37 citations · 95 across the 7 of their papers we have counts for
8 papers
A strategic roadmap for an atomistic machine-learning ecosystem
Jörg Behler, Michele Ceriotti, Cecilia Clementi +47
Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespre…
Metatensor and metatomic: foundational libraries for interoperable atomistic machine learning
Filippo Bigi, Joseph W. Abbott, Philip Loche +12
Incorporation of machine learning (ML) techniques into atomic-scale modeling has proven to be an extremely effective strategy to improve the accuracy and reduce the computational c…
Compositional Analysis of Fragrance Accords Using Femtosecond Thermal Lens Spectroscopy
Rohit Goswami, Ashwini Kumar Rawat, Sonaly Goswami +1
Femtosecond thermal lens spectroscopy (FTLS) is a powerful analytical tool, yet its application to complex, multi-component mixtures like fragrance accords remains limited. Here, w…
High-order finite element method for atomic structure calculations
Ondřej Čertík, John E. Pask, Isuru Fernando +5
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation acc…
The State of Fortran
Laurence Kedward, Balint Aradi, Ondrej Certik +14
A community of developers has formed to modernize the Fortran ecosystem. In this article, we describe the high-level features of Fortran that continue to make it a good choice for…
Translational and rotational dynamics of a self-propelled Janus probe in crowded environments
Ligesh Theeyancheri, Subhasish Chaki, Nairhita Samanta +3
We computationally investigate the dynamics of a self-propelled Janus probe in crowded environments. The crowding is caused by the presence of viscoelastic polymers or non-viscoela…
d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations
Rohit Goswami, Amrita Goswami, Jayant K. Singh
Structural analyses are an integral part of computational research on nucleation and supercooled water, whose accuracy and efficiency can impact the validity and feasibility of suc…
Diffusion of self-propelled Janus tracer in polymeric environment
Nairhita Samanta, Rohit Goswami, Rajarshi Chakrabarti
Artificially synthesized Janus particles have tremendous prospective as in-vivo drug-delivery agents due to the possibility of self-propulsion by external stimuli. Here we report t…