The thermodynamic properties of molecules are of fundamental interest in physics,
chemistry, and biology. This Account deals with the developments that we have made in the …

This chapter discusses different types of basis sets for electronic structure calculations with
the main focus on Gaussian type basis sets for molecular calculations. After a brief overview …

A new hybrid density functional, APF, is introduced, which avoids the spurious long-range
attractive or repulsive interactions that are found in most density functional theory (DFT) …

We present a number of near-exact, nonrelativistic, Born− Oppenheimer reference data sets
for the parametrization of more approximate methods (such as DFT functionals). The data …

In an attempt to improve on our earlier W3 theory [AD Boese et al, J. Chem. Phys. 120, 4129
(2004)] we consider such refinements as more accurate estimates for the contribution of …

The G3/99 test set [LA Curtiss, K. Raghavachari, PC Redfern, and JA Pople, J. Chem. Phys.
112, 7374 (2000)] of thermochemical data for validation of quantum chemical methods is …

Unrestricted coupled cluster spin contamination corrected [UCCSD (T)] and unrestricted
Brueckner doubles [UBD (T)] variations of the Weizmann-1 theory (W1), denoted as W1U …

A diversity-oriented approach for the generation of thermochemical benchmark sets is
presented. Test sets consisting of randomly generated “artificial molecules”(AMs) are …

Quantum chemical methods for the calculation of molecular properties to chemical accuracy
are reviewed. We begin by reviewing wave‐function based electronic structure theory, with …

Aromatic hydrocarbon fuels, such as toluene, are important components in real jet fuels. In
this work, reactive molecular dynamics (MD) simulations employing the ReaxFF reactive …