Search

4 results in Keywords: high-performance computing

Organic Chemistry

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle

Version 3 posted 25 July 2023

585

Downloads

Theoretical and Computational Chemistry

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

Calum Snowdon, Giuseppe Maria Junior Barca

Version 2 posted 19 September 2024

94

Downloads

Theoretical and Computational Chemistry

MDBenchmark: A Toolkit to Optimize the Performance of Molecular Dynamics Simulations

Michael Gecht, Marc Siggel, Max Linke, Gerhard Hummer, Juergen Koefinger

Version 2 posted 28 August 2020

1,291

Downloads

Materials Science

First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures

Massimiliano Lupo Pasini, German Samolyuk, Markus Eisenbach, Jong Youl Choi, Junqi Yin, Ying Yang

Version 2 posted 05 August 2024

249

Downloads