K Jorner, A Tomberg, C Bauer, C Sköld… - Nature Reviews …, 2021 - nature.com
As more data are introduced in the building of models of chemical reactivity, the mechanistic component can be reduced until 'big data'applications are reached. These methods no …
S Singh, RB Sunoj - Accounts of Chemical Research, 2023 - ACS Publications
Conspectus In the domain of reaction development, one aims to obtain higher efficacies as measured in terms of yield and/or selectivities. During the empirical cycles, an admixture of …
Accurate prediction of chemical reactions in solution is challenging for current state-of-the- art approaches based on transition state modelling with density functional theory. Models …
Quantitative predictions of reaction properties, such as activation energy, have been limited due to a lack of available training data. Such predictions would be useful for computer …
Chemical reaction networks form the heart of microkinetic models, which are one of the key tools available for gaining detailed mechanistic insight into heterogeneous catalytic …
BM Bonk, JW Weis, B Tidor - Journal of the American Chemical …, 2019 - ACS Publications
Despite tremendous progress in understanding and engineering enzymes, knowledge of how enzyme structures and their dynamics induce observed catalytic properties is …
Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be …
Reaction condition recommendation is an essential element for the realization of computer- assisted synthetic planning. Accurate suggestions of reaction conditions are required for …
MA Kayala, P Baldi - Journal of chemical information and …, 2012 - ACS Publications
Proposing reasonable mechanisms and predicting the course of chemical reactions is important to the practice of organic chemistry. Approaches to reaction prediction have …