Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet

Preface to Special Issue of ChemSusChem on Interfacing Experiment and Theory in the Development of Energy Storage and Devices.

ChemSusChem·2018

Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems.

The Journal of chemical physics·2016

Impact of Selected LiPF6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells.

ACS applied materials & interfaces·2016

Developing adaptive QM/MM computer simulations for electrochemistry.

Journal of computational chemistry·2016

Alternative Single-Solvent Electrolytes Based on Cyanoesters for Safer Lithium-Ion Batteries.

ChemSusChem·2016

Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.

International journal of molecular sciences·2016

Engineering Rapid Payload Release Rate in 1,6-Elimination Processes of Self-Immolative Linkers.

Angewandte Chemie (International ed. in English)·2026

Interweaving Two-Dimensional Co-Corrole-Based Covalent Organic Framework for Significantly Improved Electrocatalytic Oxygen Reduction Reaction.

Angewandte Chemie (International ed. in English)·2026

Suppressing Ru Deactivation Through Lattice Hydrogen and Hydroxyl Adsorption Engineering for High-Performing Alkaline Fuel Cells.

Angewandte Chemie (International ed. in English)·2026

Meta-Selective C─H Monofluoroalkylation of Pyridines With Difluoroalkyl Radicals.

Angewandte Chemie (International ed. in English)·2026

Facile Synthesis of a Bis-α-aryl-Substituted Pyclen-Based Heptadentate Lanthanide Chelator for Ultra-Robust and High-Contrast MRI Agents and for Radiopharmaceuticals.

Angewandte Chemie (International ed. in English)·2026

Spin Polarized Chiral Co3O4 Boosts High-Pressure CO2 Electroreduction to Ethanol With 90% Selectivity.

Angewandte Chemie (International ed. in English)·2026

An auto-initializing algorithm to determine electronic ground states from random Slater determinants.

Nature communications·2026

Dipole moment of the YbOH molecule.

The Journal of chemical physics·2026

Generalized vibrational perturbation theory in curvilinear internal coordinates: Theory and applications.

The Journal of chemical physics·2026

Real-space vs interelectronic exchange mixing for the prediction of low-lying Rydberg excitations within time-dependent density functional theory.

The Journal of chemical physics·2026

Simple algorithm for evaluating SU(2) non-abelian geometric phase in the vicinity of molecular conical intersection of odd electron number.

The Journal of chemical physics·2026

Multistate-Averaged Kohn-Sham ΔSCF Method for Excitation Energies, Transition Properties, and Absorption Spectra and Its Relation to Ensemble Density Functional Theory.

Journal of chemical theory and computation·2026

Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet

Related Experiment Videos

Related Concept Videos

Preface to Special Issue of ChemSusChem on Interfacing Experiment and Theory in the Development of Energy Storage and Devices.

Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems.

Impact of Selected LiPF6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells.

Developing adaptive QM/MM computer simulations for electrochemistry.

Alternative Single-Solvent Electrolytes Based on Cyanoesters for Safer Lithium-Ion Batteries.

Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.

Engineering Rapid Payload Release Rate in 1,6-Elimination Processes of Self-Immolative Linkers.

Interweaving Two-Dimensional Co-Corrole-Based Covalent Organic Framework for Significantly Improved Electrocatalytic Oxygen Reduction Reaction.

Suppressing Ru Deactivation Through Lattice Hydrogen and Hydroxyl Adsorption Engineering for High-Performing Alkaline Fuel Cells.

Meta-Selective C─H Monofluoroalkylation of Pyridines With Difluoroalkyl Radicals.

Facile Synthesis of a Bis-α-aryl-Substituted Pyclen-Based Heptadentate Lanthanide Chelator for Ultra-Robust and High-Contrast MRI Agents and for Radiopharmaceuticals.

Spin Polarized Chiral Co3O4 Boosts High-Pressure CO2 Electroreduction to Ethanol With 90% Selectivity.

An auto-initializing algorithm to determine electronic ground states from random Slater determinants.

Dipole moment of the YbOH molecule.

Generalized vibrational perturbation theory in curvilinear internal coordinates: Theory and applications.

Real-space vs interelectronic exchange mixing for the prediction of low-lying Rydberg excitations within time-dependent density functional theory.

Simple algorithm for evaluating SU(2) non-abelian geometric phase in the vicinity of molecular conical intersection of odd electron number.

Multistate-Averaged Kohn-Sham ΔSCF Method for Excitation Energies, Transition Properties, and Absorption Spectra and Its Relation to Ensemble Density Functional Theory.

Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet

Related Experiment Videos

Abstract:

Related Concept Videos

Related Articles