ML has also been used to bypass, guide, or improve DFT. The field of computational chemistry thus finds itself at a crossroads as ML both augments and supersedes traditional efforts. I will present what I believe the role of the computational chemist will be in this evolving landscape, with ...
DFT study of inner-sphere electron transfer in a gas-phase SN2 reaction at the saturated carbon Moreover, the amount of transferred electron density is related to the electronegativity of the halogen atom. Two parameters in the electron transfer theory... YM Xing,XF Xu,L Chen,... - 《Physi...
The need for high sampling density in formamide conformational analysis An improved method for computing potential-derived charges is described which is based upon the CHELP program available from QCPE. 1 This approach (CHELPG... CM Breneman,KB Wiberg - 《Journal of Computational Chemistry》 被...
Computational works based on Density Functional Theory (DFT) as well as DFT + U have been instrumental in elucidating the physical processes taking place in TiO2 upon Li insertion [16], [17], [18], [19]. At low Li concentrations, it is found that the tetragonal structure is retained...
Future House– a new Silicon Valley-based non-profit company in the AI4Science space funded by ex-Google CEO Eric Schmidt. Head of Science is Andrew White, known for his works on LLMs for chemistry. The self-described mission of the company is a "moonshot to build an ...
In the present study, we use computational quantum chemistry to examine the nickel-catalyzed three-component coupling for transforming CO2 into a homoallylic alcohol. We find that the reaction is limited by several Ni-assisted atom transfer reactions in the catalytic cycle, in which a new product ...
Hopmannm KH (2016) How accurate is DFT for iridium-mediated chemistry? Organometallics 35:3795–3807 Google Scholar Sun Y, Chen H (2016) DFT methods to study the reaction mechanism of iridium-catalyzed hydrogenation of olefins: which functional should be chosen? ChemPhysChem 17:119–127 CAS ...
Moreover, researchers have been able to modulate the structure of In2O3 and employ it as a support for other metals, thereby enhancing the adsorption and activation properties of the reactant gases [64]. Ye and his colleagues carried out DFT calculations on the adsorption configurations and ...
BSSEBasis Set Superposition Error(computational chemistry) BSSEBachelor of Science in Sanitary Engineering(various schools) BSSEBachelor of Science in Software Engineering(academic degree) BSSEBachelor of Science in Secondary Education(various universities) ...
The ground-state energy is given by > (a) Compute the energy using the PBE functional, and compare your result with the energy from the B3LYP functional. Absolute energies are typically not too important in DFT. The highest occupied molecular orbital (HOMO) can be visualized with theDensityPlo...