Publications 2015

2015 (77 articles)

Zoe Cournia, Toby W. Allen, Ioan Andricioaei, Bruno Antonny, Daniel Baum, Grace Brannigan, Nicolae-Viorel Buchete, Jason T. Deckman, Lucie Delemotte, Coral del Val, Ran Friedman, Paraskevi Gkeka, Hans-Christian Hege, Jer^ome Henin, Marina A. Kasimova, Antonios Kolocouris, Michael L. Klein, Syma Khalid, M. Joanne Lemieux, Norbert Lindow, Mahua Roy, Jana Selent, Mounir Tarek, Florentina Tofoleanu, Stefano Vanni, Sinisa Urban, David J. Wales, Jeremy C. Smith, Ana-Nicoleta Bondar, " Membrane Protein Structure", The Journal of Membrane Biology, 248, 2015 , 611--640, Source
Yasheng Maimaiti, Simon D. Elliott, " Precursor Adsorption on Copper Surfaces as the First Step during the Deposition of Copper: A Density Functional Study with van der Waals Correction", J. Phys. Chem. C, 119, 2015 , 9375--9385, Source
Yanji Wei, Ashkan Rafiee, Alan Henry, Frederic Dias, " Wave interaction with an oscillating wave surge converter", Ocean Engineering, 104, 2015 , 185--203, Source
Tian Tang, Ole Hededal, Philip Cardiff, " On finite volume method implementation of poro-elasto-plasticity soil model", International Journal for Numerical and Analytical Methods in Geomechanics, 39, 2015 , 1410--1430, Source
Suzanne McMahon, Saeed Amirjalayer, Wybren J. Buma, Yvonne Halpin, Conor Long, A. Denise Rooney, Sander Woutersen, Mary T. Pryce, " An investigation into the photochemistry of", Dalton Transactions, 44, 2015 , 15424--15434, Source
Sonia Sheikh, Christophe Blaszykowski, Robert Nolan, Damien Thompson, Michael Thompson, " On the hydration of subnanometric antifouling organosilane adlayers: A molecular dynamics simulation", Journal of Colloid and Interface Science, 437, 2015 , 197--204, Source
S. M. Burke, J. M. Simmie, H. J. Curran, " Critical Evaluation of Thermochemical Properties of C1-C4 Species: Updated Group-Contributions to Estimate Thermochemical Properties", Journal of Physical and Chemical Reference Data, 44, 2015 , 013101, Source
Simon D. Elliott, Gangotri Dey, Yasheng Maimaiti, Hayrensa Ablat, Ekaterina A. Filatova, Glen N. Fomengia, " Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition", Advanced Materials, 28, 2015 , 5367--5380, Source
Sean Kelly, Judith Golda, Miles M Turner, Volker Schulz-von der Gathen, " Gas and heat dynamics of a micro-scaled atmospheric pressure plasma reference jet", Journal of Physics D: Applied Physics, 48, 2015 , 444002, Source
Sajjad Yousefian, Franccois Gauthier, Amadeo Moran-Guerrero, Robert R. Richardson, Henry J. Curran, Nathan J. Quinlan, Rory F. D. Monaghan, " Simplified Approach to the Prediction and Analysis of Temperature Inhomogeneity in Rapid Compression Machines", Energy & Fuels, 29, 2015 , 8216--8225, Source
Sajad Alimohammadi, Darina B. Murray, Tim Persoons, " On the numerical-experimental analysis and scaling of convective heat transfer to pulsating impinging jets", International Journal of Thermal Sciences, 98, 2015 , 296--311, Source
Ruben De Bruycker, Hans-Heinrich Carstensen, John M. Simmie, Kevin M. Van Geem, Guy B. Marin, " Experimental and computational study of the initial decomposition of gamma-valerolactone", Proceedings of the Combustion Institute, 35, 2015 , 515--523, Source
Rachel M. Mulungye, Dan Lucas, Miguel D. Bustamante, " Symmetry-plane model of 3D Euler flows and mapping to regular systems to improve blowup assessment using numerical and analytical solutions", Journal of Fluid Mechanics, 771, 2015 , 468--502, Source
Phillip~J. Stansfeld, Joseph~E. Goose, Martin Caffrey, Elisabeth~P. Carpenter, Joanne~L. Parker, Simon Newstead, Mark~S.P. Sansom, " MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes", Structure, 23, 2015 , 1350--1361, Source
Peter N. Nirmalraj, Damien Thompson, Heike E. Riel, " Capturing the embryonic stages of self-assembly - design rules for molecular computation", Scientific Reports, 5, 2015 , , Source
Pablo G. Jambrina, Nora Rauch, Ruth Pilkington, Katja Rybakova, Lan K. Nguyen, Boris N. Kholodenko, Nicolae-Viorel Buchete, Walter Kolch, Edina Rosta, " Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation", Angewandte Chemie International Edition, 55, 2015 , 983--986, Source
Oliver Gressel, Martin E. Pessah, " CHARACTERIZING THE MEAN-FIELD DYNAMO IN TURBULENT ACCRETION DISKS", The Astrophysical Journal, 810, 2015 , 59, Source
Niall J. Maher, Haowen Diao, Justine OtextquotesingleSullivan, Elisa Fadda, Frances Heaney, John McGinley, " Lower rim isoxazole-calix[4]arene derivatives as fluorescence sensors for copper(II) ions,", Tetrahedron, 71, 2015 , 9223--9233, Source
M. Padmanath, Robert G. Edwards, Nilmani Mathur, Michael Peardon and, " Spectroscopy of doubly charmed baryons from lattice QCD", Phys. Rev. D, 91, 2015 , , Source
Marco Lauricella, Simone Meloni, Shuai Liang, Niall J. English, Peter G. Kusalik, Giovanni Ciccotti, " Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation", J. Chem. Phys., 142, 2015 , 244503, Source
Mahdi Shirazi, Simon D. Elliott, " Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions", Nanoscale, 7, 2015 , 6311--6318, Source
Li Yuan, Nisachol Nerngchamnong, Liang Cao, Hicham Hamoudi, Enrique del Barco, Max Roemer, Ravi K. Sriramula, Damien Thompson, Christian A. Nijhuis, " Controlling the direction of rectification in a molecular diode", Nat. Comm. D, 6, 2015 , 6324, Source
Li Jiang, C. S. Suchand Sangeeth, Li Yuan, Damien Thompson, Christian A. Nijhuis, " One-Nanometer Thin Monolayers Remove the Deleterious Effect of Substrate Defects in Molecular Tunnel Junctions", Nano Letters, 15, 2015 , 6643--6649, Source
Lida Ansari, Giorgos Fagas, James C. Greer, " Strained semimetallic and semiconducting SnNW", 2015 IEEE 15th International Conference on Nanotechnology (IEEE-NANO), book, 2015 , , Source
Letizia Chiodo, Ther`ese E. Malliavin, Luca Maragliano, Grazia Cottone, Giovanni Ciccotti, " A Structural Model of the Human $upalpha$7 Nicotinic Receptor in an Open Conformation", PLOS ONE, 10, 2015 , e0133011, Source
Lennon O Naraigh, Selma Shun, Aurore Naso, " Flow-parametric regulation of shear-driven phase separation in two and three dimensions", Phys. Rev. E, 91, 2015 , , Source
Lara M. Cassidy, Rui Martiniano, Eileen M. Murphy, Matthew D. Teasdale, James Mallory, Barrie Hartwell, Daniel G. Bradley, " Neolithic and Bronze Age migration to Ireland and establishment of the insular Atlantic genome", Proceedings of the National Academy of Sciences, 113, 2015 , 368--373, Source
Kimberly N. Urness, Qi Guan, Tyler P. Troy, Musahid Ahmed, John W. Daily, G. Barney Ellison, John M. Simmie, " Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran", J. Phys. Chem. A, 119, 2015 , 9962--9977, Source
Kieran P. Somers, John M. Simmie, " Benchmarking Compound Methods (CBS-QB3", J. Phys. Chem. A, 119, 2015 , 8922--8933, Source
Judith Würmel, John M. Simmie, Michelle M. Losty, Cathal D. McKenna, " Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects", J. Phys. Chem. A, 119, 2015 , 6919--6927, Source
Juan C. Garcia, Michael Nolan, N. Aaron Deskins, " The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling", J. Chem. Phys., 142, 2015 , 024708, Source
John O'Sullivan, Conor Sweeney, Paul Nolan, Emily Gleeson, " A high-resolution", International Journal of Climatology, 36, 2015 , 1256--1267, Source
John M. Simmie, Kieran P. Somers, " Benchmarking Compound Methods (CBS-QB3", J. Phys. Chem. A, 119, 2015 , 7235--7246, Source
John M. Simmie, " A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3", J. Phys. Chem. A, 119, 2015 , 10511--10526, Source
J. Beutier, R. Vuilleumier, S. Bonella, G. Ciccotti, " Gas phase infrared spectra from quasi-classical Kubo time correlation functions", Molecular Physics, 113, 2015 , 2894--2904, Source
Heather Doyle, Stefan Lohfeld, Lutz Dürselen, Peter McHugh, " Computational modelling of ovine critical-sized tibial defects with implanted scaffolds and prediction of the safety of fixator removal", Journal of the Mechanical Behavior of Biomedical Materials, 44, 2015 , 133--146, Source
Hadi H. Arefi, Michael Nolan, Giorgos Fagas, " Role of the Head and/or Tail Groups of Adsorbed -[Xhead group]-Alkyl-[Xtail group] [X ", J. Phys. Chem. C, 119, 2015 , 11588--11597, Source
Grzegorz Nawrocki, Pierre-Andre Cazade, Damien Thompson, Marek Cieplak, " Peptide Recognition Capabilities of Cellulose in Molecular Dynamics Simulations", J. Phys. Chem. C, 119, 2015 , 24404--24416, Source
Goar Sanchez-Sanz, Cristina Trujillo, Isabel Rozas, Ibon Alkorta, " Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene", Phys. Chem. Chem. Phys., 17, 2015 , 14961--14971, Source
Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Theoretical study of cyanophosphines: Pnicogen vs. dipole-dipole interactions", Computational and Theoretical Chemistry, 1053, 2015 , 305--314, Source
Goar Sanchez-Sanz, " Aromatic behaviour of benzene and naphthalene upon pnictogen substitution", Tetrahedron, 71, 2015 , 826--839, Source
Gert Aarts, Chris Allton, Alessandro Amato, Pietro Giudice, Simon Hands, Jon-Ivar Skullerud, " Electrical conductivity and charge diffusion in thermal QCD from the lattice", Journal of High Energy Physics, 2015, 2015 , , Source
Gerard L. Brien, Evan Healy, Emilia Jerman, Eric Conway, Elisa Fadda, Darragh O'Donovan, Andrei V. Krivtsov, Alan M. Rice, Conor J. Kearney, Andrew Flaus, Simon S. McDade, Seamus J. Martin, Aoife McLysaght, David J. O'Connell, Scott A. Armstrong, Adrian P. Bracken, " A chromatin-independent role of Polycomb-like 1 to stabilize p53 and promote cellular quiescence", Genes & Development, 29, 2015 , 2231--2243, Source
Gareth C. Murphy, Martin E. Pessah, " ON THE ANISOTROPIC NATURE OF MRI-DRIVEN TURBULENCE IN ASTROPHYSICAL DISKS", The Astrophysical Journal, 802, 2015 , 139, Source
Florentina Tofoleanu, Bernard R. Brooks, Nicolae-Viorel Buchete, " Modulation of Alzheimers Ab Protofilament-Membrane Interactions by Lipid Headgroups", ACS Chemical Neuroscience, 6, 2015 , 446--455, Source
E. Scullion, O. Engvold, Y. Lin, L. Rouppe van der Voort, " OBSERVING CASCADES OF SOLAR BULLETS AT HIGH RESOLUTION. II.", The Astrophysical Journal, 814, 2015 , 123, Source
Ergun Biccici, Lucia Specia, " QuEst for High Quality Machine Translation", The Prague Bulletin of Mathematical Linguistics, 103, 2015 , , Source
Ergun Biccici, Andy Way, " Referential translation machines for predicting semantic similarity", Language Resources and Evaluation, 50, 2015 , 793--819, Source
Eppie R. Jones, Gloria Gonzalez-Fortes, Sarah Connell, Veronika Siska, Anders Eriksson, Rui Martiniano, Russell L. McLaughlin, Marcos Gallego Llorente, Lara M. Cassidy, Cristina Gamba, Tengiz Meshveliani, Ofer Bar-Yosef, Werner Müller, Anna Belfer-Cohen, Zinovi Matskevich, Nino Jakeli, Thomas F. G. Higham, Mathias Currat, David Lordkipanidze, Michael Hofreiter, Andrea Manica, Ron Pinhasi, Daniel G. Bradley, " Upper Palaeolithic genomes reveal deep roots of modern Eurasians", Nat. Comm. D, 6, 2015 , 8912, Source
Eoin A. Murphy, Adrian S. Dunne, David M. Martin, Fergal J. Boyle, " Oxygen Mass Transport in Stented Coronary Arteries", Annals of Biomedical Engineering, 44, 2015 , 508--522, Source
Enda L. Boland, James A. Grogan, Claire Conway, Peter E. McHugh, " Computer Simulation of the Mechanical Behaviour of Implanted Biodegradable Stents in a Remodelling Artery", JOM, 68, 2015 , 1198--1203, Source
Elisa Fadda, " The role of conformational selection in the molecular recognition of the wild type and mutants XPA67-80peptides by ERCC1", Proteins: Structure, 83, 2015 , 1341--1351, Source
D.M. Grogan, C.M. O Bradaigh, S.B. Leen, " A combined XFEM and cohesive zone model for composite laminate microcracking and permeability", Composite Structures, 120, 2015 , 246--261, Source
D. J. O'Brien, L. Leon-Vintro, B. McClean, " Small field detector correction factors kQclin", Medical Physics, 43, 2015 , 411--423, Source
Dianfan Li, Phillip J. Stansfeld, Mark S. P. Sansom, Aaron Keogh, Lutz Vogeley, Nicole Howe, Joseph A. Lyons, David Aragao, Petra Fromme, Raimund Fromme, Shibom Basu, Ingo Grotjohann, Christopher Kupitz, Kimberley Rendek, Uwe Weierstall, Nadia A. Zatsepin, Vadim Cherezov, Wei Liu, Sateesh Bandaru, Niall J. English, Cornelius Gati, Anton Barty, Oleksandr Yefanov, Henry N. Chapman, Kay Diederichs, Marc Messerschmidt, Sebastien Boutet, Garth J. Williams, M. Marvin Seibert, Martin Caffrey, " Ternary structure reveals mechanism of a membrane diacylglycerol kinase", Nat. Comm. D, 6, 2015 , 10140, Source
David Weidt, Lukasz Figiel, " Effect of CNT waviness and van der Waals interaction on the nonlinear compressive behaviour of epoxy/CNT nanocomposites", Composites Science and Technology, 115, 2015 , 52--59, Source
Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " Halogen", New Journal of Chemistry, 39, 2015 , 6791--6802, Source
Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " Computational Study of Proton Transfer in Tautomers of 3- and 5-Hydroxypyrazole Assisted by Water", ChemPhysChem, 16, 2015 , 2140--2150, Source
Cristina Trujillo, Goar Sanchez-Sanz, " A Study of pi-pi Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbon/Nucleobase Complexes", ChemPhysChem, 17, 2015 , 395--405, Source
Cristina Trujillo, Ana Rodriguez-Sanz, Isabel Rozas, " Aromatic Amino Acids-Guanidinium Complexes through Cation-pi Interactions", Molecules, 20, 2015 , 9214--9228, Source
Christopher D. Cluxton, Brian E. Caffrey, Gemma K. Kinsella, Paul N. Moynagh, Mario A. Fares, Padraic G. Fallon, " Functional conservation of an ancestral Pellino protein in helminth species", Scientific Reports, 5, 2015 , , Source
C H Patterson, " Atomic and electronic structures of Si(1 1 1)-Au and (6 x 6)-Au surfaces", Journal of Physics: Condensed Matter, 27, 2015 , 475001, Source
Catherine M. Kelly, Thomas Northey, Kate Ryan, Bernard R. Brooks, Andrei L. Kholkin, Brian J. Rodriguez, Nicolae-Viorel Buchete, " Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field", Biophysical Chemistry, 196, 2015 , 16--24, Source
Catherine M. Kelly, Julien Muzard, Bernard R. Brooks, Gil U. Lee, Nicolae-Viorel Buchete, " Structure and dynamics of the fibronectin-III domains of Aplysia californica cell adhesion molecules", Phys. Chem. Chem. Phys., 17, 2015 , 9634--9643, Source
Cathal O Broin, L. A. A. Nikolopoulos, " R-matrix-incorporating-time method for H2 in short and intense laser fields", Phys. Rev. A, 92, 2015 , , Source
Carlo Motta, Fedwa El-Mellouhi, Stefano Sanvito, " Charge carrier mobility in hybrid halide perovskites", Scientific Reports, 5, 2015 , , Source
Carlo Motta, Fedwa El-Mellouhi, Sabre Kais, Nouar Tabet, Fahhad Alharbi, Stefano Sanvito, " Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3", Nature Communications, 6, 2015 , , Source
Buket Benek Gursoy, Steve Kirkland, Oliver Mason, Sergeui Sergeev, " The Markov Chain Tree Theorem in commutative semirings and the State Reduction Algorithm in commutative semifields", Linear Algebra and its Applications, 468, 2015 , 184--196, Source
Borislav Naydenov, Ivan Rungger, Mauro Mantega, Stefano Sanvito, John J. Boland, " Single-Atom Based Coherent Quantum Interference Device Structure", Nano Letters, 15, 2015 , 2881--2886, Source
B. Egan, M.A. McCarthy, R.M. Frizzell, C.T. McCarthy, " Finite element analysis of catastrophic failure of dynamically-loaded countersunk composite fuselage joints", Composite Structures, 133, 2015 , 1198--1208, Source
Awadhesh Narayan, Ivan Rungger, Stefano Sanvito, " Single atom anisotropic magnetoresistance on a topological insulator surface", New Journal of Physics, 17, 2015 , 033021, Source
Apostolos A. Christou, Rosemary M. Killen, Matthew H. Burger, " The meteoroid stream of comet Encke at Mercury: Implications for MErcury Surface", Geophysical Research Letters, 42, 2015 , 7311--7318, Source
Anna Kaskova Gheorghescu, Bartlomiej Tywoniuk, Johannes Duess, Nicolae-Viorel Buchete, Jennifer Thompson, " Exposure of chick embryos to cadmium changes the extra-embryonic vascular branching pattern and alters expression of VEGF-A and VEGF-R2", Toxicology and Applied Pharmacology, 289, 2015 , 79--88, Source
Andrew E. Webb, Z. Nevin Gerek, Claire C. Morgan, Thomas A. Walsh, Christine E. Loscher, Scott V. Edwards, Mary J. OConnell, " Adaptive Evolution as a Predictor of Species-Specific Innate Immune Response", Molecular Biology and Evolution, 32, 2015 , 1717--1729, Source
Ali Faqeeh, Sergey Melnik, James P. Gleeson, " Network cloning unfolds the effect of clustering on dynamical processes", Phys. Rev. E, 91, 2015 , , Source
Ahmed M. El-Nahas, John M. Simmie, Ahmed H. Mangood, Kimihiko Hirao, Jong-Won Song, Mark A. Watson, Tetsuya Taketsugu, Nobuaki Koga, " Assessment of hybrid", Molecular Physics, 113, 2015 , 1630--1635, Source
Aaron Byrne, Niall J. English, Udo Schwingenschlögl, David F. Coker, " 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", J. Phys. Chem. C, 120, 2015 , 21--30, Source