Khaliullin, Rustam Z. - McGill University

个人简介

B.S. (Higher Chemical College RAS, 2002) Ph.D. (University of California Berkeley, 2007) Postdoc (ETH Zurich, 2008-2011) Postdoc (University of Zurich, 2011-2012) Swiss National Science Foundation Fellowship (University of Mainz and Zurich, 2012-2015)

研究领域

The development of theoretical quantum chemistry methods. Our methods exploit the principle of locality for electrons to provide two key advantages over existing simulation techniques: higher computational efficiency and deeper physical insight. Our methods enable first-principle modeling of dynamical processes in large systems. We also perform fundamental studies of molecular systems and hydrogen bonding. The implementation of new electronic-structure modeling methods for the advancement of scientific computing. We are regular contributors to popular Q-Chem (molecular quantum chemistry) and CP2K (materials modeling) software packages. By making our computational tools available to researchers around the world, our group promotes the development of new technologies beyond the scope of our own research program. The application of new and traditional computational methods to fundamental and practical problems at the interface between chemistry, physics, and materials science. We reveal and study microscopic mechanisms of poorly understood chemical and photochemical processes in solid materials, solutions and on surfaces. A notable direction of our group's collaborative research is the investigation of mechanisms of green organic reactions and processes.

近期论文

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Combinatorial study of the Li-La-Zr-O system E. Anderson, A. Jonderian, R. Z. Khaliullin, E. McCalla Solid State Ion., 388, 116087, 2022 Correlated local fluctuations in the hydrogen bond network of liquid water Y. Yun, R. Z. Khaliullin, Y. Jung J. Am. Chem. Soc., 144 (29), 13127-13136, 2022 Light-driven transition-metal-free direct decarbonylation of unstrained diaryl ketones via a dual C–C bond cleavage D. Cao, M. Ataya, Zh. Chen, H. Zeng, Y. Peng, R. Z. Khaliullin, C.-J. Li Nature Commun., 13 (1), 1-8, 2022 Adatoms in the surface-confined Ullmann coupling of phenyl groups Z. Zhang, D. Perepichka, R. Z. Khaliullin J. Phys. Chem. Lett., 12 (45), 11061-11069, 2021 Unraveling the origins of strong and reversible chemisorption of carbon dioxide in a green metal-organic framework H. D. M. Pham, R. Z. Khaliullin J. Phys. Chem. C, 125 (44), 24719-24727, 2021 Variable-metric localization of occupied and virtual orbitals Z. Luo, R. Z. Khaliullin J. Chem. Theory Comput., 17 (9), 5568–5581, 2021 Direct deoxygenative borylation of carboxylic acids J. Li, C.-Y. Huang, M. Ataya, R. Z. Khaliullin, C.-J. Li Nature Commun., 12 (1), 1-9, 2021 Empowering alcohols as carbonyl surrogates for Grignard-type reactions C.-C. Li, H. Wang, M. Sim, Z. Qiu, Z.-P. Chen, R. Z. Khaliullin, C.-J. Li Nature Commun., 11 (1), 1-9, 2020 CP2K: An electronic structure and molecular dynamics software package. I. Quickstep: Efficient and accurate electronic structure calculations T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, Ole Schütt, et al. J. Chem. Phys., 152, 194103, 2020 Photocatalytic methylation of non-activated sp3 and sp2 C-H bonds on gallium nitride M. Liu, Z. Qiu, R. T. Rashid, L. Li, L. Tan, S. Chu, Y. Cen, Z. Luo, R. Z. Khaliullin, Z. Mi, C.-J. Li ACS Catal., 10, 6248-6253, 2020. Stereoselective Epitaxial Growth of Multilayer Porous Molecular Networks Y. Fang, B. Lindner, I. Destoop, T. Tsuji, Z. Zhang, R. Z. Khaliullin, D. Perepichka, K. Tahara, S. De Feyter, Y. Tobe J. Am. Chem. Soc., 142, 8662-8671, 2020 On the possibility of helium adsorption in nitrogen doped graphitic materials S. K. Sahoo, J. Heske, S. Azadi, Z. Zhang, N. Tarakina, M. Oschatz, R. Z. Khaliullin, M. Antonietti, T. D. Kühne Sci. Rep., 10(1), 1-9, 2020. Direct unconstrained variable-metric localization of one-electron orbitals Z. Luo, R. Z. Khaliullin J. Chem. Theory Comput., 16, 3558-3566, 2020 Low-dimensional confined ice has the electronic signature of liquid water Y. Yun, R. Z. Khaliullin, Y. Jung J. Phys. Chem. Lett., 10(8), 2008-2016, 2019 Redox-triggered disassembly of nanosized liposomes containing ferrocene-appended amphiphiles W. L. Odette, N. A. Payne, R. Z. Khaliullin, J. Mauzeroll Langmuir, 35(16), 5608-5616, 2019 Light-enabled metal-free pinacol coupling by hydrazine Z. Qiu, H. D. M. Pham, J. Li, C.-C. Li, D. J. Castillo-Pazos, R. Z. Khaliullin, C.-J. Li Chem. Sci., 10(47), 10937-10943, 2019 Energy decomposition analysis for metal surface-adsorbate interactions by block localized wave functions R. Staub, M. Iannuzzi, R. Z. Khaliullin, S. N. Steinmann J. Chem. Theory Comput., 15(1), 265-275, 2019 Robust linear-scaling optimization of compact localized orbitals in density functional theory Y. Shi, R. Z. Khaliullin arXiv:2004.05901, 2020 Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems H. Scheiber, Y. Shi, R. Z. Khaliullin J. Chem. Phys., 128:184112, 2018 Contribution of the covalent component of the hydrogen-bond network to the properties of liquid water Y. Shi, H. Scheiber, R. Z. Khaliullin J. Phys. Chem. A, 122(37):7482-7490, 2018 Why pregnenolone and progesterone, two structurally similar steroids, exhibit remarkably different cocrystallization with aromatic molecules Z. Luo, T. Friščić, R. Z. Khaliullin Phys. Chem. Chem. Phys., 20(2): 898-904, 2018 Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments H. Elgabarty, R. Z. Khaliullin, T. D. Kühne Nature Commun., 6:8318, 2015