Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …
predictions for molecular systems of medium and large size. Jaguar focuses on …
Strongly constrained and appropriately normed semilocal density functional
The ground-state energy, electron density, and related properties of ordinary matter can be
computed efficiently when the exchange-correlation energy as a functional of the density is …
computed efficiently when the exchange-correlation energy as a functional of the density is …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
Intermolecular interaction characteristics of the all-carboatomic ring, cyclo [18] carbon: Focusing on molecular adsorption and stacking
Z Liu, T Lu, Q Chen - Carbon, 2021 - Elsevier
Recently, an intriguing all-carboatomic ring, cyclo [18] carbon, was observed in the
condensed phase for the first time, and it quickly attracted widespread attention. In this …
condensed phase for the first time, and it quickly attracted widespread attention. In this …
A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems …
We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites
Exploration of efficient water oxidation catalysts (WOCs) is the primary challenge in
conversion of renewable energy into fuels. Here we report a molecularly well-defined …
conversion of renewable energy into fuels. Here we report a molecularly well-defined …
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent …
Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …
correlation functional can predict all chemical properties with chemical accuracy. Here we …
Beyond DP4: An improved probability for the stereochemical assignment of isomeric compounds using quantum chemical calculations of NMR shifts
The DP4 probability is one of the most sophisticated and popular approaches for the
stereochemical assignment of organic molecules using GIAO NMR chemical shift …
stereochemical assignment of organic molecules using GIAO NMR chemical shift …