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Yusuf Hamied Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Understanding the interaction of organic corrosion inhibitors with copper at the molecular scale: Benzotriazole on Cu(110)
M Turano, M Walker, F Grillo, C Gattinoni, J Edmondson, O Adesida, G Hunt, P Kirkman, NV Richardson, CJ Baddeley, A Michaelides, G Costantini
– Applied Surface Science
(2021)
570,
151206
(DOI: 10.1016/j.apsusc.2021.151206)
Energy landscapes for a modified repulsive Weeks–Chandler–Andersen potential
A Banerjee, DJ Wales
– J Phys Condens Matter
(2021)
(DOI: 10.1088/1361-648X/ac2f6d)
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites
J Schumann, Y Bao, RT Hannagan, ECH Sykes, M Stamatakis, A Michaelides
– Journal of Physical Chemistry Letters
(2021)
12,
10060
(DOI: 10.1021/acs.jpclett.1c02497)
Intermolecular reorganisation of single-component condensates during ageing promotes multiphase architectures
A Garaizar, J Espinosa, J Joseph, G Krainer, Y Shen, TPJ Knowles, R Collepardo-Guevara
(2021)
(DOI: 10.1101/2021.10.09.463670)
Critical point for demixing of binary hard spheres
H Kobayashi, PB Rohrbach, R Scheichl, NB Wilding, RL Jack
– Physical Review E
(2021)
104,
044603
(DOI: 10.1103/physreve.104.044603)
Kinetic interplay between droplet maturation and coalescence modulates shape of aged protein condensates
A Garaizar, J Espinosa, J Joseph, R Collepardo-Guevara
(2021)
(DOI: 10.1101/2021.10.07.463530)
RNA length has a non-trivial effect in the stability of biomolecular condensates formed by RNA-binding proteins
I Sanchez-Burgos, J Espinosa, J Joseph, R Collepardo-Guevara
(2021)
(DOI: 10.1101/2021.10.07.463486)
Challenges in modelling diffusiophoretic transport
S Ramírez-Hinestrosa, D Frenkel
– The European Physical Journal B
(2021)
94,
199
(DOI: 10.1140/epjb/s10051-021-00209-5)
Nearly reducible finite Markov chains: theory and algorithms
DJ Sharpe
(2021)
(DOI: 10.1063/5.0060978)
Defect-Dependent Corrugation in Graphene.
FL Thiemann, P Rowe, A Zen, EA Müller, A Michaelides
– Nano Lett
(2021)
21,
8143
(DOI: 10.1021/acs.nanolett.1c02585)
On the "Matsubara heating" of overtone intensities and Fermi splittings.
RL Benson, SC Althorpe
– Journal of Chemical Physics
(2021)
155,
104107
(DOI: 10.1063/5.0056829)
Machine learning potentials for complex aqueous systems made simple
C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides
– Proceedings of the National Academy of Sciences
(2021)
118,
e2110077118
(DOI: 10.1073/pnas.2110077118)
Minimal Design Principles for Icosahedral Virus Capsids
M Martín-Bravo, JMG Llorente, J Hernández-Rojas, DJ Wales
– ACS Nano
(2021)
15,
14873
(DOI: 10.1021/acsnano.1c04952)
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron-Sulfur Clusters
W Dobrautz, O Weser, NA Bogdanov, A Alavi, G Li Manni
– Journal of Chemical Theory and Computation
(2021)
17,
5684
(DOI: 10.1021/acs.jctc.1c00589)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, P Pokhilko, AF White, MP Coons, AL Dempwolff, Z Gan, D Hait, PR Horn, LD Jacobson, I Kaliman, J Kussmann, AW Lange, KU Lao, DS Levine, J Liu, SC McKenzie, AF Morrison, KD Nanda, F Plasser, DR Rehn, ML Vidal, Z-Q You, Y Zhu, B Alam, BJ Albrecht, A Aldossary, E Alguire, JH Andersen, V Athavale, D Barton, K Begam, A Behn, N Bellonzi, YA Bernard, EJ Berquist, HGA Burton, A Carreras, K Carter-Fenk, R Chakraborty, AD Chien, KD Closser, V Cofer-Shabica, S Dasgupta, M de Wergifosse, J Deng, M Diedenhofen, H Do, S Ehlert, P-T Fang, S Fatehi, Q Feng, T Friedhoff, J Gayvert, Q Ge, G Gidofalvi, M Goldey, J Gomes, CE González-Espinoza, S Gulania, AO Gunina, MWD Hanson-Heine, PHP Harbach, A Hauser, MF Herbst, M Hernández Vera, M Hodecker, ZC Holden, S Houck, X Huang, K Hui, BC Huynh, M Ivanov, Á Jász, H Ji, H Jiang, B Kaduk, S Kähler, K Khistyaev, J Kim, G Kis, P Klunzinger, Z Koczor-Benda, JH Koh, D Kosenkov, L Koulias, T Kowalczyk, CM Krauter, K Kue, A Kunitsa, T Kus, I Ladjánszki, A Landau, KV Lawler, D Lefrancois, S Lehtola, RR Li, Y-P Li, J Liang, M Liebenthal, H-H Lin, Y-S Lin, F Liu, K-Y Liu, M Loipersberger, A Luenser, A Manjanath, P Manohar, E Mansoor, SF Manzer, S-P Mao, AV Marenich, T Markovich, S Mason, SA Maurer, PF McLaughlin, MFSJ Menger, J-M Mewes, SA Mewes, P Morgante, JW Mullinax, KJ Oosterbaan, G Paran, AC Paul, SK Paul, F Pavošević, Z Pei, S Prager, EI Proynov, Á Rák, E Ramos-Cordoba, B Rana, AE Rask, A Rettig, RM Richard, F Rob, E Rossomme, T Scheele, M Scheurer, M Schneider, N Sergueev, SM Sharada, W Skomorowski, DW Small, CJ Stein, Y-C Su, EJ Sundstrom, Z Tao, J Thirman, GJ Tornai, T Tsuchimochi, NM Tubman, SP Veccham, O Vydrov, J Wenzel, J Witte, A Yamada, K Yao, S Yeganeh, SR Yost, A Zech, IY Zhang, X Zhang, Y Zhang, D Zuev, A Aspuru-Guzik, AT Bell, NA Besley, KB Bravaya, BR Brooks, D Casanova, J-D Chai, S Coriani, CJ Cramer, G Cserey, AE DePrince, RA DiStasio, A Dreuw, BD Dunietz, TR Furlani, WA Goddard, S Hammes-Schiffer, T Head-Gordon, WJ Hehre, C-P Hsu, T-C Jagau, Y Jung, A Klamt, J Kong, DS Lambrecht, W Liang, NJ Mayhall, CW McCurdy, JB Neaton, C Ochsenfeld, JA Parkhill, R Peverati, VA Rassolov, Y Shao, LV Slipchenko, T Stauch, RP Steele, JE Subotnik, AJW Thom, A Tkatchenko, DG Truhlar, T Van Voorhis, TA Wesolowski, KB Whaley, HL Woodcock, PM Zimmerman, S Faraji, PMW Gill, M Head-Gordon, JM Herbert, AI Krylov
– The Journal of chemical physics
(2021)
155,
084801
(DOI: 10.1063/5.0055522)
Targeted modulation of protein liquid-liquid phase separation by evolution of amino-acid sequence
SM Lichtinger, A Garaizar, R Collepardo-Guevara, A Reinhardt
– PLoS computational biology
(2021)
17,
e1009328
(DOI: 10.1371/journal.pcbi.1009328)
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty.
LH Mervin, M-A Trapotsi, AM Afzal, IP Barrett, A Bender, O Engkvist
– Journal of Cheminformatics
(2021)
13,
62
(DOI: 10.1186/s13321-021-00539-7)
Efficient Bayesian inference of fully stochastic epidemiological models with applications to COVID-19
YI Li, G Turk, PB Rohrbach, P Pietzonka, J Kappler, R Singh, J Dolezal, T Ekeh, L Kikuchi, JD Peterson, A Bolitho, H Kobayashi, ME Cates, R Adhikari, RL Jack
– Royal Society open science
(2021)
8,
211065
(DOI: 10.1098/rsos.211065)
Computational drug repositioning for ischemic stroke: neuroprotective drug discovery
Y Li, J Yang, Y Zhang, Q Meng, A Bender, X Chen
– Future medicinal chemistry
(2021)
13,
1271
(DOI: 10.4155/fmc-2021-0022)
Path-integral approximations to quantum dynamics
SC Althorpe
– The European Physical Journal B
(2021)
94,
155
(DOI: 10.1140/epjb/s10051-021-00155-2)

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