Sergey Kozlov, Principal Investigator
Sergey Kozlov holds the position of Assistant Professor at the Department of Chemical and Biomolecular Engineering at the National University of Singapore. He possesses interdisciplinary expertise at the crossroads of chemistry, physics, materials science, and nanotechnology and develops new theoretical and computational approaches for the description of nanoscale interactions.
Email: sergey.kozlov@nus.edu.sg; Office: E4-05-45
ORCID: 0000-0002-7765-4649; Publication list on Google Scholar, ResearchGate
Profile on LinkedIn; Twitter @SergeyMKozlov
| 2019 – now | Assistant Professor at the National University of Singapore |
| 2016 – 2019 | Postdoc at King Abdullah University of Science and Technology (Saudi Arabia) |
| 2010 – 2015 | Ph.D. in Chemistry at the University of Barcelona (Spain) |
| 2003 –2009 | M.Sc. and B.Sc. in Physics at Novosibirsk State University (Russia) |
Mikhail V. Polynski, Senior Research Fellow
In his Ph.D. and previous postdoctoral studies, Mikhail used quantum chemical methods and machine learning approaches to research homo- and heterogeneous catalytic processes, organic reaction mechanisms, and find correlations between chemical structure and compound properties. His current research interests are the automation of quantum chemical research, quantum chemical free energy calculations, studies of reactive catalytic intermediates, and the application of supervised machine learning to the research of catalytic systems.
Email: mvp@nus.edu.sg, Office: E5-03-39
ORCID: 0000-0002-5559-0066, Publication list on ResearchGate, Google Scholar
Twitter: @630_5th_Ave
| 2023-now | Research Fellow at the National University of Singapore |
| 2021-2022 | Research Fellow at Lomonosov Moscow State University (Russia) |
| 2019-2021 | Assistant Lecturer at Saint Petersburg State University (Russia) |
| 2017-2019 | Research engineer at ITMO University (Russia) |
| 2013-2017 | Ph.D. at N.D. Zelinsky Institute of Organic Chemistry and Lomonosov Moscow State University |
| 2007-2013 | Diploma in Chemistry from HCC RAS at Mendeleev University of Chemical Technology (Russia) |
Paulo de Carvalho Dias Mendes, Research Fellow
He has research experience in experimental electrochemistry, materials science, and in computational chemistry using ab initio calculations. Currently, he employs density functional theory to study the use of transition-metal nanoparticles in catalytic applications.
Email: paulocdm@nus.edu.sg, Office: E5-B-04
ORCID: 0000-0003-4956-4387; Publication list on Lattes CNPq
| 2021-now | Postdoctoral Fellow at the National University of Singapore |
| 2016-2020 | Ph.D. in physical chemistry at the University of São Paulo (Brazil) |
| 2008-2015 | M.Sc. and B.Sc. in Chemistry at the Federal University of São Carlos (Brazil) |
Fernando Buendia Zamudio, Research Fellow
My research focuses on understanding the relationship between the electronic and geometrical configuration of novel materials and their catalytic properties. Ab-initio calculations altogether with the development of new tools and theoretical models are used for this purpose and are part of my expertise.
Email: ferbuza@nus.edu.sg, Office: E5-03-39
ORCID: 0000-0002-1787-0091; Publication list on Google Scholar, ResearchGate
| 2021-now | Postdoctoral Fellow at the National University of Singapore |
| 2018-2021 | Postdoctoral Fellow at the Physics Institute, National Autonomous University of Mexico (Mexico) |
| 2014-2018 | Ph. D in Science and Engineering of Materials at National Autonomous University of Mexico (Mexico) |
| 2012-2014 | M. Sc. in Engineering of Materials at National Autonomous University of Mexico |
Wenrui Ma, Ph.D. Student
My research interest is finding novel catalysts for CO2 utilization to address the climate change problem and increasing energy demand. Currently, I employ density functional theory (DFT) simulation to understand the CO2 hydrogenation mechanism on nanocomposite catalysts.
Email: mawenrui@u.nus.edu, Office: E5-03-39
ORCID: 0000-0003-0904-2242
| 2021-now | Ph.D. at the National University of Singapore |
| 2016-2021 | B.Eng at Tsinghua University (China) |
Mohammed Aliasgar, Ph.D. Student
My research interest is in developing catalyst to reduce the CO2 emissions by working on an atomic scale to understand the reaction intermediates. I will be using Density Functional Theory (DFT) to understand and work on the development of the catalyst to reduce the CO2 impact on the climate change.
Email: mohammedaliasgar@u.nus.edu, Office: E5-03-3
Profile on LinkedIn
| 2021-now | Ph.D. at the National University of Singapore |
| 2018-2021 | B.Eng. in Chemical Engineering at the National University of Singapore |
Jie Zhao, Ph.D. Student
My research focuses on atomic scale simulations of interface in novel catalysts for CO2 utilization. I am using Density Functional Theory (DFT) to understand the CO2 hydrogenation mechanism on nanostructured materials.
Email: zhaojie@u.nus.edu; Office: E5-03-39
| 2022-now | Ph.D. at the National University of Singapore |
| 2019-2021 | M.Sc. at Tianjin University |
| 2015-2019 | B.Sc. at Anhui University of Technology |
Yifan Li, Ph.D. Student
(co-supervised with Dr. Shen Lei)
My primary research interest is in the development of machine learning models for material representation and prediction, specifically in the areas of property and structure prediction. My aim is to advance the use of artificial intelligence within this field and accelerate the resolution of energy-related challenges. Currently, my focus is on utilizing neural networks to predict energy and force in electrocatalytic processes, as well as exploring the inverse design of materials.
Email: liyifan@nus.edu.sg; Office: E5-B-04
ORCID: 0000-0002-6538-6819
| 2021-now | Ph.D. at the National University of Singapore |
| 2020-2021 | M.Sc. in Mechanical Engineering at the National University of Singapore |
| 2019-2020 | B.Eng. in Mechanical Engineering at the National University of Singapore-Suzhou Research Institute (China) |
| 2016-2020 | B.Eng. in Automation at the Shanghai University (China) |
Janobiddinkhuja Bahodurov, Research Engineer
My research focuses on multiscale simulations of transition metal nanoparticles on oxide supports using a combination of molecular mechanics with interatomic potentials and density functional simulations.
Email: chebj@nus.edu.sg ; Office: E5-B-04
| 2020 – now | Research Engineer at the National University of Singapore |
| 2015 – 2019 | B.Sc. at the National University of Science and Technology MISIS (Russia) |
Alumni
Research fellows
Mathan Eswaran, Postdoctoral Research Fellow (2022-2024)
Uzma Anjum, Postdoctoral Research Fellow (2020-2022)
Ph.D. graduates
Yizhen Song (2020-2024)
Arravind Subramanian (2020-2024)
M.Sc. students
Nitilaksha Guduru (2024)
Hanbo Ding (2021-2022)
Savitha Srinivasan (2021)
Undergraduate students
Jieshen Du, Undergraduate Research Opportunities Program (2023)
Clemen Go Jia, Undergraduate Research Opportunities Program (2022)
Eamon Malcolm Smith, SERIUS program Internship (2021)
Shawn Zi Ming Ng, Research Apprentice (2020)
Weihan Lin, Vacation Internship Program (2020)
Emmanuel Alexander Junior Raj, Internship (2020)