Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory

(2020) Juan Camilo Zapata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities

(2020) Robin Grotjahn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Glycerol-Derived Solvents: Synthesis and Properties of Symmetric Glyceryl Diethers

(2019) Alejandro Leal-Duaso et al.   ACS Sustainable Chemistry & Engineering

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

(2019) Yang Yang et al.   Scientific Data

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

(2018) Diptarka Hait et al.   Journal of Chemical Theory and Computation

Simplified DFT methods for consistent structures and energies of large systems

(2018) Eike Caldeweyher et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Glycerol as a source of designer solvents: physicochemical properties of low melting mixtures containing glycerol ethers and ammonium salts

(2017) Alejandro Leal-Duaso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

(2017) Pragya Verma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

(2016) Anders S. Christensen et al.   CHEMICAL REVIEWS

1,2,3-Trimethoxypropane: A Glycerol-Derived Physical Solvent for CO2 Absorption

(2016) Brian S. Flowers et al.   ACS Sustainable Chemistry & Engineering

Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities

(2015) Anagha S. Karne et al.   CHEMICAL PHYSICS LETTERS

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities

(2014) A. Leif Hickey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiempirical quantum-chemical methods

(2013) Walter Thiel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Searching for green solvents

(2011) Philip G. Jessop   GREEN CHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY