Diptarka Hait

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

Expansive discovery of chemically diverse structured macrocyclic oligoamides

Die Chemie verformbarer poröser Kristalle – Strukturdynamik und Gasadsorptionseigenschaften

Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Pushing the frontiers of density functionals by solving the fractional electron problem

UiO-66 metal organic frameworks with high contents of flexible adipic acid co-linkers

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

Synthetic methods in transition metal nitrosyl chemistry

A Brief History of OLEDs—Emitter Development and Industry Milestones

Eine neue Dimension von Koordinationspolymeren und Metall‐organischen Gerüsten: hin zu funktionellen Gläsern und Flüssigkeiten

Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations

An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices

Recent advances in organic thermally activated delayed fluorescence materials

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

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

A New Dimension for Coordination Polymers and Metal–Organic Frameworks: Towards Functional Glasses and Liquids

Software update: The ORCA program system—Version 5.0

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

Chemical Redox Agents for Organometallic Chemistry

Recent Advances in Solid‐State Lighting Devices Using Transition Metal Complexes Exhibiting Thermally Activated Delayed Fluorescent Emission Mechanism

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

Chloronitrosyl complexes of rhenium

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