Álvaro Vázquez-Mayagoitia

5PUBLICATIONS
37CO-AUTHORS
Quantum computationProcedural content generationTheoretical quantum chemistryComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Groundwater quality processes and contaminated land assessment
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Publications (5)

|Jul 08, 2025
COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics.

Felix Plasser, Hans Lischka, Ron Shepard

|Nov 19, 2024
Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials.

Zhao Li, Kaihang Shi, David Dubbeldam

|Oct 13, 2023
"Freedom of design" in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties.

Leonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst

|Apr 26, 2023
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials.

Tuğbey Kocabaş, Murat Keçeli, Álvaro Vázquez-Mayagoitia

|Dec 14, 2021
Uncertainty-Informed Deep Transfer Learning of Perfluoroalkyl and Polyfluoroalkyl Substance Toxicity.

Jeremy Feinstein, Ganesh Sivaraman, Kurt Picel

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Frequent Collaborators

1 joint publications

Ganesh Sivaraman

1 joint publications

Eugene Yan

1 joint publications

Tuğbey Kocabaş

1 joint publications

Murat Keçeli