Dávid Mester

Uncovering temperature-dependent exciton-polariton relaxation mechanisms in hybrid organic-inorganic perovskites

Exploiting chemistry and molecular systems for quantum information science

A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory

The ORCA quantum chemistry program package

Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods

A near-linear scaling equation of motion coupled cluster method for ionized states

Software update: The ORCA program system—Version 5.0

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies

An uracil-linked hydroxyflavone probe for the recognition of ATP

A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States

Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach

Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States

The MRCC program system: Accurate quantum chemistry from water to proteins