Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
Quantum chemistry calculations for metabolomics: Focus review
A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …
composition of complex biological and environmental samples. However, despite advances …
Fully automated quantum‐chemistry‐based computation of spin–spin‐coupled nuclear magnetic resonance spectra
We present a composite procedure for the quantum‐chemical computation of spin–spin‐
coupled 1H NMR spectra for general, flexible molecules in solution that is based on four …
coupled 1H NMR spectra for general, flexible molecules in solution that is based on four …
Extended benchmark set of main-group nuclear shielding constants and NMR chemical shifts and its use to evaluate modern DFT methods
CJ Schattenberg, M Kaupp - Journal of Chemical Theory and …, 2021 - ACS Publications
An extended theoretical benchmark set, NS372, for light main-group nuclear shieldings and
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …
NMR shifts has been constructed based on high-level GIAO-CCSD (T)/pcSseg-3//CCSD …
Assessing the accuracy of local hybrid density functional approximations for molecular response properties
A comprehensive overview of the performance of local hybrid functionals for molecular
properties like excited states, ionization potentials within the GW framework, polarizabilities …
properties like excited states, ionization potentials within the GW framework, polarizabilities …
Do double-hybrid exchange–correlation functionals provide accurate chemical shifts? A benchmark assessment for proton NMR
A benchmark density functional theory (DFT) study of 1H NMR chemical shifts for data sets
comprising 200 chemical shifts, including complex natural products, has been carried out to …
comprising 200 chemical shifts, including complex natural products, has been carried out to …
[HTML][HTML] Benchmarking quantum chemical methods: Are we heading in the right direction?
Theoreticians and experimentalists should work together more closely to establish reliable
rankings and benchmarks for quantum chemical methods. Comparison to carefully designed …
rankings and benchmarks for quantum chemical methods. Comparison to carefully designed …
General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT
An accurate prediction of NMR chemical shifts at affordable computational cost is very
important for different types of structural assignments in experimental studies. Density …
important for different types of structural assignments in experimental studies. Density …
[HTML][HTML] Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling
We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …
density functional framework, supporting meta-generalized gradient approximations such as …
IMPRESSION–prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy
W Gerrard, LA Bratholm, MJ Packer, AJ Mulholland… - Chemical …, 2020 - pubs.rsc.org
The IMPRESSION (Intelligent Machine PREdiction of Shift and Scalar information Of Nuclei)
machine learning system provides an efficient and accurate method for the prediction of …
machine learning system provides an efficient and accurate method for the prediction of …