Predictive Modelling Cluster
Predictive Modelling
Engineering the Future with Computational Insight.This area involves using mathematical models and simulations to analyse complex systems across different field and solve real world problems. Key applications of modelling within the cluster include material science, quantum devices, nanotechnology and energy conservation and generation.
Multiscale Materials Modelling Laboratory
The group specializes in computational and theoretical modeling of materials across scales, using multiscale methods, machine learning, and AI. Their work spans condensed matter physics, materials science, and computational chemistry, with strong collaborations and access to high-performance computing facilities.
Quantum Device Modelling
The group specializes in quantum engineering and modeling of advanced materials and devices, focusing on nanoscale electronic, vibrational, and magnetic properties, as well as quantum, phonon, and spin transport under various environmental effects. Research includes molecular electronics, energy harvesting, biological sensing, and 1D and 2D materials like graphene and carbon nanotubes. They utilize multiscale modeling methods, including density functional theory and quantum transport, co-developing the GOLLUM simulation tool for next-generation quantum transport studies.
Computational Nanotechnology Laboratory
The group focuses on theory and computational modeling of nanomaterials and devices, with expertise in electronic and phononic transport at the nanoscale, thermoelectric materials, nanotransistors, and electronic devices. Their work includes developing large-scale simulators and exploring energy conversion and generation technologies.
James Kermode
I am Professor of Materials Modelling in the School of Engineering at the University of Warwick, where I am also currently serving as Head of Research (Deputy Head of School). I also direct the EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) and the Warwick Centre for Predictive Modelling (WCPM).
Michael Faulkner
I'm an Assistant Professor in the Warwick Centre for Predictive Modelling. My academic career started as a PhD student at University College London and Ecole normale supérieure de Lyon from 2011 to 2015, under the co-supervision of Steve Bramwell and Peter Holdsworth. After a short postdoc and teaching position at Bristol Mathematics, I then moved to Bristol Physics in August 2017 after winning an EPSRC postdoctoral research fellowship. I was also a visiting scientist at Ecole normale supérieure (Paris) from September 2017 to October 2018, and won a Max Planck Institute research fellowship to visit the Max Planck Institute for the Physics of Complex Systems in Dresden in April 2018.
- He, Peng, Daaoub, Abdalghani H. S., Sangtarash, Sara, Sadeghi, Hatef, Yoon, Hyo Jae, 2024. Thermopower in underpotential deposition-based molecular junctions. Nano Letters, 24 (6), pp. 1988-1995
- Li, Zhen, Graziosi, Patrizio, Neophytou, Neophytos, 2024. Efficient first-principles electronic transport approach to complex band structure materials : the case of n -type Mg 3 Sb 2. npj Computational Materials, 10 (1)
- Grigorev, Petr, Frérot, Lucas, Birks, Fraser, Gola, Adrien, Golebiowski, Jacek, Grießer, Jan, Hörmann, Johannes L., Klemenz, Andreas, Moras, Gianpietro, Nöhring, Wolfram G., Oldenstaedt, Jonas A., Patel, Punit, Reichenbach, Thomas, Rocke, Thomas, Shenoy, Lakshmi, Walter, Michael, Wengert, Simon, Zhang, Lei, Kermode, James R., Pastewka, Lars, 2024. matscipy : materials science at the atomic scale with Python. Journal of Open Source Software, 9 (93)
- Saho, Ebrima, Hindmarsh, Steven A., Sánchez, Ana M., Birks, Fraser, Kermode, James R., Dale, M. W., Fisher, David, Beanland, R., 2024. Microcracks in CVD diamond produced by scaife polishing. Diamond & Related Materials, 144
- Stenczel, Tamás K., El-Machachi, Zakariya, Liepuoniute, Guoda, Morrow, Joe D., Bartók, Albert P., Probert, Matt I. J., Csányi, Gábor, Deringer, Volker L., 2023. Machine-learned acceleration for molecular dynamics in CASTEP. Journal of Chemical Physics, 159 (4)
- Klawohn, Sascha, Darby, James P., Kermode, James R., Csányi, Gábor, Caro, Miguel A., Bartók, Albert P., 2023. Gaussian Approximation Potentials : theory, software implementation and application examples. Journal of Chemical Physics, 159
- Chelli, Yahia, Sandhu, Serena, Daaoub, Abdalghani H. S., Sangtarash, Sara, Sadeghi, Hatef, 2023. Controlling spin interference in single radical molecules. Nano Letters, 23 (9), pp. 3748-3753
- Zhang, Hewei, Zhou, Ping, Daaoub, Abdalghani, Sangtarash, Sara, Zhao, Shiqiang, Yang, Zixian, Zhou, Yu, Zou, Yu-Ling, Decurtins, Silvio, Häner, Robert, Yang, Yang, Sadeghi, Hatef, Liu, Shi-Xia, Hong, Wenjing, 2023. Atomically well-defined nitrogen doping for cross-plane transport through graphene heterojunctions. Chemical Science, 14 (22), pp. 6079-6086
- Daaoub, Abdalghani, Morris, James M. F., Béland, Vanessa A., Demay-Drouhard, Paul, Hussein, Amaar, Higgins, Simon J., Sadeghi, Hatef, Nichols, Richard J., Vezzoli, Andrea, Baumgartner, Thomas, Sangtarash, Sara, 2023. Not so innocent after all : interfacial chemistry determines charge?transport efficiency in single?molecule junctions. Angewandte Chemie International Edition, 62 (24)
- Gao, Tengyang, Daaoub, Abdalghani, Pan, Zhichao, Hu, Yong, Yuan, Saisai, Li, Yaoguang, Dong, Gang, Huang, Ruiyun, Liu, Junyang, Sangtarash, Sara, Shi, Jia, Yang, Yang, Sadeghi, Hatef, Hong, Wenjing, 2023. Supramolecular radical electronics. Journal of the American Chemical Society, 145 (31), pp. 17232-17241
- Alqahtani, Jehan, Sangtarash, Sara, Sadeghi, Hatef, 2023. Influence of environmental fluctuations on quantum interference in naphthalene and azulene. Small Science, 3 (10)
- Graziosi, Patrizio, Neophytou, Neophytos, 2023. The role of electronic bandstructure shape in improving the thermoelectric power factor of complex materials. ACS Applied Electronic Materials
- Ghiringhelli, Luca M., Baldauf, Carsten, Bereau, Tristan, Brockhauser, Sandor, Carbogno, Christian, Chamanara, Javad, Cozzini, Stefano, Curtarolo, Stefano, Draxl, Claudia, Dwaraknath, Shyam, Fekete, Ádám, Kermode, James R., Koch, Christoph T., Kühbach, Markus, Ladines, Alvin Noe, Lambrix, Patrick, Himmer, Maja-Olivia, Levchenko, Sergey V., Oliveira, Micael, Michalchuk, Adam et al (Select to open full list), 2023. Shared metadata for data-centric materials science. Scientific Data, 10 (1)
- Witt, William C., van der Oord, Cas, Gel?inyt?, Elena, Järvinen, Teemu, Ross, Andres, Darby, James P., Ho, Cheuk Hin, Baldwin, William J., Sachs, Matthias, Kermode, James R., Bernstein, Noam, Csányi, Gábor, Ortner, Christoph, 2023. ACEpotentials.jl : a Julia implementation of the atomic cluster expansion. The Journal of Chemical Physics, 159 (16)
- Anand, G., Ghosh, Swarnava, Zhang, Liwei, Anupam, Angesh, Freeman, Colin L., Ortner, Christoph, Eisenbach, Markus, Kermode, James R., 2023. Exploiting machine learning in multiscale modelling of materials. Journal of The Institution of Engineers (India) : Series D, 104, pp. 867-877
- Grigorev, Petr, Goryaeva, Alexandra M., Marinica, Mihai-Cosmin, Kermode, James R., Swinburne, Thomas D., 2023. Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods. Acta Materialia, 247
- 'Vashishtha, Parth, 'Griffith, Benjamin E., 'Fang, Yanan, 'Jaiswal, Ankit, 'Nutan, Gautam V., 'Bart?k, Albert P., 'White, Tim, 'Hanna, John V., 2022. 'Elucidation of the structural and optical properties of metal cation (Na+, K+, and Bi3+) incorporated Cs2AgInCl6 double perovskite nanocrystals. Journal of Materials Chemistry A, 10 (7), pp. 3562-3578
- 'Allen, Connor, 'Bartók, Albert P., 2022. 'Optimal data generation for machine learned interatomic potentials. Machine Learning : Science and Technology
- 'Kulik, Heather, 'Hammerschmidt, Thomas, 'Schmidt, Jonathan, 'Botti, Silvana, 'Marques, Miguel A. L., 'Boley, Mario, 'Scheffler, Matthias, 'Todorovi?, Milica, 'Rinke, Patrick, 'Oses, Corey, 'Smolyanyuk, Andriy, 'Curtarolo, Stefano, 'Tkatchenko, Alexandre, 'Bartók, Albert P., 'Manzhos, Sergei, 'Ihara, Manabu, 'Carrington, Tucker, 'Behler, Jörg, 'Isayev, Olexandr, 'Veit, Max et al (Select to open full list), 2022. 'Roadmap on machine learning in electronic structure. Electronic Structure, 4 (2)
- 'Wright, Demelza, 'Sangtarash, Sara, 'Mueller, Niclas S., 'Lin, Qianqi, 'Sadeghi, Hatef, 'Baumberg, Jeremy J., 2022. 'Vibrational stark effects : ionic influence on local fields. The Journal of Physical Chemistry Letters, 13 (22), pp. 4905-4911
- 'Spiece, Jean, 'Sangtarash, Sara, 'Mucientes, Marta, 'Molina-Mendoza, Aday J., 'Lulla, Kunal, 'Mueller, Thomas, 'Kolosov, Oleg, 'Sadeghi, Hatef, 'Evangeli, Charalambos, 2022. 'Low thermal conductivity in franckeite heterostructures. Nanoscale, 14 (7), pp. 2593-2598
- 'Ahmadi, Ramin, 'Ahmadi, Mohammad Taghi, 'Sadeghi, Hatef, 2022. 'Thermoelectric effect on linear array of graphene-based materials including fullerene, twisted graphene, and graphene nanoribbon. ECS Journal of Solid State Science and Technology, 11 (5)
- 'Roemer, Max, 'Gillespie, Angus, 'Jago, David, 'Costa-Milan, David, 'Alqahtani, Jehan, 'Hurtado-Gallego, Juan, 'Sadeghi, Hatef, 'Lambert, Colin J., 'Spackman, Peter R., 'Sobolev, Alexandre N., 'Skelton, Brian W., 'Grosjean, Arnaud, 'Walkey, Mark, 'Kampmann, Sven, 'Vezzoli, Andrea, 'Simpson, Peter V., 'Massi, Massimiliano, 'Planje, Inco, 'Rubio-Bollinger, Gabino, 'Agra?t, Nicol?s et al (Select to open full list), 2022. '2,7- and 4,9-Dialkynyldihydropyrene molecular switches : syntheses, properties, and charge transport in single-molecule junctions. Journal of the American Chemical Society, 144 (28), pp. 12698-12714
- Hurtado-Gallego, Juan, Sangtarash, Sara, Davidson, Ross, Rincón-García, Laura, Daaoub, Abdalghani, Rubio-Bollinger, Gabino, Lambert, Colin J., Oganesyan, Vasily S., Bryce, Martin R., Agraït, Nicolás, Sadeghi, Hatef, 2022. Thermoelectric enhancement in single organic radical molecules. Nano Letters, 22 (3), pp. 948-953
- Wang, Xintai, Sangtarash, Sara, Lamantia, Angelo, Dekkiche, Hervé, Forcieri, Leonardo, Kolosov, Oleg V., Jarvis, Samuel P., Bryce, Martin R., Lambert, Colin J., Sadeghi, Hatef, Robinson, Benjamin J., 2022. Thermoelectric properties of organic thin films enhanced by ? ? ? stacking. Journal of Physics: Energy, 4 (2)
- 'Serrano-Claumarchirant, Jos? F., 'Hamawandi, Bejan, 'Erg?l, Adem B., 'Cantarero, Andr?s, 'G?mez, Clara M., 'Priyadarshi, Pankaj, 'Neophytou, Neophytos, 'Toprak, Muhammet S., 2022. 'Thermoelectric inks and power factor tunability in hybrid films through all solution process. ACS Applied Materials & Interfaces, 14 (17), pp. 19295-19303
- 'Graziosi, Patrizio, 'Li, Zhen, 'Neophytou, Neophytos, 2022. 'Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor. Applied Physics Letters, 120 (7)
- Hosseini, S. Aria, Davies, Alathea, Dickey, Ian, Neophytou, Neophytos, Greaney, P. Alex, de Sousa Oliveira, Laura, 2022. Super-suppression of long phonon mean-free-paths in nano-engineered Si due to heat current anticorrelations. Materials Today Physics, 27
- Podgurschi, V., King, D. J. M., Smutna, J., Kermode, James R., Wenman, M. R., 2022. Atomistic modelling of iodine-oxygen interactions in strained sub-oxides of zirconium. Journal of Nuclear Materials, 558
- 'Zhang, Liwei, 'Onat, Berk, 'Dusson, Genevi?ve, 'McSloy, Adam, 'Anand, G., 'Maurer, Reinhard J., 'Ortner, Christoph, 'Kermode, James R., 2022. 'Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models. npj Computational Materials, 8 (1)
- 'Darby, James P., 'Kermode, James R., 'Csányi, Gábor, 2022. 'Compressing local atomic neighbourhood descriptors. npj Computational Materials, 8 (1)
- Deringer, Volker L., Bartók, Albert P., Bernstein, Noam, Wilkins, David M., Ceriotti, Michele, Csányi, Gábor, 2021. Gaussian process regression for materials and molecules. Chemical Reviews, 121 (16), pp. 10073-10141
- Muhli, Heikki, Chen, Xi, Bartók, Albert P., Hernández-León, Patricia, Csányi, Gábor, Ala-Nissila, Tapio, Caro, Miguel A., 2021. Machine learning force fields based on local parametrization of dispersion interactions : application to the phase diagram of C60. Physical Review B (Condensed Matter and Materials Physics), 104 (5)
- Bartók, Albert P., Hantal, György, Pártay, Lívia B., 2021. Insight into liquid polymorphism from the complex phase behavior of a simple model. Physical Review Letters, 127 (1)
- Musil, Felix, Grisafi, Andrea, Bartók, Albert P., Ortner, Christoph, Csányi, Gábor, Ceriotti, Michele, 2021. Physics-inspired structural representations for molecules and materials. Chemical Reviews, 121 (16), pp. 9759-9815
- 'Algharagholy, Laith A., 'Sadeghi, Hatef, 'Al-Backri, Amaal A., 2021. 'Selective sensing of 2,4,6-trinitrotoluene and triacetone triperoxide using carbon/boron nitride heteronanotubes. Materials Today Communications, 28
- Xu, Wenjun, Leary, Edmund, Sangtarash, Sara, Jirasek, Michael, González, M. Teresa, Christensen, Kirsten E., Abellán Vicente, Lydia, Agraït, Nicolás, Higgins, Simon J., Nichols, Richard J., Lambert, Colin J., Anderson, Harry L., Xu, Wenjun, Leary, Edmund, Sangtarash, Sara, Jirasek, Michael, González, M. Teresa, Christensen, Kirsten E., Abellán Vicente, Lydia, Agraït, Nicolás et al (Select to open full list), 2021. A Peierls transition in long polymethine molecular wires : evolution of molecular geometry and single-molecule conductance. Journal of the American Chemical Society, 143 (48), pp. 20472-20481
- Xu, Wenjun, Leary, Edmund, Sangtarash, Sara, Jirasek, Michael, González, M. Teresa, Christensen, Kirsten E., Abellán Vicente, Lydia, Agraït, Nicolás, Higgins, Simon J., Nichols, Richard J., Lambert, Colin J., Anderson, Harry L., 2021. A Peierls transition in long polymethine molecular wires : evolution of molecular geometry and single-molecule conductance. Journal of the American Chemical Society, 143 (48), pp. 20472-20481
- Li, Zhen, Graziosi, Patrizio, Neophytou, Neophytos, 2021. Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles. Physical Review B (Condensed Matter and Materials Physics), 104 (19)
- Khovanov, I. A., 2021. Stochastic approach for assessing the predictability of chaotic time series using reservoir computing. Chaos: An Interdisciplinary Journal of Nonlinear Science, 31 (8)
- Khovanov, Igor A., 2021. The response of a bistable energy harvester to different excitations : the harvesting efficiency and links with stochastic and vibrational resonances. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 379 (2198)
- Goryaeva, Alexandra M., Dérès, Julien, Lapointe, Clovis, Grigorev, Petr, Swinburne, Thomas D., Kermode, James R., Ventelon, Lisa, Baima, Jacopo, Marinica, Mihai-Cosmin, 2021. Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W. Physical Review Materials, 5 (10)
- Khosrownejad, S. Mostafa, Kermode, James R., Pastewka, Lars, 2021. Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations. Physical Review Materials, 5 (2)
- Buze, Maciej, Kermode, James R., 2021. Numerical-continuation-enhanced flexible boundary condition scheme applied to mode-I and mode-III fracture. Physical Review E, 103 (3)
- Pozdnyakov, Sergey N., Willatt, Michael J., Bartók, Albert P., Ortner, Christoph, Csanyi, Gabor, Ceriotti, Michele, 2020. Incompleteness of atomic structure representations. Physical Review Letters, 125
- Kilymis, Dimitrios, Bartók, Albert P., Pickard, Chris J., Forse, Alexander C., Merlet, Ce´line, 2020. Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, 22 (24), pp. 13746-13755
- George, Janine, Hautier, Geoffroy, Bartók, Albert P., Csányi, Gábor, Deringer, Volker L., 2020. Combining phonon accuracy with high transferability in Gaussian approximation potential models. The Journal of Chemical Physics, 153 (4)
- 'Tang, Zheng, 'Hou, Songjun, 'Wu, Qingqing, 'Tan, Zhibing, 'Zheng, Jueting, 'Li, Ruihao, 'Liu, Junyang, 'Yang, Yang, 'Sadeghi, Hatef, 'Shi, Jia, 'Grace, Iain, 'Lambert, Colin J., 'Hong, Wenjing, 2020. 'Solvent-molecule interaction induced gating of charge transport through single-molecule junctions. Science Bulletin, 65 (11), pp. 944-950
- 'Pawlak, R?my, 'Liu, Xunshan, 'Ninova, Silviya, 'D?Astolfo, Philipp, 'Drechsel, Carl, 'Sangtarash, Sara, 'H?ner, Robert, 'Decurtins, Silvio, 'Sadeghi, Hatef, 'Lambert, Colin J., 'Aschauer, Ulrich, 'Liu, Shi-Xia, 'Meyer, Ernst, 2020. 'Bottom-up synthesis of nitrogen-doped porous graphene nanoribbons. Journal of the American Chemical Society, 142 (29), pp. 12568-12573
- Chen, Hang, Sangtarash, Sara, Li, Guopeng, Gantenbein, Markus, Cao, Wenqiang, Alqorashi, Afaf, Liu, Junyang, Zhang, Chunquan, Zhang, Yulong, Chen, Lijue, Chen, Yaorong, Olsen, Gunnar, Sadeghi, Hatef, Bryce, Martin R., Lambert, Colin J., Hong, Wenjing, 2020. Exploring the thermoelectric properties of oligo(phenylene-ethynylene) derivatives. Nanoscale, 12 (28), pp. 15150-15156
- Sangtarash, Sara, Sadeghi, Hatef, 2020. Radical enhancement of molecular thermoelectric efficiency. Nanoscale Advances, 2 (3), pp. 1031-1035
- Zhao, Shiqiang, Wu, Qingqing, Pi, Jiuchan, Liu, Junyang, Zheng, Jueting, Hou, Songjun, Wei, Junying, Li, Ruihao, Sadeghi, Hatef, Yang, Yang, Shi, Jia, Chen, Zhaobin, Xiao, Zongyuan, Lambert, Colin, Hong, Wenjing, 2020. Cross-plane transport in a single-molecule two-dimensional van der Waals heterojunction. Science Advances, 6 (22)
- O'Driscoll, Luke J., Wang, Xintai, Jay, Michael, Batsanov, Andrei S., Sadeghi, Hatef, Lambert, Colin J., Robinson, Benjamin J., Bryce, Martin R., 2020. Carbazole-based tetrapodal anchor groups for gold surfaces : synthesis and conductance properties. Angewandte Chemie International Edition, 59 (2), pp. 882-889
- Wu, Chuanli, Alqahtani, Aminah, Sangtarash, Sara, Vezzoli, Andrea, Sadeghi, Hatef, Robertson, Craig M., Cai, Chenxin, Lambert, Colin J., Higgins, Simon J., Nichols, Richard J., 2020. In situ formation of H-bonding imidazole chains in break-junction experiments. Nanoscale, 12 (14), pp. 7914-7920
- El Abbassi, Maria, Perrin, Mickael L., Barin, Gabriela Borin, Sangtarash, Sara, Overbeck, Jan, Braun, Oliver, Lambert, Colin J., Sun, Qiang, Prechtl, Thorsten, Narita, Akimitsu, Müllen, Klaus, Ruffieux, Pascal, Sadeghi, Hatef, Fasel, Roman, Calame, Michel, 2020. Controlled Quantum Dot Formation in Atomically Engineered Graphene Nanoribbon Field-Effect Transistors. ACS Nano, 14 (5), pp. 5754-5762
- Vargiamidis, Vassilios, Vasilopoulos, P., Tahir, M., Neophytou, Neophytos, 2020. Berry curvature, orbital magnetization, and Nernst effect in biased bilayer WSe2. Physical Review B (Condensed Matter and Materials Physics), 102 (23)
- de Sousa Oliveira, Laura, Hosseini, S. Aria, Greaney, Alex, Neophytou, Neophytos, 2020. Heat current anticorrelation effects leading to thermal conductivity reduction in nanoporous Si. Physical Review B, 102 (20)
- Graziosi, Patrizio, Kumarasinghe, Chathurangi, Neophytou, Neophytos, 2020. Material descriptors for the discovery of efficient thermoelectrics. ACS Applied Energy Materials, 3 (6), pp. 5913-5926
- Graziosi, Patrizio, Neophytou, Neophytos, 2020. Ultra-high thermoelectric power factors in narrow gap materials with asymmetric bands. The Journal of Physical Chemistry C, 124 (34), pp. 18462-18473
- Archetti, Damiano, Neophytou, Neophytos, 2020. Thermoelectric properties of InA nanowires from full-band atomistic simulations. Molecules, 25 (22)
- Neophytou, Neophytos, Vargiamidis, Vassilios, Foster, Samuel, Graziosi, Patrizio, de Sousa Oliveira, Laura, Chakraborty, Dhritiman, Li, Zhen, Thesberg, Mischa, Kosina, Hans, Bennett, Nick, Pennelli, Giovanni, Narducci, Dario, 2020. Hierarchically nanostructured thermoelectric materials : challenges and opportunities for improved power factors. The European Physical Journal B, 93 (11)
- Chakraborty, Dhritiman, Karamitaheri, Hossein, de Sousa Oliveira, Laura, Neophytou, Neophytos, 2020. Effect of wave versus particle phonon nature in thermal transport through nanostructures. Computational Materials Science, 180
- Tucker Harvey, S,, Khovanov, I. A., Murai, Yuichi, Denissenko, Petr, 2020. Characterisation of aeroelastic harvester efficiency by measuring transient growth of oscillations. Applied Energy, 268
- Fedorenko, Olena A., Khovanov, Igor A., Roberts, Stephen K., Guardiani, Carlo, 2020. Changes in ion selectivity following the asymmetrical addition of charge to the selectivity filter of bacterial sodium channels. Entropy, 22 (12)
- Onat, Berk, Ortner, Christoph, Kermode, James R., 2020. Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials. The Journal of Chemical Physics, 153 (14)
- Kermode, James R., 2020. f90wrap : an automated tool for constructing deep Python interfaces to modern Fortran codes. Journal of Physics: Condensed Matter, 32 (30)
- Golebiowski, Jacek R., Kermode, James R., Haynes, Peter D., Mostofi, Arash A., 2020. Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites. Physical chemistry chemical physics : PCCP, 22 (21), pp. 12007-12014
- 'Grigorev, Petr, 'Swinburne, T. D., 'Kermode, James R., 2020. 'Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism. Physical Review Materials, 4
- Bartók, Albert P., Yates, Jonathan R., 2019. Ultrasoft pseudopotentials with kinetic energy density support : implementing the Tran-Blaha potential. Physical Review B (Condensed Matter and Materials Physics), 99 (23)
- Tran, Fabien, Doumont, Jan, Blaha, Peter, Marques, Miguel A. L., Botti, Silvana, Bartók, Albert P., 2019. On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151 (16)
- Bartók, Albert P., Yates, Jonathan R., 2019. Regularized SCAN functional. The Journal of Chemical Physics, 150 (16)
- 'Sadeghi, Hatef, 2019. 'Quantum and phonon interference-enhanced molecular-scale thermoelectricity. The Journal of Physical Chemistry C, 123 (20), pp. 12556-12562
- Bai, Jie, Daaoub, Abdalghani, Sangtarash, Sara, Li, Xiaohui, Tang, Yongxiang, Zou, Qi, Sadeghi, Hatef, Liu, Shuai, Huang, Xiaojuan, Tan, Zhibing, Liu, Junyang, Yang, Yang, Shi, Jia, Mészáros, Gábor, Chen, Wenbo, Lambert, Colin, Hong, Wenjing, 2019. Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gating. Nature Materials, 18 (4), pp. 364-369
- Takaloo, Ashkan Vakilipour, Sadeghi, Hatef, 2019. Quantum interference enhanced thermoelectricity in ferrocene based molecular junctions. Journal of Nanoscience and Nanotechnology, 19 (11), pp. 7452-7455
- El Abbassi, Maria, Sangtarash, Sara, Liu, Xunshan, Perrin, Mickael Lucien, Braun, Oliver, Lambert, Colin, van der Zant, Herre Sjoerd Jan, Yitzchaik, Shlomo, Decurtins, Silvio, Liu, Shi-Xia, Sadeghi, Hatef, Calame, Michel, 2019. Robust graphene-based molecular devices. Nature Nanotechnology, 14, pp. 957-961
- 'Mosso, Nico, 'Sadeghi, Hatef, 'Gemma, Andrea, 'Sangtarash, Sara, 'Drechsler, Ute, 'Lambert, Colin, 'Gotsmann, Bernd, 2019. 'Thermal transport through single-molecule junctions. Nano Letters, 19 (11), pp. 7614-7622
- Jesus, André H., Brommer, Peter, Westgate, Robert, Koo, Ki, Brownjohn, James, Laory, Irwanda, 2019. Modular Bayesian damage detection for complex civil infrastructure. Journal of Civil Structural Health Monitoring, 9, pp. 201-215
- Longbottom, Sarah, Brommer, Peter, 2019. Uncertainty quantification for classical effective potentials : an extension to potfit. Modelling and Simulation in Materials Science and Engineering, 27 (4)
- Jesus, André H., Brommer, Peter, Westgate, Robert, Koo, Ki, Brownjohn, James, Laory, Irwanda, 2019. Bayesian structural identification of a long suspension bridge considering temperature and traffic load effects. Structural Health Monitoring, 18 (4), pp. 1310-1323
- Jiang, Feng, Trupp, Douglas I., Algethami, Norah, Zheng, Haining, He, Wenxiang, Alqorashi, Afaf, Zhu, Chenxu, Tang, Chun, Li, Ruihao, Liu, Junyang, Sadeghi, Hatef, Shi, Jia, Davidson, Ross, Korb, Marcus, Sobolev, Alexandre N., Naher, Masnun, Sangtarash, Sara, Low, Paul J., Hong, Wenjing, Lambert, Colin J., 2019. Turning the Tap : Conformational Control of Quantum Interference to Modulate Single-Molecule Conductance. Angewandte Chemie International Edition, 58 (52), pp. 18987-18993
- Bai, Jie, Daaoub, Abdalghani, Sangtarash, Sara, Li, Xiaohui, Tang, Yongxiang, Zou, Qi, Sadeghi, Hatef, Liu, Shuai, Huang, Xiaojuan, Tan, Zhibing, Liu, Junyang, Yang, Yang, Shi, Jia, Mészáros, Gábor, Chen, Wenbo, Lambert, Colin, Hong, Wenjing, 2019. Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gating. Nature Materials, 18 (4), pp. 364-369
- Chakraborty, Dhritiman, Brooke, Joshua, Hulse, Nicholas C. S., Neophytou, Neophytos, 2019. Thermal rectification optimization in nanoporous Si using Monte Carlo simulations. Journal of Applied Physics, 126 (18)
- Foster, Samuel, Neophytou, Neophytos, 2019. Effectiveness of nanoinclusions for reducing bipolar effects in thermoelectric materials. Computational Materials Science, 164, pp. 91-98
- Chakraborty, Dhritiman, de Sousa Oliveira, Laura, Neophytou, Neophytos, 2019. Enhanced phonon boundary scattering at high temperatures in hierarchically disordered nanostructures. Journal of Electronic Materials, 48, pp. 1909-1916
- de Sousa Oliveira, Laura, Neophytou, Neophytos, 2019. Large-scale molecular dynamics investigation of geometrical features in nanoporous Si. Physical Review B (Condensed Matter and Materials Physics), 100 (3)
- Kumarasinghe, Chathurangi, Neophytou, Neophytos, 2019. Band alignment and scattering considerations for enhancing the thermoelectric power factor of complex materials : the case of Co-based half-Heusler alloys. Physical Review B (Condensed Matter and Materials Physics), 99 (19)
- Neophytou, Neophytos, Foster, Samuel, Vargiamidis, Vassilios, Pennelli, G., Narducci, D., 2019. Nanostructured potential well/barrier engineering for realizing unprecedentedly large thermoelectric power factors. Materials Today Physics, 11
- Graziosi, Patrizio, Kumarasinghe, Chathurangi, Neophytou, Neophytos, 2019. Impact of the scattering physics on the power factor of complex thermoelectric materials. Journal of Applied Physics, 126 (15)
- Chakraborty, Dhritiman, Foster, Samuel, Neophytou, Neophytos, 2019. Monte Carlo simulations for phonon transport in silicon nanomaterials. Materials Today: Proceedings, 8, pp. 652-661
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- Khovanov, I. A.. Influence of E71/D80 protonation state on KcsA inactivation. Proceedings of the National Academy of Sciences of the United States of America
- Finnis, Mike W., Kermode, James R., 2024. Crystal binding (interatomic forces) : ionic bonding and crystals. In Chakraborty, Tapash (ed.), Encyclopedia of Condensed Matter Physics [2nd Edition], Oxford, Academic Press, pp. 208-216
- Soskin, S. M., Mannella, R., Yevtushenko, O. M., Khovanov, I. A., McClintock, P. V. E., 2010. A new approach to the treatment of separatrix chaos and its applications. In Luo, Albert C. J.; Afraimovich, V. S. (Valentin Senderovich) (eds.), Hamiltonian chaos beyond the KAM theory, Beijing; Heidelberg, Higher Education Press; Springer, pp. 51-142
- Soskin, S. M., Mannella, R., Yevtushenko, O. M., Khovanov, I. A., McClintock, P. V. E., 2010. A new approach to the treatment of Separatrix Chaos and its applications. Hamitonian chaos beyond the KAM theory: dedicated to George M. Zaslavsky (1935?2008), New York, Springer
- Moras, Gianpietro, Choudhury, Rathin, Kermode, James R., Csanyi, Gabor, Payne, Mike C., De Vita, Alessandro, 2010. Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme. In Dumitrica, Traian (ed.), Trends in Computational Nanomechanics : Transcending Length and Time Scales, Springer, pp. 1-23
- Csanyi, Gabor, Moras, Gianpietro, Kermode, James R., Payne, Mike C., Mainwood, Alison, De Vita, Alessandro, 2007. Multiscale modeling of defects in semiconductors : a novel molecular-dynamics scheme. In Drabold , David A.; Estreicher , Stefan K. (eds.), Theory of Defects in Semiconductors, Berlin Heidelberg, Springer Berlin Heidelberg, pp. 193-212
- Neophytou, N., Liu, Z., Graziosi, P., 2023. Efficient and accurate electronic transport simulations for complex bandstructure materials. 2023 IEEE Nanotechnology Materials and Devices Conference (NMDC), Paestum, Italy, 22-25 Oct 2023
- Perry, Sean, Khovanova, Natasha, Khovanov, Igor A., 2020. Enhancement of synchronization between physiological signals during exercise : a preliminary investigation. 2020 42nd Annual International Conference of the IEEE Engineering in Medicine & Biology Society (EMBC), Virtual conference, 20-24 Jul 2020, Published in 2020 42nd Annual International Conference of the IEEE Engineering in Medicine & Biology Society (EMBC)
- Neophytou, N., Foster, S., Vargiamaidis, V., Chakraborty, D., Oliveira, L., Kumarasinghe, C., Thesberg, M., 2019. Simulation Studies of Nanostructured Thermoelectric Materials. 2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO), Cork, Ireland, pp. 420-425
- Guardiani, Carlo, Barabash, Miroslav, Gibby, William, Luchinsky, Dmitry, Khovanov, Igor A., McClintock, Peter, 2019. Prehistory probability distribution of ion transition through graphene nanopore. ICNF 2019 -25th International Conference on noise and fluctuations, Switzerland, 18-21 Jun 2019, Published in Proceedings of ICNF 2019
- Perry, Sean, Khovanova, N. A., Khovanov, I. A., 2019. Physical fitness contributes to cardio-respiratory synchronization. 41st Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC), Berlin, Germany, 23-27 Jul 2019, Published in 2019 41st Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC, pp. 4957-4960
- Khovanov, Igor A., Khovanova, N. A., 2017. Frequency response of an energy harvester to harmonic noise : towards stochastic frequency response of nonlinear systems. 2017 International Conference on Noise and Fluctuations (ICNF), Vilnius, Lithuania, 20-23 June 2017
- Khovanov, Igor A., Cosseddu, Salvatore M., 2017. A novel fluctuational approach to analysis of the permeation in ion channels. 2017 International Conference on Noise and Fluctuations (ICNF), Vilnius, Lithuania, 20-23 June 2017
- Tindjong, Rodrigue, Kaufman, Igor, Luchinsky, Dmitrii G., McClintock, P. V. E., Khovanov, I. A., Eisenberg, Robert S., 2013. Stochastic dynamics of remote knock-on permeation in biological ion channels. 22nd International Conference on Noise and Fluctuations (ICNF), Montpellier, France, 24-28 June 2013, Published in Noise and Fluctuations (ICNF), 2013 22nd International Conference on, pp. 1-4
- 'Vashishtha, Parth, 'Griffith, Benjamin E., 'Fang, Yanan, 'Jaiswal, Ankit, 'Nutan, Gautam V., 'Bart?k, Albert P., 'White, Tim, 'Hanna, John V., 2022. 'Data for Elucidation of the structural and optical properties of metal cation (Na+, K+, and Bi3+) incorporated Cs2AgInCl6 double perovskite nanocrystals. University of Warwick, Department of Physics
- Kilymis, Dimitrios, Bartók, Albert P., Pickard, Chris J., Forse, Alexander C., Merlet, Céline, 2021. Data for Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons. Zenodo
- 'George, Janine, 'Hautier, Geoffery, 'Bartók, Albert P., 'Csányi, Gábor, 'Deringer, Volker L., 2021. 'Data for Combining phonon accuracy with high transferability in Gaussian approximation potential models. University of Warwick, Department of Physics
- Vincent, U. E., McClintock, P. V. E., Khovanov, I. A., Rajasekar, S., 2021. Vibrational and stochastic resonances in driven nonlinear systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, The Royal Society Publishing
- 'Khovanov, I. A., 'Perry, S, 'Khovanova, N. A., 2021. 'Data for Asymmetry of synchronisation tongue in persistent sodium plus potassium neuron model. University of Warwick, School of Engineering
- Vincent, U. E., McClintock, P. V. E., Khovanov, I. A., Rajasekar, S., 2021. Vibrational and stochastic resonances in driven nonlinear systems : part 2. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, The Royal Society Publishing
- 'Khovanov, I. A., 2021. 'Data for Stochastic approach for assessing the predictability of chaotic time-series using reservoir computing. University of Warwick, School of Engineering
- 'Cosseddu, Salvatore M., 'Choe, Eunju Julia, 'Khovanov, Igor A., 2021. 'Data for Unraveling of a strongly correlated dynamical network of residues controlling the permeation of potassium in KcsA Ion Channel. University of Warwick, School of Engineering
- 'Fedorenko, Olena A., 'Khovanov, Igor A., 'Roberts, Stephen K., 'Guardiani, Carlo, 2020. 'Data for Changes in ion selectivity following the asymmetrical addition of charge to the selectivity filter of bacterial sodium channels. University of Warwick, School of Engineering
- 'Khovanov, Igor A., 2020. 'Data for The response of a bistable energy harvester to different excitations : the harvesting efficiency and links with stochastic and vibrational resonances. University of Warwick, School of Engineering
- 'Tucker Harvey, Sam, 'Khovanov, I. A., 'Murai, Yuichi, 'Denissenko, Petr, 2020. 'Data for Characterisation of aeroelastic harvester efficiency by measuring transient growth of oscillations. University of Warwick, School of Engineering
- 'Grigorev, Petr, 'Swinburne, T. D., 'Kermode, James R., 2020. 'Data for Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism. University of Warwick, School of Engineering
- 'Mosso, Nico, 'Sadeghi, Hatef, 'Gemma, Andrea, 'Sangtarash, Sara, 'Drechsler, Ute, 'Lambert, Colin, 'Gotsmann, Bernd, 2019. 'Data for Thermal transport through single-molecule junctions. University of Warwick, School of Engineering
- Longbottom, Sarah, Brommer, Peter, 2019. Data for Uncertainty quantification for classical effective potentials: an extension to potfit. School of Engineering, University of Warwick
- Brommer, Peter, Marsden, Alexander J., Teutsch, Natalie C., Dudin, Pavel, Bell, Gavin R., Wilson, Neil R., Quigley, David, 2019. Data for Electronic structure of graphene on copper substrates. School of Engineering, University of Warwick
- Barabash, Miraslau L., Gibby, William A. T., Guardiani, Carlo, Luchinsky, Dmitry G., Khovanov, Igor A., McClintock, Peter V. E., 2019. The dynamics of quasiparticles in a toy model of the KcsA biological ion channel. EasyChair
- Harvey, Sam, Khovanov, Igor A., Denissenko, Petr, 2019. Data for A galloping energy harvester with flow attachment. School of Engineering, University of Warwick
- Bianchini, Federico, Glielmo, Aldo, Kermode, James R., De Vita, Alessandro, 2019. Data for Enabling QM-accurate simulation of dislocation motion in gamma-Ni and alpha-Fe using a hybrid multiscale approach. School of Engineering, University of Warwick
- Oliveira, Laura de Sousa, Vargiamidis, Vassillios, Neophytou, Neophytos, 2018. Transport simulations in hierarchically disordered nanostructures for thermoelectric material design. Institute of Electrical and Electronics Engineers
- 'Guardiani, Carlo, 'Rodger, P. Mark, 'Fedorenko, Olena A., 'Roberts, Stephen K., 'Khovanov, Igor A., 2017. 'Data for Sodium binding sites and permeation mechanism in the NaChBac channel: a Molecular Dynamics study. University of Warwick, School of Engineering
- Guardiani, Carlo, Fedorenko, Olena A., Roberts, Stephen K., Khovanov, I. A., 2017. Data for the selectivity of the NaChBac channel: an integrated computational and experimental analysis of sodium and calcium permeation. University of Warwick, School of Engineering
- 'Kermode, James R., 'Sernicola, Giorgio, 'Giovannini, Tommaso, 'Patel, Punitbhai, 'Balint, Daniel S., 'Britton, Ben, 'Giuliani, Finn, 2017. 'Data for In situ stable crack growth at the micron scale. University of Warwick, Warwick Manufacturing Group
- Swinburne, T. D., Kermode, James R., 2017. Data for Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle. University of Warwick, School of Engineering
- 'Packwood, David, 'Kermode, James R., 'Mones, Letif, 'Bernstein, Noam, 'Woolley, John, 'Gould, Nicholas, 'Ortner, Christoph, 'Csanyi, Gabor, 2016. 'Data for A universal preconditioner for simulating condensed phase materials. University of Warwick, School of Engineering
- 'Bianchini, Federico, 'Kermode, James R., 'De Vita, Alessandro, 2016. 'Data for Modelling defects in Ni-Al with EAM and DFT calculations. University of Warwick, School of Engineering
- Corbett, Greg, Kermode, James R., Jochym, Dominik Bogdan, Refson, Keith, 2015. A Python interface to CASTEP. Rutherford Appleton Laboratory
- Brommer, Peter, Mousseau, N. (Normand), 2012. Comment on "Mechanism of void nucleation and growth in bcc Fe: atomistic simulations at experimental time scales". Physical Review Letters, American Physical Society
- Soskin, S. M., McClintock, P. V. E., Fromhold, T. M., Khovanov, I. A., Mannella, R., 2010. Stochastic webs and quantum transport in superlattices: an introductory review. Contemporary Physics, Taylor & Francis, pp. 233-248
Research Project Spotlights:
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| Title | Funder | Award start | Award end |
|---|---|---|---|
| HetSys | EPSRC | 01 Oct 2024 | 31 Mar 2033 |
| Ecosystem for rapid adoption of new data types and innovative methods used in medicinal product development and evaluation (ERAMET) HORIZON-HLTH-2023-IND-06-04 | UK Research and Innovation | 01 Jan 2024 | 31 Dec 2027 |
| Extending and Consolidating the Capabilities of MuDirac: a Software Tool for Muonic X-ray Elemental Analysis | STFC | 01 Oct 2023 | 30 Sept 2027 |
| Bandstructure and doping engineering for unprecedented power factors in half-Heusler thermoelectrics | EPSRC | 01 Sept 2024 | 31 Aug 2027 |
| EPSRC New Investigator Award: Quantum Engineering of Nanoscale Materials for Cooling and Energy Harvesting (NanoCool) | EPSRC | 01 Feb 2025 | 31 Jul 2027 |
| ATomicallY Precise nanorIbbons QUAntum pLatform ATYPIQUAL. | UK Research and Innovation | 01 Oct 2023 | 31 Mar 2027 |
| UKRI FLF RENEWAL: Hybrid Molecular Energy Harvesting (HiMOL) | UK Research and Innovation | 01 Nov 2023 | 31 Oct 2026 |
| Enhancement of photocatalytic dehydrogenation activity using quantum interference- Royal Society Internal Exchanges | Royal Society | 31 Mar 2023 | 30 Mar 2026 |
| Modelling Crystalline Defects in III-V Optoelectronic Devices | Huawei Technologies Research & Development (UK) Limited | 04 Oct 2021 | 03 Oct 2025 |
| Unifying atomistic machine learning and solid-state NMR. | AstraZeneca UK Limited | 01 Oct 2021 | 30 Sept 2025 |
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Undergraduate Courses
Learn how the interaction of hardware and software shapes our everyday lives and the future of industry.
Computer Systems Engineering is a fully integrated degree taught jointly with the Department of Computer Science.Link opens in a new window
Available Course Options
- BEng Computer Systems Engineering (G406)
- MEng Computer Systems Engineering (G408)
Postgraduate Taught Courses
Predictive Modelling and Scientific Computing (MSc/PGDip/PGCert/PGA)
Duration
- Full time:1 year (MSc)
- Part time:2 years (MSc)
Entry requirements: A minimum 2:1 undergraduate UK Honours degree or equivalent international qualification, in an engineering, physical sciences or mathematical subject.
Diagnostics, Data and Digital Health (MSc/PGDip/PGCert)
Duration:
- Full time:1 year (MSc)
- Part time:2 years (MSc)
Entry requirements: A minimum 2:1 undergraduate UK Honours degree or equivalent international qualification, in a physical sciences, engineering or another relevant subject.
Postgraduate Research Courses
Warwick’s School of Engineering has a vibrant postgraduate research community, with over 150 students pursuing postgraduate research degrees and more than 40 postdoctoral researchers.
Our position as a general engineering department strengthens our capabilities, enabling multi-disciplinary collaborative research. Our researchers engage with colleagues from across Warwick and beyond to develop innovative solutions to real-world challenges. Our partners include universities, SMEs, large businesses, NHS Trusts and charitable organisations.
Centres for Doctoral Training (CDTs)
Modelling of Heterogeneous Systems - HetSys
HetSys is an EPSRC-supported Centre for Doctoral Training. It recruits students from across physical sciences, mathematics and engineering who enjoy using their mathematical skills and thinking flexibly to solve complex problems. By developing these skills HetSys trains people to challenge current state-of-the-art in computational modelling of heterogeneous, ‘real world’ systems across a range of research themes such as nanoscale devices, new catalysts, superalloys, smart fluids, space plasmas etc.
EPSRC CDT in Modelling of Heterogeneous Systems - HetSys
About the HetSys CDT
HetSys is an EPSRC-supported Centre for Doctoral Training. It recruits students from across physical sciences, mathematics and engineering who enjoy using their mathematical skills and thinking flexibly to solve complex problems. By developing these skills, HetSys trains people to challenge current state-of-the-art in computational modelling of heterogeneous, ‘real world’ systems across a rangeof research themes Link opens in a new windowsuch as nanoscale devices, new catalysts, superalloys, smart fluids, space plasmas etc.
HetSys is built around a closely knit, highly collaborativeteamLink opens in a new window of academics Link opens in a new windowfrom five science departments at Warwick with a strong track record in leading large projects. With itsprojectLink opens in a new window partnersHetSys develops talented PhD students to push boundaries in this exciting field. The students have the potential to inspire new ideas, approaches and innovation and become future leaders in developing new technologies.
HetSys builds on Warwick's cross-departmentalscientificLink opens in a new window computing research communityand theWarwick Centre for Predictive Modelling.
For further guidance on how to apply, student funding, life in the HetSys CDT and the HetSys training programme, please visit theStudy with Uspage.