Machine learning-assisted discovery of hidden states in expanded free energy space
Collective variables (CVs) are crucial parameters in enhanced sampling calculations and
strongly impact the quality of the obtained free energy surface. However, many existing CVs …
strongly impact the quality of the obtained free energy surface. However, many existing CVs …
A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface
A metadynamics method was used to calculate the free energy surfaces (FESs) of the
oxygen evolution reaction (OER). Metadynamics simulation suggests that the oxygen …
oxygen evolution reaction (OER). Metadynamics simulation suggests that the oxygen …
Preparation of 3‐Bromo‐1, 2, 4, 5‐tetrazine
LV Hoff, SD Schnell, E Benchimol… - Helvetica Chimica …, 2023 - Wiley Online Library
In this synthetic procedure, a seven‐step protocol for the preparation of monosubstituted 3‐
bromo‐1, 2, 4, 5‐tetrazine is presented. The procedure features efficient transformations and …
bromo‐1, 2, 4, 5‐tetrazine is presented. The procedure features efficient transformations and …
[HTML][HTML] Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights
Solvents can have a tremendous influence on the rate and selectivity of chemical reactions,
but their effects are not always well accounted for. In the present work, density functional …
but their effects are not always well accounted for. In the present work, density functional …
[PDF][PDF] Lukas V. Hoff, Simon D. Schnell, Elie Benchimol, Fabio Pereira Foutinho, Andrea Tomio
M Rickhaus, K Gademann - Helv. Chim. Acta, 2023 - core.ac.uk
In this synthetic procedure, a seven-step protocol for the preparation of monosubstituted 3-
bromo-1, 2, 4, 5-tetrazine is presented. The procedure features efficient transformations and …
bromo-1, 2, 4, 5-tetrazine is presented. The procedure features efficient transformations and …