Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
Safe electrolyte for long-cycling alkali-ion batteries
Safety is essential to battery sustainability, particularly considering that flammable organic
molecules still dominate the electrolyte formulation. For a single electrolyte chemistry …
molecules still dominate the electrolyte formulation. For a single electrolyte chemistry …
Robust atomistic modeling of materials, organometallic, and biochemical systems
S Spicher, S Grimme - Angewandte Chemie International …, 2020 - Wiley Online Library
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …
organic frameworks or biological macromolecules involve complex architectures and a large …
A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems …
S Grimme, C Bannwarth… - Journal of chemical theory …, 2017 - ACS Publications
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 …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Nonfluorinated antisolvents for ultrastable potassium-ion batteries
A robust interface between the electrode and electrolyte is essential for the long-term
cyclability of potassium-ion batteries (PIBs). An effective strategy for achieving this objective …
cyclability of potassium-ion batteries (PIBs). An effective strategy for achieving this objective …
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 …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert… - Molecular …, 2015 - Taylor & Francis
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 …