computationalmodellingcluster

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
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
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)
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
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
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.

All authors for Shared metadata for data-centric materials science

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, Miller, Ronald E., Onat, Berk, Pavone, Pasquale, Pizzi, Giovanni, Regler, Benjamin, Rignanese, Gian-Marco, Schaarschmidt, Jörg, Scheidgen, Markus, Schneidewind, Astrid, Sheveleva, Tatyana, Su, Chuanxun, Usvyat, Denis, Valsson, Omar, Wöll, Christof, Scheffler, Matthias

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
'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
'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.

All authors for '2,7- and 4,9-Dialkynyldihydropyrene molecular switches : syntheses, properties, and charge transport in single-molecule junctions

'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, 'Higgins, Simon J., 'Sangtarash, Sara, 'Piggott, Matthew J., 'Nichols, Richard J., 'Koutsantonis, George A.

'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)
'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.

All authors for 'Roadmap on machine learning in electronic structure

'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, 'Grisafi, Andrea, 'Nigam, Jigyasa, 'Ceriotti, Michele, 'Schütt, Kristoff T, 'Westermayr, Julia, 'Gastegger, Michael, 'Maurer, Reinhard J., 'Kalita, Bhupalee, 'Burke, Kieron, 'Nagai, Ryo, 'Akashi, Ryosuke, 'Sugino, Osamu, 'Hermann, Jan, 'Noé, Frank, 'Pilati, Sebastiano, 'Draxl, Claudia, 'Kuban, Martin, 'Rigamonti, Santiago, 'Scheidgen, Markus, 'Esters, Marco, 'Hicks, David, 'Toher, Cormac, 'Balachandran, Prasanna, 'Tamblyn, Isaac, 'Whitelam, Stephen, 'Bellinger, Colin, 'Ghiringhelli, Luca M.

'Roadmap on machine learning in electronic structure. Electronic Structure, 4 (2)
'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)
'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)
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.

All authors for A Peierls transition in long polymethine molecular wires : evolution of molecular geometry and single-molecule conductance

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, 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, 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, Higgins, Simon J., Nichols, Richard J., Lambert, Colin J., Anderson, Harry L.

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
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
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)
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)
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)
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
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
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
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
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
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)
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
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
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
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
Soskin, Stanislav M., Khovanov, Igor A., McClintock, Peter V. E., 2019. Mechanism of resonant enhancement of electron drift in nanometer semiconductor superlattices subjected to electric and inclined magnetic fields. Physical Review B (Condensed Matter and Materials Physics), 100 (23)
Guardiani, Carlo, Fedorenko, Olena A., Khovanov, Igor A., Roberts, Stephen K., 2019. Different roles for aspartates and glutamates for cation permeation in bacterial sodium channels. Biochimica et Biophysica Acta (BBA) - Biomembranes, 1861 (2), pp. 495-503
Harvey, Sam, Khovanov, Igor A., Denissenko, Petr, 2019. A galloping energy harvester with flow attachment. Applied Physics Letters, 114 (10)
Khovanov, Igor A., McClintock, Peter V. E., 2019. Unsolved problems of noise preface to the UPoN-2018 special issue of fluctuation and noise letters. Fluctuation and Noise Letters, 18 (2)
Huang, L., Soskin, S. M., Khovanov, I. A., Mannella, R., Ninios, K., Chan, H. B., 2019. Frequency stabilization and noise-induced spectral narrowing in resonators with zero dispersion. Nature Communications, 10
Perry, Sean, Khovanova, N. A., Khovanov, Igor A., 2019. Control of heart rate through guided high-rate breathing. Scientific Reports, 9 (1)
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
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
Foster, Samuel, Neophytou, Neophytos, 2019. Doping optimization for the power factor of bipolar thermoelectric materials. Journal of Electronic Materials, 48, pp. 1889-1895
Vargiamidis, Vassilios, Neophytou, Neophytos, 2019. Hierarchical nanostructuring approaches for thermoelectric materials with high power factors. Physical Review B (Condensed Matter and Materials Physics), 99 (4)
Vargiamidis, Vassilios, Thesberg, Mischa, Neophytou, Neophytos, 2019. Theoretical model for the Seebeck coefficient in superlattice materials with energy relaxation. Journal of Applied Physics, 126 (5)
Makri, Stela, Ortner, Christoph, Kermode, James R., 2019. A preconditioning scheme for minimum energy path finding methods. The Journal of Chemical Physics, 150 (9)
Bianchini, F., Glielmo, A., Kermode, James R., De Vita, A., 2019. Enabling QM-accurate simulation of dislocation motion in ?-Ni and a-Fe using a hybrid multiscale approach. Physical Review Materials, 3 (4)
Algethami, Norah, Sadeghi, Hatef, Sangtarash, Sara, Lambert, Colin J., 2018. The conductance of porphyrin-based molecular nanowires increases with length. Nano Letters, 18 (7), pp. 4482-4486
Bartók, Albert P., Kermode, James R., Bernstein, Noam, Csányi, Gábor, 2018. Machine learning a general-purpose interatomic potential for silicon. Physical Review X, 8 (4)
Deringer, Volker L., Bernstein, Noam, Bartók, Albert P., Cliffe, Matthew J., Kerber, Rachel N., Marbella, Lauren E., Grey, Clare P., Elliott, Stephen R., Csányi, Gábor, 2018. Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. The Journal of Physical Chemistry Letters, 9 (11), pp. 2879-2885
Slota, Michael, Keerthi, Ashok, Myers, William K., Tretyakov, Evgeny, Baumgarten, Martin, Ardavan, Arzhang, Sadeghi, Hatef, Lambert, Colin J., Narita, Akimitsu, Müllen, Klaus, Bogani, Lapo, 2018. Magnetic edge states and coherent manipulation of graphene nanoribbons. Nature, 557 (7707), pp. 691-695
Graziosi, Patrizio, Neophytou, Neophytos, 2018. Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds. Journal of Applied Physics, 123 (8)
Vargiamidis, Vassilios, Foster, Samuel, Neophytou, Neophytos, 2018. Thermoelectric power factor in nanostructured materials with randomized nanoinclusions. Physica Status Solidi (a)
Graziosi, Patrizio, Neophytou, Neophytos, 2018. Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds. Journal of Applied Physics, 123 (8)
Chakraborty, Dhritiman, Foster, Samuel, Neophytou, Neophytos, 2018. Monte Carlo phonon transport simulations in hierarchically disordered silicon nanostructures. Physical Review B (Condensed Matter and Materials Physics), 98 (11)
Golebiowski, Jacek R., Kermode, James R., Mostofi, Arash A., Haynes, Peter D., 2018. Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites. The Journal of Chemical Physics, 149 (22)
Lambert, H., Fekete, Adam, Kermode, James R., De Vita, A., 2018. Imeall : a computational framework for the calculation of the atomistic properties of grain boundaries. Computer Physics Communications, 232, pp. 256-263
Barrera, O., Bombac, D., Chen, Y., Daff, T. D., Galindo-Nava, E., Gong, P., Haley, D., Horton, R., Katzarov, I., Kermode, James R., Liverani, C., Stopher, M., Sweeney, F., 2018. Understanding and mitigating hydrogen embrittlement of steels : a review of experimental, modelling and design progress from atomistic to continuum. Journal of Materials Science, 53, pp. 6251-6290
Stephenson, David, Kermode, James R., Lockerby, Duncan A., 2018. Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression. Microfluidics and Nanofluidics, 22 (12)
Cliffe, Matthew J., Bartók, Albert P., Kerber, Rachel N., Grey, Clare P., Csányi, Gábor, Goodwin, Andrew L., 2017. Structural simplicity as a restraint on the structure of amorphous silicon. Physical Review B (Condensed Matter and Materials Physics), 95 (22)
Pártay, Lívia B., Ortner, Christoph, Bartók, Albert P., Pickard, Chris J., Csányi, Gábor, 2017. Polytypism in the ground state structure of the Lennard-Jonesium. Physical Chemistry Chemical Physics, 19, pp. 19369-19376
Guardiani, Carlo, Fedorenko, Olena A., Roberts, Stephen K., Khovanov, Igor A., 2017. On the selectivity of the NaChBac channel : an integrated computational and experimental analysis of sodium and calcium permeation. Physical Chemistry Chemical Physics, 19 (44), pp. 29840-29854
Jesus, André H., Brommer, Peter, Zhu, Yanjie, Laory, Irwanda, 2017. Comprehensive Bayesian structural identification using temperature variation. Engineering Structures, 141, pp. 75-82
Wen, Mingjian, Li, Junhao, Brommer, Peter, Elliott, Ryan S., Sethna, James P., Tadmor, Ellad B., 2017. A KIM-compliant potfit for fitting sloppy interatomic potentials : application to the EDIP model for silicon. Modelling and Simulation in Materials Science and Engineering, 25 (1)
Foster, Samuel, Thesberg, Mischa, Neophytou, Neophytos, 2017. Thermoelectric power factor of nanocomposite materials from two-dimensional quantum transport simulations. Physical Review B (Condensed Matter and Materials Physics), 96 (19)
Lu, Yi, Wang, Xiayang, Higgins, Matthew D., Noel, Adam, Neophytou, Neophytos, Leeson, Mark S., 2017. Energy requirements of error correction codes in diffusion-based molecular communication systems. Nano Communication Networks, 11, pp. 24-35
Thesberg, Mischa, Kosina, Hans, Neophytou, Neophytos, 2017. On the Lorenz number of multiband materials. Physical Review B (Condensed Matter and Materials Physics), 95 (12)
Larsen, Ask, Mortensen, Jens, Blomqvist, Jakob, Castelli, Ivano, Christensen, Rune, Dulak, Marcin, Friis, Jesper, Groves, Michael, Hammer, Bjork, Hargus, Cory, Hermes, Eric, Jennings, Paul A., Jensen, Peter, Kermode, James R., Kitchin, John, Kolsbjerg, Esben, Kubal, Joseph, Kaasbjerg, Kristen, Lysgaard, Steen, Maronsson, Jon et al (Select to open full list), 2017.

All authors for The atomic simulation environment ? a python library for working with atoms

Larsen, Ask, Mortensen, Jens, Blomqvist, Jakob, Castelli, Ivano, Christensen, Rune, Dulak, Marcin, Friis, Jesper, Groves, Michael, Hammer, Bjork, Hargus, Cory, Hermes, Eric, Jennings , Paul A., Jensen, Peter, Kermode, James R., Kitchin, John, Kolsbjerg, Esben, Kubal, Joseph, Kaasbjerg, Kristen, Lysgaard, Steen, Maronsson, Jon, Maxson, Tristan, Olsen, Thomas, Pastewka, Lars, Peterson, Andrew, Rostgaard, Carsten, Schiøtz, Jakob, Schütt, Ole, Strange, Mikkel, Thygesen, Kristian, Vegge, Tejs, Vilhelmsen, Lasse, Walter, Michael, Zeng, Zhenhua, Jacobsen, Karsten Wedel

The atomic simulation environment ? a python library for working with atoms. Journal of Physics: Condensed Matter
Swinburne, Thomas, Kermode, James R., 2017. Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle. Physical Review B (Condensed Matter and Materials Physics), 96
Bartók, Albert P., De, Sandip, Poelking, Carl, Bernstein, Noam, Kermode, James R., Csányi, Gábor, Ceriotti, Michele, 2017. Machine learning unifies the modeling of materials and molecules. Science Advances, 3 (12)
Sernicola, Giorgio, Giovannini, Tommaso, Patel, Punitbhai, Kermode, James R., Balint, Daniel S., Britton, T. Ben, Giuliani, Finn, 2017. In situ stable crack growth at the micron scale. Nature Communications, 8 (1)
Cisneros, Gerardo Andrés, Wikfeldt, Kjartan Thor, Ojamäe, Lars, Lu, Jibao, Xu, Yao, Torabifard, Hedieh, Bartók, Albert P., Csányi, Gábor, Molinero, Valeria, Paesani, Francesco, 2016. Modeling molecular interactions in water : from pairwise to many-body potential energy functions. Chemical Reviews, 116 (13), pp. 7501-7528
Baldock, Robert J. N., Pártay, Lívia B., Bartók, Albert P., Payne, Michael C., Csányi, Gábor, 2016. Determining pressure-temperature phase diagrams of materials. Physical Review B (Condensed Matter and Materials Physics), 93 (17)
De, Sandip, Bartók, Albert P., Csányi, Gábor, Ceriotti, Michele, 2016. Comparing molecules and solids across structural and alchemical space. Physical Chemistry Chemical Physics, 18 (20), pp. 13754-13769
Guardiani, Carlo, Rodger, P. Mark, Fedorenko, Olena A., Roberts, Stephen K., Khovanov, Igor A., 2016. Sodium binding sites and permeation mechanism in the NaChBac channel : a molecular dynamics study. Journal of Chemical Theory and Computation, 13 (3), pp. 1389-1400
Enstone, Gwilym, Brommer, Peter, Quigley, David, Bell, Gavin R., 2016. Enhancement of island size by dynamic substrate disorder in simulations of graphene growth. Physical Chemistry Chemical Physics, 18, pp. 15102-15109
Karamitaheri, Hossein, Neophytou, Neophytos, 2016. Phonon transport effects in one-dimensional width-modulated graphene nanoribbons. Journal of Applied Physics, 119 (24)
Thesberg, Mischa, Pourfath, M., Neophytou, Neophytos, Kosina, Hans, 2016. The fragility of thermoelectric power factor in cross-plane superlattices in the presence of nonidealities : a quantum transport simulation approach. Journal of Electronic Materials, 45 (3), pp. 1584-1588
Neophytou, Neophytos, Karamitaheri, Hossein, 2016. Phonon transport simulations in low-dimensional disordered graphene nanoribbons. IEEE Transactions on Nanotechnology, 15 (3), pp. 339-347
Perez-Taborda, Jaime Andres, Muñoz Rojo, Miguel, Maiz, Jon, Neophytou, Neophytos, Martin-Gonzalez, Marisol, 2016. Ultra-low thermal conductivities in large-area Si-Ge nanomeshes for thermoelectric applications. Scientific Reports, 6
Karamitaheri, Hossein, Neophytou, Neophytos, 2016. On the channel width-dependence of the thermal conductivity in ultra-narrow graphene nanoribbons. Applied Physics Letters, 109 (6)
Neophytou, Neophytos, Thesberg, Mischa, 2016. Modulation doping and energy filtering as effective ways to improve the thermoelectric power factor. Journal of Computational Electronics, 15 (1), pp. 16-26
Thesberg, Mischa, Kosina, Hans, Neophytou, Neophytos, 2016. On the effectiveness of the thermoelectric energy filtering mechanism in low-dimensional superlattices and nano-composites. Journal of Applied Physics, 120 (23)
Bennett, Nick S., Byrne, Daragh, Cowley, Aidan, Neophytou, Neophytos, 2016. Dislocation loops as a mechanism for thermoelectric power factor enhancement in silicon nano-layers. Applied Physics Letters, 109 (17)
Aldegunde, Manuel, Kermode, James R., Zabaras , Nicholas, 2016. Development of an exchange?correlation functional with uncertainty quantification capabilities for density functional theory. Journal of Computational Physics, 311, pp. 173-195
Caccin, Marco, Li, Zhenwei, Kermode, James R., De Vita, Alessandro, 2016. A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers. International Journal of Quantum Chemistry, 115 (16), pp. 1129-1139
Bianchini, Federico, Kermode, James R., De Vita, Alessandro, 2016. Modelling defects in Ni-Al with EAM and DFT calculations. Modelling and Simulation in Materials Science and Engineering, 24 (4)
Packwood, David, Kermode, James R., Mones, Letif, Bernstein, Noam, Woolley, John, Gould, Nicholas, Ortner, Christoph, Csanyi, Gabor, 2016. A universal preconditioner for simulating condensed phase materials. Journal of Chemical Physics, 144 (16)
Sangtarash, Sara, Huang, Cancan, Sadeghi, Hatef, Sorohhov, Gleb, Hauser, Jürg, Wandlowski, Thomas, Hong, Wenjing, Decurtins, Silvio, Liu, Shi-Xia, Lambert, Colin J., 2015. Searching the hearts of graphene-like molecules for simplicity, sensitivity, and logic. Journal of the American Chemical Society, 137 (35), pp. 11425-11431
Bartók, Albert P., Csányi, Gábor, 2015. Gaussian approximation potentials : a brief tutorial introduction. International Journal of Quantum Chemistry, 115 (16), pp. 1051-1057
Sadeghi, Hatef, Sangtarash, Sara, Lambert, Colin J., 2015. Oligoyne molecular junctions for efficient room temperature thermoelectric power generation. Nano Letters, 15 (11), pp. 7467-7472
Sadeghi, Hatef, Mol, Jan A., Lau, Chit Siong, Briggs, G. Andrew D., Warner, Jamie, Lambert, Colin J., 2015. Conductance enlargement in picoscale electroburnt graphene nanojunctions. Proceedings of the National Academy of Sciences of the United States of America, 112 (9), pp. 2658-2663
Soskin, S. M., Khovanov, I. A., McClintock, P. V. E., 2015. Regular rather than chaotic origin of the resonant transport in superlattices. Physical Review Letters, 114
N'Tsouaglo, Gawonou Kokou, Béland, Laurent Karim, Joly, Jean-François, Brommer, Peter, Mousseau, Normand, Pochet, Pascal, 2015. Probing potential energy surface exploration strategies for complex systems. Journal of Chemical Theory and Computation, 11 (4), pp. 1970-1977
Trochet, Mickaël, Béland, Laurent Karim, Joly, Jean-François, Brommer, Peter, Mousseau, Normand, 2015. Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method. Physical Review B (Condensed Matter and Materials Physics), 91 (22), pp. 1-12
Brommer, Peter, Kiselev, Alexander, Schopf, Daniel, Beck, Philipp, Roth, Johannes, Trebin, Hans-Rainer, 2015. Classical interaction potentials for diverse materials from ab initio data : a review of potfit. Modelling and Simulation in Materials Science and Engineering, 23 (7), pp. 1-16
Marsden, Alexander J., Brommer, Peter, Mudd, James J., Dyson, Mark Adam, Cook, Robert M., Asensio, Mari´a, Avila, José, Levy, Ana, Sloan, Jeremy, Quigley, David, Bell, Gavin R., Wilson, Neil R., 2015. Effect of oxygen and nitrogen functionalization on the physical and electronic structure of graphene. Nano Research, pp. 1-16
Mousseau, Normand, Béland, Laurent Karim, Brommer, Peter, El-Mellouhi, Fedwa, Joly, Jean-François, N'Tsouaglo, Gawonou Kokou, Restrepo, Oscar, Trochet, Mickaël, 2015. Following atomistic kinetics on experimental timescales with the kinetic Activation?Relaxation Technique. Computational Materials Science, 100 (Part B), pp. 111-123
Neophytou, Neophytos, 2015. Prospects of low-dimensional and nanostructured silicon-based thermoelectric materials : findings from theory and simulation. The European Physical Journal B, 88 (4)
Karamitaheri, Hossein, Pourfath, Mahdi, Kosina, Hans, Neophytou, Neophytos, 2015. Low-dimensional phonon transport effects in ultranarrow disordered graphene nanoribbons. Physical Review B (Condensed Matter and Materials Physics), 91 (16)
Neophytou, Neophytos, Karamitaheri, Hossein, Kosina, Hans, 2015. Use of field-effect density modulation to increase ZT for Si nanowires : a simulation study. Journal of Electronic Materials, 44 (6), pp. 1599-1605
Thesberg, Mischa, Pourfath, Mahdi, Kosina, Hans, Neophytou, Neophytos, 2015. The influence of non-idealities on the thermoelectric power factor of nanostructured superlattices. Journal of Applied Physics, 118 (22)
'Peguiron, Anke, 'Ciacchi, Lucio Colombi, 'De Vita, Alessandro, 'Kermode, James R., 'Moras, Gianpietro, 2015. 'Accuracy of buffered-force QM/MM simulations of silica. Journal of Chemical Physics, 142
Li, Zhenwei, Kermode, James R., De Vita, Alessandro, 2015. Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces. Physical Review Letters, 114
Kermode, James R., Gleizer, Anna, Kovel, Guy, Pastewka, Lars, Csanyi, Gabor, Sherman, Dov, De Vita, Alessandro, 2015. Low speed crack propagation via kink formation and advance on the silicon (110) cleavage plane. Physical Review Letters, 115 (13), pp. 1-5
Bitzek, Erik, Kermode, James R., Gumbsch, Peter, 2015. Atomistic aspects of fracture. International Journal of Fracture, 191 (1), pp. 13-30
Pártay, Lívia B., Bartók, Albert P., Csányi, Gábor, 2014. Nested sampling for materials : the case of hard spheres. Physical Review E, 89 (2)
Szlachta, Wojciech J., Bartók, Albert P., Csányi, Gábor, 2014. Accuracy and transferability of Gaussian approximation potential models for tungsten. Physical Review B (Condensed Matter and Materials Physics), 90 (10)
Khovanova, N. A., Khovanov, I. A., Davletzhanova, Zarina, 2014. Nonlinear energy harvesting from random narrow-band excitations. International Journal of Structural Stability and Dynamics, 14 (8)
Khovanov, I. A., Khovanova, N. A., 2014. Numerical simulations versus theoretical predictions for a non-Gaussian noise induced escape problem in application to full counting statistics. Physical Review B (Condensed Matter and Materials Physics), 89 (8)
Brommer, Peter, Quigley, David, 2014. Automated effective band structures for defective and mismatched supercells. Journal of physics: condensed matter, 26 (48)
Brommer, Peter, Béland, Laurent Karim, Joly, Jean-Francois, Mousseau, N. (Normand), 2014. Understanding long-time vacancy aggregation in iron : a kinetic Activation-Relaxation Technique study. Physical Review B (Condensed Matter and Materials Physics), 90
Narducci, Dario, Lorenzi, Bruno, Zianni, Xanthippe, Neophytou, Neophytos, Frabboni, Stefano, Gazzadi, Gian Carlo, Roncaglia, Alberto, Suriano, Francesco, 2014. Enhancement of the power factor in two-phase silicon-boron nanocrystalline alloys. Physica Status Solidi (a), 211 (6), pp. 1255-1258
Wolf, Stefanie, Neophytou, Neophytos, Stanojevic, Zlatan, Kosina, Hans, 2014. Monte Carlo simulations of thermal conductivity in nanoporous si membranes. Journal of Electronic Materials, 43 (10), pp. 3870-3875
Lorenzi, B., Narducci, D., Tonini, R., Frabboni, S., Gazzadi, G. C., Ottaviani, G., Neophytou, Neophytos, Zianni, X., 2014. Paradoxical enhancement of the power factor of polycrystalline silicon as a result of the formation of nanovoids. Journal of Electronic Materials, 43 (10), pp. 3812-3816
Neophytou, Neophytos, Zianni, Xanthippi, Kosina, Hans, Frabboni, Stefano, Lorenzi, Bruno, Narducci, Dario, 2014. Power factor enhancement by inhomogeneous distribution of dopants in two-phase nanocrystalline systems. Journal of Electronic Materials, 43 (6), pp. 1896-1904
Karamitaheri, Hossein, Neophytou, Neophytos, Kosina, Hans, 2014. Use of atomistic phonon dispersion and Boltzmann transport formalism to study the thermal conductivity of narrow Si nanowires. Journal of Electronic Materials, 43 (6), pp. 1829-1836
Karamitaheri, Hossein, Neophytou, Neophytos, Kosina, Hans, 2014. Anomalous diameter dependence of thermal transport in ultra-narrow Si nanowires. Journal of Applied Physics, 115 (2)
Wolf, Stefanie, Neophytou, Neophytos, Kosina, Hans, 2014. Thermal conductivity of silicon nanomeshes : effects of porosity and roughness. Journal of Applied Physics, 115 (20)
Neophytou, Neophytos, Kosina, Hans, 2014. Gated Si nanowires for large thermoelectric power factors. Applied Physics Letters, 105 (7)
'Singh, Gaurav, 'Kermode, James R., 'De Vita, Alessandro, 'Zimmerman, Robert W., 2014. 'Validity of linear elasticity in the crack-tip region of ideal brittle solids. International Journal of Fracture, 189 (1), pp. 103-110
Gleizer, Anna, Peralta, Giovanni, Kermode, James R., De Vita, Alessandro, Sherman, Dov, 2014. Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals. Physical Review Letters, 112 (11)
Kermode, James R., Peralta, Giovanni, Li, Zhenwei, De Vita, Alessandro, 2014. Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors. Procedia Materials Science, 3, pp. 1681-1686
Khovanov, I. A., Polovinkin, A. V., Luchinsky, Dmitri G., McClintock, P. V. E., 2013. Noise-induced escape in an excitable system. Physical Review E, 87 (3)
Cosseddu, Salvatore M., Khovanov, I. A., Allen, M. P., Rodger, P. Mark, Luchinsky, Dmitri G., McClintock, P. V. E., 2013. Dynamics of ions in the selectivity filter of the KcsA channel. European Physical Journal - Special Topics, 222 (10), pp. 2595-2605
Khovanova, N. A., Khovanov, I. A., Sbano, L., Griffiths, Frances, Holt, Tim A., 2013. Characterisation of linear predictability and non-stationarity of subcutaneous glucose profiles. Computer Methods and Programs in Biomedicine, 110 (3), pp. 260-267
Béland, Laurent Karim, Anahory, Yonathan, Smeets, Dries, Guihard, Matthieu, Brommer, Peter, Joly, Jean-François, Pothier, Jean-Christophe, Lewis, Laurent J., Mousseau, N. (Normand), Schiettekatte, François, 2013. Replenish and relax : explaining logarithmic annealing in ion-implanted c-Si. Physical Review Letters, 111
Joly, Jean-François, Béland, Laurent Karim, Brommer, Peter, Mousseau, N. (Normand), 2013. Contribution of vacancies to relaxation in amorphous materials : a kinetic activation-relaxation technique study. Physical Review B (Condensed Matter and Materials Physics), 87 (14)
Neophytou, Neophytos, Zianni, Xanthippi, Kosina, Hans, Frabboni, Stefano, Lorenzi, Bruno, Narducci, Dario, 2013. Simultaneous increase in electrical conductivity and Seebeck coefficient in highly boron-doped nanocrystalline Si. Nanotechnology, 24 (20)
Neophytou, Neophytos, Karamitaheri, Hossein, Kosina, Hans, 2013. Atomistic calculations of the electronic, thermal, and thermoelectric properties of ultra-thin Si layers. Journal of Computational Electronics, 12 (4), pp. 611-622
Kermode, James R., Ben-Bashat, L., Atrash, F., Cilliers, J. J., Sherman, D., De Vita, Alessandro, 2013. Macroscopic scattering of cracks initiated at single impurity atoms. Nature Communications, 4
Soskin, Stanislav, Mannella, R., Yevtushenko, O. M., Khovanov, I. A., McClintock, P. V. E., 2012. A new approach to the treatment of separatrix chaos. Fluctuation and Noise Letters, Vol.11 (No.1)
Beck, Philipp, Brommer, Peter, Roth, Johannes, Trebin, Hans-Rainer, 2012. Influence of polarizability on metal oxide properties studied by molecular dynamics simulations. Journal of Physics: Condensed Matter, 24 (48)
Mousseau, N., Béland, Laurent Karim, Brommer, Peter, Joly, Jean-François, El-Mellouhi, Fedwa, Machado-Charry, Eduardo, Marinica, Mihai-Cosmin, Pochet, Pascal, 2012. The Activation-Relaxation Technique : ART nouveau and kinetic ART. Journal of Atomic, Molecular, and Optical Physics, 2012
Joly, Jean-François, Béland, Laurent Karim, Brommer, Peter, El-Mellouhi, Fedwa, Mousseau, N. (Normand), 2012. Optimization of the kinetic activation-relaxation technique, an off-lattice and self-learning kinetic Monte-Carlo method. Journal of Physics: Conference Series, 341 (1)
Schopf, D., Brommer, Peter, Frigan, B., Trebin, H. R., 2012. Embedded atom method potentials for Al-Pd-Mn phases. Physical Review B (Condensed Matter and Materials Physics), 85 (5)
Khovanova, N. A., Khovanov, I. A., 2011. The role of excitations statistic and nonlinearity in energy harvesting from random impulsive excitations. Applied Physics Letters, Vol.99 (No.14)
Béland, Laurent Karim, Brommer, Peter, El-Mellouhi, Fedwa, Joly, Jean-François, Mousseau, N. (Normand), 2011. Kinetic activation-relaxation technique. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 84
Beck, Philipp, Brommer, Peter, Roth, Johannes, Trebin, Hans-Rainer, 2011. Ab initio based polarizable force field generation and application to liquid silica and magnesia. The Journal of Chemical Physics, 135 (23)
Nikitin, A., Khovanov, I. A., Morse, Robert P., Stocks, Nigel G., 2010. Enhanced information transmission with signal dependent noise in an array of LIF neurons. European Physical Journal - Special Topics, Vol.187 (No.1), pp. 205-209
Wang, Junsheng, Horsfield, Andrew, Lee, Peter D., Brommer, Peter, 2010. Heterogeneous nucleation of solid Al from the melt by Al3Ti : molecular dynamics simulations. Physical Review B (Condensed Matter and Materials Physics), 82 (14)
Brommer, Peter, Beck, Philipp, Chatzopoulos, Andreas, Gähler , Franz, Roth, Johannes, Trebin, Hans-Rainer, 2010. Direct Wolf summation of a polarizable force field for silica. The Journal of Chemical Physics, 132 (19)
Kermode, James R., Cereda, Silva, Tangney, P., De Vita, Alessandro, 2010. A first principles based polarizable O(N) interatomic force field for bulk silica. Journal of chemical physics, 133 (9)
Khovanov, I. A., Khovanova, N. A., McClintock, P. V. E., Stefanovska, A., 2009. Intrinsic dynamics of heart regulatory systems on short timescales : from experiment to modelling. Journal of Statistical Mechanics: Theory and Experiment, Vol.2009 (No.1)
Brommer, Peter, Boissieu, Marc de, Euchner, Holger, Francoual, Sonia, Gähler, Franz, Johnson, M. R. (Mark R.), Parlinski, Krzysztof, Schmalzl, Karin, 2009. Vibrational properties of MgZn2. Zeitschrift für Kristallographie, 224 (1-2), pp. 97-100
Bernstein, Noam, Kermode, James R., Csanyi, Gabor, 2009. Hybrid atomistic simulation methods for materials systems. Reports on Progress in Physics, 72 (2)
Duggento, Andrea, Luchinsky, Dmitri G., Smelyanskiy, Vadim N., Khovanov, I. A., McClintock, P. V. E., 2008. Inferential framework for nonstationary dynamics. II, Application to a model of physiological signaling. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol.77 (No.6)
Landa, P. S. (Polina Solomonovna), Khovanov, I. A., McClintock, P. V. E., 2008. Theory of stochastic resonance for small signals in weakly damped bistable oscillators. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol.77 (No.1)
Khovanov, I. A., 2008. Array enhancement of stochastic synchronization and signal-to-noise ratio gain in the nonlinear regime of signal transmission. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol.77 (No.1)
Kermode, James R., Albaret, T., Sherman, Dov, Bernstein, Noam, Gumbsch, P., Payne, Mike C., Csányi, A., De Vita, Alessandro, 2008. Low-speed fracture instabilities in a brittle crystal. Nature, 455 (7217), pp. 1224-1227
Brommer, Peter, Gähler, Franz, 2007. Potfit : effective potentials from ab initio data. Modelling and Simulation in Materials Science and Engineering, 15 (3), pp. 295-304
Brommer, Peter, Gähler, Franz, Mihalkovic, Marek, 2007. Ordering and correlation of cluster orientations in CaCd6. Philosophical Magazine, 87 (18-21), pp. 2671-2677
Hocker, S., Gähler, Franz, Brommer, Peter, 2006. Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals. Philosophical Magazine, 86 (6-8), pp. 1051-1057
Brommer, Peter, Gähler, Franz, 2006. Effective potentials for quasicrystals from ab-initio data. Philosophical Magazine, 86 (6-8), pp. 753-758
Khovanov, I. A.. Short-noise driven Josephson junction : full counting statistics and metrology. Physical Review B
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)
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
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
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
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
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
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

Title	Funder	Award start	Award end
EPSRC CDT full proposal HetSys (outline stage 76344)	EPSRC	01 Oct 2024	31 Mar 2033
UKRI Guarantee Application for 76821- 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
UKRI guarantee application for 74875: DurAMat: - HORIZON-MSCA-DN-2022 Doctoral Network (DTN)	UK Research and Innovation	06 Oct 2023	05 Oct 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. UKRI guarantee application for 73589- original scheme HORIZON-EIC-2022-PATHFINDEROPEN-01	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
Modelling Crystalline Defects in III-V Optoelectronic Devices	Huawei Technologies Research & Development (UK) Limited	04 Oct 2021	03 Oct 2025
PhD Quantum-based mesoscale models of dislocation mobility in pure and impure metals. AWE CDT	AWE PLc	01 Oct 2021	30 Sept 2025
Unifying atomistic machine learning and solid-state NMR. CDT Hetsys Studentship agreement	AstraZeneca UK Limited	01 Oct 2021	30 Sept 2025
CASTEP-USER: Predictive Materials Modelling For Experimental Scientists (led by York)	EPSRC	01 Apr 2022	31 Mar 2025
Enhancement of photocatalytic dehydrogenation activity using quantum interference- Royal Society Internal Exchanges	Royal Society	31 Mar 2023	30 Mar 2025
Optimising Chemical Reaction Networks for Hydrogen Fuel Cells	Henry Royce Institute	01 Oct 2024	28 Feb 2025
Uncertainty Quantification in Precitipation-strengthened Alloys	TWI Limited	11 Oct 2020	10 Oct 2024
ENTENTE (EC-NFRP for James Kermode)	European Commission	01 Sept 2020	31 Aug 2024
Solid-liquid ThermoElectric systems with uncorrelated properties (UncorrelaTEd)	European Commission	01 Jan 2020	30 Jun 2024
Multiscale Simulation of Rarefied Gas Flow for Engineering Design	EPSRC	01 Apr 2021	31 Mar 2024
Future Leaders Network for Nanoscale Energy Harvesting	UK Research and Innovation	01 Dec 2021	30 Oct 2023
Novel Materials Discovery (NOMAD2)	European Commission	01 Oct 2020	30 Sept 2023
Leverhulme ECF transfer	Leverhulme Trust	01 May 2020	30 Apr 2023
Data-driven surrogates for electronic structure methods	University of Manchester	01 Dec 2022	31 Mar 2023
Advanced Simulation Design of Nanostructured Thermoelectric Materials with Enhanced Power Factors: NANOthermMA	European Research Council (ERC)	01 Jul 2016	31 Dec 2022
The Nature of Interatomic Forces in Metallic Systems	Leverhulme Trust	01 Apr 2018	31 May 2022
Analysis der maximalen a posteriori Schatzwerten: Gemeinsame Konvergenztheorien für Bayes'sche und variationelle inverse Probleme (DFG grant transfer in from FUB)	DFG (German Research Foundation)	01 Oct 2020	31 Mar 2022
Digital Research Infrastructure Programme Phase One	EPSRC	01 Nov 2021	31 Mar 2022
Boundary Conditions for Atomistic Simulation of Material Defects	EPSRC	01 Oct 2018	31 Mar 2022
Exploiting Machine Learning for Multiscale Modelling of Materials	UKIERI	13 Dec 2021	15 Jan 2022
Support for Advanced Transition State Search Techniques in CASTEP	University of Edinburgh	01 Mar 2021	31 Aug 2021
Support for the UKHPC Consortium ARCHER	EPSRC	01 Apr 2017	31 Mar 2021
Reducing risk through uncertainty qualification for past, present and future generations of nuclear power plants	EPSRC	01 Mar 2018	28 Feb 2021
Generic transport simulator for new generation thermoelectric materials	European Commission	01 Jul 2018	30 Jun 2020
Ionic Coulomb blockade oscillations and the physical origins of permeation, selectivity, and their mutation transformations in biological ion channels	EPSRC	01 Jan 2015	30 Nov 2018
NoMaD: The Novel Materials Discovery Laboratory (EU via KCL)	European Commission	01 Oct 2015	30 Sept 2018
Predictive modelling of the Fundamentals of Failure in Metals	EPSRC	01 Aug 2016	31 Jul 2018
Enabling Novel Applications of Concurrent Multiscale Modelling with the 'Learn on the Fly' scheme	Royal Society	01 Apr 2017	31 Mar 2018
Preconditioned Geometry Optimisation in the CASTEP and ONETEP codes	ARCHER - UK National Supercomputing Service	01 Sept 2017	31 Jan 2018
New modelling capability for XPS spectra of functionalised graphene	Royal Society	01 Oct 2016	30 Sept 2017
Nonlinear dynamics of selectivity, conductivity, and gating in biological ion channels	EPSRC	01 Aug 2009	31 Jan 2013
Advanced Fellowship for Khovanov transferring from Lancaster University	EPSRC	01 Oct 2005	30 Sept 2010

School of Engineering

Computational Modelling Cluster

Computational Modelling

Multiscale Materials Modelling Laboratory

Quantum Device Modelling

Computational Nanotechnology Laboratory

Heading

Heading

Dr Albert Bartok-Partay

Dr Peter Brommer

Dr Michael Faulkner

Prof. James Kermode

Dr Igor Khovanov

Prof. Neophytos Neophytou

Prof. Hatef Sadeghi

Dr Sara Sangtarash

Dr Tim Sullivan

All authors for Shared metadata for data-centric materials science

All authors for '2,7- and 4,9-Dialkynyldihydropyrene molecular switches : syntheses, properties, and charge transport in single-molecule junctions

All authors for 'Roadmap on machine learning in electronic structure

All authors for A Peierls transition in long polymethine molecular wires : evolution of molecular geometry and single-molecule conductance

All authors for The atomic simulation environment ? a python library for working with atoms