12 citations · 30 across the 10 of their papers we have counts for
10 papers
Time-resolved THz Stark spectroscopy of molecules in water
Elnaz Zyaee, Vladislav Slama, Seyyed Jabbar Mousavi +3
Stark spectroscopy is a powerful method for probing molecular dipole moment changes, charge transfer dynamics, and polarizability under applied electric fields. Time-Resolved Terah…
An accurate theoretical framework for the optical and electronic properties of paracyclophanes
Vladislav Slama, Camila Negrete-Vergara, Elnaz Zyaee +5
Aromatic -stacking interactions play an important role in both natural and artificial systems, influencing processes such as charge separation in photosynthesis and charge trans…
Relating the dynamics of photo de-mixing in mixed bromide-iodide perovskites to ionic and electronic transport
Ya-Ru Wang, Marko Mladenović, Eugene Kotomin +9
The observation of reversible de-mixing phenomena in mixed-halide perovskites under illumination is one of the most challenging as well as intriguing aspects of this class of mater…
Coupled Structural and Electronic Requirements in Alpha-FASnI3 Imposed by the Sn(II) Lone Pair
Mridhula Venkatanarayanan, Vladislav Slama, Madhubanti Mukherjee +3
Alpha-Formamidinium-tin-iodide (alpha-FASnI3) is a leading candidate for lead-free photovoltaic applications, adopting a nearly cubic structure at room temperature, but its stabili…
Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen +1
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However,…
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
Andrej Antalík, Andrea Levy, Sophia K. Johnson +2
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required t…
OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
Andrea Levy, Andrej Antalík, Jógvan Magnus Haugaard Olsen +1
MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new inter…
Nano-size nature of the -FAPbI by means of large-scale ab initio simulations
Virginia Carnevali, Lorenzo Agosta, Vladislav Slama +3
Formamidinium-lead-iodide (FAPbI) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. At room temperatur…
Multiscale Biomolecular Simulations in the Exascale Era
David Carrasco-Busturia, Emiliano Ippoliti, Simone Meloni +2
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Q…
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…