Liviu is the Principal Investigator (i.e. the boss). He obtained his B.Sc. in Chemistry at the State University of Moldova in 2005, and went on to pursue his studies at KU Leuven, Belgium, where he earned his Ph.D. in 2010 under the supervision of Professor L. F. Chibotaru. During his doctoral and postdoctoral research, he developed ab initio software for calculating the magnetic properties of molecules. He was awarded two prestigious three-year fellowships from the Flemish Science Foundation (FWO) in 2011 and 2014. From 2015 to 2016, he collaborated with Professor P.A. Malmqvist and Professor V. Veryazov at Lund University, Sweden focusing on the development of novel computational methods in the MOLCAS package. He joined NUS in June 2018 as a tenure track Assistant Professor. His current research focuses on the computational investigation of the electronic, optical and magnetic properties of molecular materials. More recently, his interest has expanded to include leveraging new machine learning and artificial intelligence techniques to enhance computational modelling, particularly in the areas of phonons and spin-phonon couplings.

Ran is a fourth-year PhD candidate, whose research interest is to train machine learning models to predict properties of complex crystalline chemical systems. His research lives at an intersection of computational chemistry, machine learning, and solid-state physics. When he gets his free time (or when the supercomputer servers go down), he spends many of his time in front of his piano or in a concert for classical music. He is quite into linguistics as well. If you have any trivia about languages, he will be more than happy to hear them!

Elusy is currently a fourth-year Ph.D. student. Her research interests include spin–orbit coupling, vibronic coupling, and luminescence. In her free time, she occasionally becomes a Muay Thai fighter when calculations take forever, and a movie enthusiast whenever they finally converge perfectly.

Bisheng first joined the group as a M.Sc. student and is currently a Ph.D. student. He earned his M.Sc. in Chemical Sciences from the National University of Singapore and his B.Sc. in Applied Chemistry from Huazhong Agricultural University. His research investigates developing machine learning models to accelerate complex quantum chemical property calculations.

Elizabeth is currently a PhD student. She enjoys learning about solid state physics, quantum chemistry and molecular modelling methods. Her research involves using computational chemistry methods to study the properties of magnetic systems. In her free time, she enjoys playing the cello with her string quartet.

Brian joined the group as an FYP student and is currently a Research Assistant. His research focuses on developing and applying machine learning methods to electronic structure problems spanning materials science and molecular magnetism. Motivated by an interest in improving how scientific research is conducted, he supervises students and develops low-friction systems that improve knowledge sharing and accelerate scientific progress. Outside of work, or whenever the computing servers go down, he enjoys various sports, chess, exploring new places, or simply listening to classical music.

Donghwan joined the group first as a UROPS student and is now completing his FYP. His current research develops a machine-learning interatomic potential (MLIP) trained on Quantum ESPRESSO–based AIMD data to simulate iron oxidation reactions, with experience across DFT and classical MD. He came to computational chemistry through an earlier interest in magnetism, which still shapes how he thinks about electronic structure. Outside the lab, he follows baseball and plays a fair share of video games.

Zhen Ting is a FYP student who is currently a year 4 undergraduate in NUS. He is doing a primary major in Chemistry and a second major in Mathematics. His research interests currently revolve around Computational Chemisry and organic retrosynthesis. He is currently working on developing ML models to make high quality Computational Chemistry predictions. He enjoys gaming in his free time and playing classical guitar.

Shaw Fong first joined the group as a UROPS student and is currently a FYP student. His primary major is in Chemistry, and minors in Astronomy, Meteorology & Climate Science and Japanese Studies. He is interested in atmospheric science, numerical modelling and machine learning. During what little free time he has, he enjoys playing video games, reading math texts, or simply enjoying the company of his friends or dogs.

Ben is a fourth-year undergraduate student who first joined the group as a UROPS student in Year 2 and is now pursuing a FYP under Liviu's supervision. His interest lies in computational chemistry, machine learning, and molecular magnetism. In his free time, he enjoys exercising, running, and playing chess.

Hazel is a UROPS student. She is interested in mathematics, quantum chemistry, and computational approaches to understanding physical systems. She is currently working on vibrational configuration interaction (VCI) methods for molecular vibrational spectroscopy

Liang Han is a UROPS student who worked on predicting visible light luminescence using quantum chemistry software such as ORCA and OpenMolcas. He is interested in different aspects of chemistry, particularly in crystal structures and their luminescent properties. During his free time, he likes to watch videos and do taekwondo.