Search

6 results in Authors: Daniel Schwalbe-Koda

Materials Science

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 2 posted 22 January 2021

823

Downloads

1

Citations

Theoretical and Computational Chemistry

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 1 posted 10 November 2020

634

Downloads

1

Citations

Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 24 September 2021

1,361

Downloads

Theoretical and Computational Chemistry

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Shi Jun Ang, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, Rafael Gomez-Bombarelli

Version 2 posted 23 April 2020

1,990

Downloads

Theoretical and Computational Chemistry

An exhaustive mapping of zeolite-template chemical space

Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 03 October 2024

236

Downloads

Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

Daniel Schwalbe-Koda, Nitish Govindarajan, Joel Varley

Version 2 posted 17 October 2024

579

Downloads