TURBOMOLE: Today and tomorrow
TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …
materials science simulations of molecules, clusters, extended systems, and periodic solids …
First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view
First-principles calculations of NMR parameters in solids (including the chemical shift, the
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
quadrupolar interaction for nuclei with spin quantum number I> 1/2, and the indirect J …
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 …
Segmented contracted basis sets optimized for nuclear magnetic shielding
A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …
Catalytic asymmetric dearomative [2+ 2] photocycloaddition/ring-expansion sequence of indoles with diversified alkenes
L Hou, L Yang, G Yang, Z Luo, W ** novel strategies for catalytic asymmetric dearomatization (CADA) reactions is
highly valuable. Visible light-mediated photocatalysis is demonstrated to be a powerful tool …
highly valuable. Visible light-mediated photocatalysis is demonstrated to be a powerful tool …
Gaussian basis sets for molecular applications
The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …
quality of the results, especially for correlated ab initio methods. This article provides an …
Basis set convergence of nuclear magnetic shielding constants calculated by density functional methods
The previously proposed polarization consistent basis sets, optimized for density functional
calculations, are evaluated for calculating nuclear magnetic shielding constants. It is shown …
calculations, are evaluated for calculating nuclear magnetic shielding constants. It is shown …
Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules
The performance of 250 different computational protocols (combinations of density
functionals, basis sets and methods) was assessed on a set of 165 well-established …
functionals, basis sets and methods) was assessed on a set of 165 well-established …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory
A seminumerical algorithm capable of performing large-scale (time-dependent) density
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …