Dynamics Study of the Effects of Microwaves on TiO2 Mobility Materials Science and Technology Conference 2005 Pittsburgh, , 25-SEP-09 - 28-SEP-09 [Details]
English, N.J.; (2005) Molecular Dynamics Simulations of Methane Hydrates at NETL Spring Meeting of the ACS San Diego CA., U.S.A, , 13-MAR-05 - 17-MAR-05 [Details]
C.E. Taylor, J.D. Leske and N.J. English; (2004) NETL¿s Methane Hydrate Research American Association of Petroleum Geologists Hedberg Research Conference Vancouver, , 12-SEP-04 - 16-SEP-04 [Details]
English, N.J.; (2004) Molecular Dynamics Simulations of Clathrate Hydrate Dissociation Annual Meeting of the AIChE Austin, , 07-NOV-04 - 12-NOV-04 [Details]
English, N.J.; (2003) Theoretical Studies of the Kinetics of Methane Hydrate Crystallisation in External Electromagnetic Fields Annual Meeting of the AIChE San Francisco, USA, , 16-NOV-03 - 21-NOV-03 [Details]
N.J. English and J.M.D. MacElroy; (2002) Atomistic Simulations of the Structural and Dynamical Properties of Liquid Water Annual Symposium of the Irish Society of Scientific and Engineering Computation Univ. College Galway, , 24-MAY-02 - 25-MAY-02 [Details]
                                                                                         

Research

Research Interests

1. Clathrate hydrates (both equilibrium properties and kinetics)

2. Properties of water (bulk, and at nanoscale/biological/polymer surfaces and in heterogeneous environments)

3. Properties of ice (crystalline and amorphous)

4. Materials for photo-driven water-splitting, e.g., (doped) iron oxide or titania and their interfaces with water

5. Fixation of carbon dioxide, especially by biomimetic approaches (including Rubisco's mysteries)

6. Applications of TD-DFT or NAMD methods (especially towards dyes or quantum dots for solar cells)

7. Materials for applications in photovoltaics

8. Thermal conduction and other thermal properties, especially in water-containing structures

9. Physical and chemical hydrogen storage, including reaction pathways and reversibility considerations

10. Biomolecular simulation (MD), especially of solvated and transmembrane proteins, or involving (gas) transport

11. Non-equilibrium MD (particularly in continuous or pulsed electric and electromagnetic fields)

12. Carbon nanotubes and nanomaterial-biological interactions

13. Water transport across membranes

14. High-Performance Computing, and microscale and accelerated MD and ab initio simulation on various novel architectures
 
 

Funding Awards

Awarding Body: SFI (2015) ¿489,833 
ERC Development/Support Grant (PI)

Awarding Body: EU Commission (2015) ¿150,000 
Marie Curie RISE (Co-PI) 'Enact'

Awarding Body: SFI (2010) ¿9,000
Workshop funding (organiser)
Molecular Simulation in External Electric and Electromagnetic Fields

Awarding Body: IRCSET-Marie Curie (2010) ¿180,446
INSPIRE Postdoctoral fellowship (Host)
Mechanisms of photoelectronic excitation in titania-dye complexes: ab initio approach

Awarding Body: SFI (2010) ¿149,808
RFP (PI)
Doping of titania and metal oxides for PV materials design

Awarding Body: IRCSET (2010) ¿88,000
Embark Postdoctoral Fellowship (Host)
Simulation of photo-electronic excitation in titania nanofilms and titania-dye complexes

Awarding Body: SFI and ESF-SimBioMa (2009) ¿12,000
Workshop funding (organiser)
Molecular Simulation of Clathrate Hydrates

Awarding Body: IRCSET (2008) ¿88,000
Embark Postdoctoral Fellowship (Host)
Quantum simulation of doping in titania and of photo-excited dyes on titania surfaces

Awarding Body: Science Foundation Ireland (2008) ¿29,000 approx. (notional value)
National Access Programme to the Tyndall Institute
Estimation of band gaps of metal oxides from quantum simulation

Awarding Body: Science Foundation Ireland (2007) ¿4.74 million
Strategic Research Cluster in Advance Biomimetic Materials for Solar Energy Conversion (Funded investigator)

Awarding Body: Royal Irish Academy (2007) ¿2,420
Research visit award

Awarding Body: UCD (2007)  ¿48,000 plus fees paid
Ad Astra PhD studentship
Computational modelling of nanoparticle-protein interactions

Awarding Body: UCD (2007) ¿1,056
Seed funding; Research Dissemination
Attendance at CCP2007 conference

Awarding Body: Science Foundation Ireland (2007) ¿448,210
Equipment Grant for High Performance Computer Cluster (Co-PI)

Awarding Body: Ireland Canada University Foundation (2007) ¿5,000
One month research visit (July/Aug '07)
Computational Modelling of Hydrogen Storage in Clathrate Hydrates - with group of Prof. J. Tse, University of Saskatchewan

Awarding Body: UCD (2007) ¿12,500
Start-up funding for purchase of computers

     

Teaching

Teaching Philosophy

The central tenet of my philosophy lies in fostering the development of independent thinking and analysis skills, particularly with respect to 'self-starter' capabilities in projects and less well-defined, real-life-oriented, professional scenarios. I instill this via open-ended research and design projects, requiring both individual performance and teamwork skills.

Modules Coordinated

201500   CHEN40450     Chemical Engineering: Chemical Engineering Project
201500   CHEN40200     Chemical Engineering: Chem&Bioproc Eng Research Proj
201500   CHEN40310     Chemical Engineering: Classical Simulation
201500   CHEN40210     Chemical Engineering: Advanced Exptal Design
201500   CHEN30140     Chemical Engineering: Process Control
201500   CHEN30150     Chemical Engineering: Chemical Engineering Design
       

Collaborators

Internal Collaborators

Prof. J.M.D. MacElroy
Dr. Damian Mooney
Prof. Ravindranathan Thampi
Dr. Denis Dowling 

These collaborations within Chemical Engineering are concerned often with solar and other renewable energies; in this respect, the Solar Energy Conversion research cluster is particularly important. However, we also have ongoing collaborations in materials fabrication, characterisation and simulations.

 
Dr. Andrew Phillips (Chemistry) - chemical hydrogen storage

External Collaborators

Prof. John Tse (Univ. of Saskatchewan)
Prof. Peter Kusalik (Univ. of Calgary)
Prof. Jose Antonio Aramburu-Zabala and Dr. Pablo Garcia-Fernandez (Univ. of Cantabria)
Prof. Oleg Prezhdo (Univ. of Rochester) 
Prof. Francesca Apollonio (Univ. di Roma, La Sapienza)
Dr. Jose Antonio Garate (Life Sciences Foundation, Santiago)