Benchmark calculations of interaction energies in noncovalent complexes and their applications
J Rezac, P Hobza - Chemical reviews, 2016 - ACS Publications
Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …
for quantifying the accuracy of computational methods used in this field, as well as for the …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
MK Kesharwani, B Brauer… - The Journal of Physical …, 2015 - ACS Publications
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
Discovering chemistry with an ab initio nanoreactor
Chemical understanding is driven by the experimental discovery of new compounds and
reactivity, and is supported by theory and computation that provide detailed physical insight …
reactivity, and is supported by theory and computation that provide detailed physical insight …
From theoretical reaction dynamics to chemical modeling of combustion
SJ Klippenstein - Proceedings of the Combustion Institute, 2017 - Elsevier
The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies and …
through thousands of reactions. Recent advances in theoretical methodologies and …
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …
via discussions of the most important effects incorporated into a selection of high-accuracy …
A computational chemist's guide to accurate thermochemistry for organic molecules
A Karton - Wiley Interdisciplinary Reviews: Computational …, 2016 - Wiley Online Library
Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …
Accurate composite and fragment-based quantum chemical models for large molecules
K Raghavachari, A Saha - Chemical reviews, 2015 - ACS Publications
The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
We show that the purely first-principles Weizmann-4 (W4) computational thermochemistry
method developed in our group can reproduce available Active Thermochemical Tables …
method developed in our group can reproduce available Active Thermochemical Tables …