Reduced Scaling Correlated Natural Transition Orbitals for Multilevel Coupled Cluster Calculations

Analytical Evaluation of Ground State Gradients in Quantum Electrodynamics Coupled Cluster Theory

Toward Polaritonic Molecular Orbitals for Large Molecular Systems

Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity

Strong coupling electron-photon dynamics: A real-time investigation of energy redistribution in molecular polaritons

Strong Coupling to Circularly Polarized Photons: Toward Cavity-Induced Enantioselectivity

Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

Time-Dependent Multilevel Density Functional Theory

Collective Strong Coupling Modifies Aggregation and Solvation

Core-ionization spectrum of liquid water

Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy

Triplet Excited States with Multilevel Coupled Cluster Theory

Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling

Molecular van der Waals Fluids in Cavity Quantum Electrodynamics

Comparing real-time coupled-cluster methods through simulation of collective Rabi oscillations

Coupled Cluster Simulation of Impulsive Stimulated X-ray Raman Scattering

Polaritonic response theory for exact and approximate wave functions

Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

Effective Single-Mode Methodology for Strongly Coupled Multimode Molecular-Plasmon Nanosystems

Entanglement coupled cluster theory: Exact spin-adaptation

Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

Linear response properties of solvated systems: a computational study

Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3

Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals

Fragment Localized Molecular Orbitals

Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

On the characteristic features of ionization in QED environments

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Molecular orbital theory in cavity QED environments

Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory

Linear-Scaling Implementation of Multilevel Hartree-Fock Theory

Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory

The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)

Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory

Transient resonant Auger-Meitner spectra of photoexcited thymine

New and Efficient Implementation of CC3

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems

Multilevel Density Functional Theory

Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions

Intermolecular interactions in optical cavities: An ab initio QED study

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models