Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors
S Maier, EM Collins… - The Journal of Physical …, 2023 - ACS Publications
While accurate wave function theories like CCSD (T) are capable of modeling molecular
chemical processes, the associated steep computational scaling renders them intractable for …
chemical processes, the associated steep computational scaling renders them intractable for …
BF bonding and reactivity analysis of mono-and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): A computational study
IN Klyukin, YS Vlasova, AS Novikov, AP Zhdanov… - Polyhedron, 2022 - Elsevier
A theoretical study of the mono-and perfluoro-substituted derivatives of closo-borate anions
with the general form [B n H n-1 F] 2–and [B n F n] 2–, n= 6, 10, 12, was carried out. The …
with the general form [B n H n-1 F] 2–and [B n F n] 2–, n= 6, 10, 12, was carried out. The …
[图书][B] Developments in Auxiliary Field Quantum Monte Carlo for Molecules
JL Weber - 2023 - search.proquest.com
This thesis presents a compilation of recent work on benchmarking, applying, and
developing Auxiliary Field Quantum Monte Carlo (AFQMC) for use in ab initio simulations of …
developing Auxiliary Field Quantum Monte Carlo (AFQMC) for use in ab initio simulations of …
Synthesis, Structural investigations and Properties of a few Transition Metal Supramolecular Coordination Solids involving N-and O-Donor Ligands
SM Nashre-ul-Islam - 2020 - mangaldaicollege.digitallibrary.co.in
The design, synthesis and supramolecular assemblies in coordination compounds have
received much emphasis in the field of crystal engineering due to their potential applications …
received much emphasis in the field of crystal engineering due to their potential applications …