Yair Litman received his diploma in Chemistry from the University of Buenos Aires in 2014. He began his research career with Prof. Daniel Laria, applying path integral simulations to investigate isotope effects in water clusters. In 2016, he joined the group of Dr. Mariana Rossi at the Fritz Haber Institute of the Max Planck Society in Berlin, where he earned his PhD in theoretical chemistry in 2020. His doctoral work focused on the role of nuclear quantum effects in the equilibrium and dynamical behavior of hydrogen-bonded systems at hybrid organic/inorganic interfaces.
Following his PhD, Yair continued his research at the Max Planck Institute for Structure and Dynamics of Matter (with Prof. Mariana Rossi), the Max Planck Institute for Polymer Research (with Prof. Mischa Bonn), and the University of Cambridge (with Prof. Stuart Althorpe and Prof. Angelos Michaelides). His work during this time encompassed non-adiabatic rate theories, aqueous interfaces, nanoconfined water, field-induced electrochemical reactivity, and the simulation of nonlinear vibrational spectroscopies, including sum-frequency generation (SFG) and tip-enhanced Raman (TERS). He is also a co-developer of the i-PI (https://ipi-code.org/) and FHI-aims (https://fhi-aims.org/) software packages.
In April 2025, Yair joined the Max Planck Institute for Polymer Research as a group leader, founding the STREAM Group (Simulations of Transformations at Electrochemical Aqueous Media).
Research interests
Understanding chemical reactivity at aqueous interfaces requires a detailed description of both structural and dynamical molecular processes across a wide range of time and length scales. The STREAM research group aims to advance the microscopic understanding of these complex environments—particularly electrified and nanoconfined interfaces—through state-of-the-art atomistic simulations. To this end, they develop and apply a range of theoretical approaches, including molecular dynamics based on classical, density functional theory (DFT), and machine-learning interatomic potentials, complemented by enhanced sampling and path integral techniques to account for nuclear quantum effects.
A central goal is to unravel the molecular mechanisms governing interfacial reactivity in electrochemical systems. This includes the development of new descriptors to characterize key reaction steps and guide the rational design of electrochemical devices. In parallel, the group explores nanoconfinement as a strategy to modulate reactivity at interfaces. They group also develops more accurate and efficient approaches to predict vibrational spectroscopies—such as SFG, infrared IR, Raman, and TERS —which serve as a critical bridge between their simulation and experimental collaborators.
The STREAM group members enjoy collaborating with international and multidisciplinary groups to tackle relevant complex problems. Yair is a great advocate of Equality, Diversity and Inclusion (EDI) in work environments and he is convinced that excellence and inclusion are strongly correlated.