Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories

Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations

(2023) Fabijan Pavošević et al.   Nature Communications

Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

(2022) Marcus D. Liebenthal et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

(2022) Junjie Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians

(2022) Jonathan McTague et al.   JOURNAL OF CHEMICAL PHYSICS

Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

(2022) Marta L. Vidal et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity-Modulated Proton Transfer Reactions

(2022) Fabijan Pavošević et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Wavefunction embedding for molecular polaritons

(2022) Fabijan Pavosevic et al.   JOURNAL OF CHEMICAL PHYSICS

On the characteristic features of ionization in QED environments

(2022) Rosario R. Riso et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems Based on the Fluctuation-Dissipation Theorem

(2022) Johannes Flick   PHYSICAL REVIEW LETTERS

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

(2022) Justin Malave et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced Diastereocontrol via Strong Light–Matter Interactions in an Optical Cavity

(2022) Nam Vu et al.   Journal of Physical Chemistry A

Light–matter interaction of a molecule in a dissipative cavity from first principles

(2021) Derek S. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

(2021) A. Eugene DePrince   JOURNAL OF CHEMICAL PHYSICS

Intermolecular interactions in optical cavities: An ab initio QED study

(2021) Tor S. Haugland et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

(2021) Junjie Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Polaritonic Unitary Coupled Cluster for Quantum Computations

(2021) Fabijan Pavošević et al.   Journal of Physical Chemistry Letters

p†q: a tool for prototyping many-body methods for quantum chemistry

(2021) Nicholas C. Rubin et al.   MOLECULAR PHYSICS

Stochastic Variational Approach to Small Atoms and Molecules Coupled to Quantum Field Modes in Cavity QED

(2021) Alexander Ahrens et al.   PHYSICAL REVIEW LETTERS

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling

(2021) Christian Schäfer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

(2020) Nicolas Tancogne-Dejean et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4 1.4: Open-source software for high-throughput quantum chemistry

(2020) Daniel G. A. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

(2020) Johannes Flick et al.   JOURNAL OF CHEMICAL PHYSICS

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

(2020) Dominik Sidler et al.   Journal of Physical Chemistry Letters

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

(2020) Tor S. Haugland et al.   Physical Review X

Tilting a ground-state reactivity landscape by vibrational strong coupling

(2019) A. Thomas et al.   SCIENCE

Plasmonic Nanocavities Enable Self-Induced Electrostatic Catalysis

(2019) Clàudia Climent et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cavity Catalysis by Cooperative Vibrational Strong Coupling of Reactant and Solvent Molecules

(2019) Jyoti Lather et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Resonant catalysis of thermally activated chemical reactions with vibrational polaritons

(2019) Jorge A. Campos-Gonzalez-Angulo et al.   Nature Communications

Light–Matter Response in Nonrelativistic Quantum Electrodynamics

(2019) Johannes Flick et al.   ACS Photonics

Inverting singlet and triplet excited states using strong light-matter coupling

(2019) Elad Eizner et al.   Science Advances

Polariton chemistry: controlling molecular dynamics with optical cavities

(2018) Raphael F. Ribeiro et al.   Chemical Science

Selective manipulation of electronically excited states through strong light–matter interactions

(2018) Kati Stranius et al.   Nature Communications

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

(2018) Johannes Flick et al.   ACS Photonics

Suppression of photo-oxidation of organic chromophores by strong coupling to plasmonic nanoantennas

(2018) Battulga Munkhbat et al.   Science Advances

From a quantum-electrodynamical light–matter description to novel spectroscopies

(2018) Michael Ruggenthaler et al.   Nature Reviews Chemistry

Manipulating azobenzene photoisomerization through strong light–molecule coupling

(2018) J. Fregoni et al.   Nature Communications

Exact functionals for correlated electron–photon systems

(2017) Tanja Dimitrov et al.   NEW JOURNAL OF PHYSICS

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

(2017) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hybrid Light–Matter States in a Molecular and Material Science Perspective

(2016) Thomas W. Ebbesen   ACCOUNTS OF CHEMICAL RESEARCH

Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field

(2016) Anoop Thomas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab initiomultiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections

(2015) Jaehee Kim et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

(2015) Camilla Pellegrini et al.   PHYSICAL REVIEW LETTERS

Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

(2015) Johannes Flick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

(2014) Michael Ruggenthaler et al.   PHYSICAL REVIEW A

Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons

(2013) I. V. Tokatly   PHYSICAL REVIEW LETTERS

Modifying Chemical Landscapes by Coupling to Vacuum Fields

(2012) James A. Hutchison et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum information at the interface of light with atomic ensembles and micromechanical oscillators

(2011) Christine A. Muschik et al.   Quantum Information Processing

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE