699 citations · 793 across the 4 of their papers we have counts for
4 papers
Utilizing SciPy and other open source packages to provide a powerful API for materials manipulation in the Schrödinger Materials Suite
Alexandr Fonari, Farshad Fallah, Michael Rauch
The use of several open source scientific packages in the Schrödinger Materials Science Suite will be discussed. A typical workflow for materials discovery will be described, discu…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Mode-selective vibrational control of charge transport in -conjugated molecular materials
Artem A. Bakulin, Robert Lovrinčić, Yu Xi +8
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organ…
Validation of the effective masses calculated using finite difference method on a five-point stencil for inorganic and organic semiconductors
Alexandr Fonari, Christopher Sutton
We present a code to calculate effective masses from energy dispersion relation using finite difference method on a five-point stencil. We validate our code against inorganic (GaAs…