Consorzio Interuniversitario per lo sviluppo dei Sistemi a Grande Interfase
Center for Colloid and Surface Science

PUBLICATIONS

Here you can find the updated list of all the publications of CSGI members and affilated staff. Please note that the only publications listed here are those published after the affilation of each member. If you are interested in the whole bibliography of CSGI members, including articles and books published before affilation to CSGI, please refer to academic research databases, such as Scopus, Web Of Science, Google Scholar, ect.

You can use the search bar below to filter the publication list.

2024

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

- Hait D. - Lahana D. - Fajen O.J. - Paz A.S.P. - Unzueta P.A. - Rana B. - Lu L. - Wang Y. - Kjønstad E.F. - Henrik Koch - Martínez T.J.
Journal of Chemical Physics

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

- Folkestad S.D. - Paul A.C. - Paul née Matveeva R. - Reinholdt P. - Coriani S. - Odelius M. - Henrik Koch
Journal of Chemical Theory and Computation

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

- Folkestad S.D. - Paul A.C. - Paul R. - Coriani S. - Odelius M. - Iannuzzi M. - Henrik Koch
Nature Communications

Time-Dependent Multilevel Density Functional Theory

- Tommaso Giovannini - Scavino M. - Henrik Koch
Journal of Chemical Theory and Computation

Collective Strong Coupling Modifies Aggregation and Solvation

- Castagnola M. - Haugland T.S. - Ronca E. - Henrik Koch - Schäfer C.
Journal of Physical Chemistry Letters

Core-ionization spectrum of liquid water

- Dey S. - Folkestad S.D. - Paul A.C. - Henrik Koch - Krylov A.I.
Physical Chemistry Chemical Physics

2023

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

- Folkestad S.D. - Paul A.C. - Ponzi A. - Grazioli C. - Coreno M. - de Simone M. - Henrik Koch - Coriani S.
Journal of Physical Chemistry A

Triplet Excited States with Multilevel Coupled Cluster Theory

- Folkestad S.D. - Henrik Koch
Journal of Chemical Theory and Computation

Coupled cluster cavity Born-Oppenheimer approximation for electronic strong coupling

- Angelico S. - Haugland T.S. - Ronca E. - Henrik Koch
The Journal of chemical physics

Molecular van der Waals Fluids in Cavity Quantum Electrodynamics

- Philbin J.P. - Haugland T.S. - Ghosh T.K. - Ronca E. - Chen M. - Narang P. - Henrik Koch
Journal of Physical Chemistry Letters

Coupled Cluster Simulation of Impulsive Stimulated X-ray Raman Scattering

- Balbi A. - Skeidsvoll A.S. - Henrik Koch
The journal of physical chemistry. A

Polaritonic response theory for exact and approximate wave functions

- Castagnola M. - Riso R.R. - Barlini A. - Ronca E. - Henrik Koch
Wiley Interdisciplinary Reviews: Computational Molecular Science

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

- Romanelli M. - Riso R.R. - Haugland T.S. - Ronca E. - Corni S. - Henrik Koch
Nano Letters

Entanglement coupled cluster theory: Exact spin-adaptation

- Folkestad S.D. - Sannes B.S. - Henrik Koch
Journal of Chemical Physics

2022

Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems

- Tommaso Giovannini - Marrazzini G. - Scavino M. - Henrik Koch - Chiara Cappelli
Journal of Chemical Theory and Computation

Linear response properties of solvated systems: a computational study

- Goletto L. - Gómez S. - Andersen J.H. - Henrik Koch - Tommaso Giovannini
Physical Chemistry Chemical Physics

Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3

- Paul A.C. - Folkestad S.D. - Myhre R.H. - Henrik Koch
Journal of Chemical Theory and Computation

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

- Folkestad S.D. - Matveeva R. - Høyvik I.M. - Henrik Koch
Journal of chemical theory and computation

Fragment Localized Molecular Orbitals

- Tommaso Giovannini - Henrik Koch
Journal of chemical theory and computation

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

- Schnack-Petersen A.K. - Henrik Koch - Coriani S. - Kjønstad E.F.
Journal of Chemical Physics

On the characteristic features of ionization in QED environments

- Riso R.R. - Haugland T.S. - Ronca E. - Henrik Koch
Journal of Chemical Physics

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

- Moitra T. - Paul A.C. - Decleva P. - Henrik Koch - Coriani S.
Physical Chemistry Chemical Physics

Molecular orbital theory in cavity QED environments

- Riso R.R. - Haugland T.S. - Ronca E. - Henrik Koch
Nature Communications

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

- Fedotov D.A. - Paul A.C. - Henrik Koch - Santoro F. - Coriani S. - Improta R.
Physical chemistry chemical physics : PCCP

2021

Linear-Scaling Implementation of Multilevel Hartree-Fock Theory

- Goletto L. - Kjønstad E.F. - Folkestad S.D. - Høyvik I.M. - Henrik Koch
Journal of Chemical Theory and Computation

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

- Hohenstein E.G. - Yu J.K. - Bannwarth C. - List N.H. - Paul A.C. - Folkestad S.D. - Henrik Koch - Martínez T.J.
Journal of Chemical Theory and Computation

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

- Matveeva R. - Falck Erichsen M. - Henrik Koch - Høyvik I.M.
Journal of Computational Chemistry

Transient resonant Auger-Meitner spectra of photoexcited thymine

- Wolf T.J.A. - Paul A.C. - Folkestad S.D. - Myhre R.H. - Cryan J.P. - Berrah N. - Bucksbaum P.H. - Coriani S. - Coslovich G. - Feifel R. - Martinez T.J. - Moeller S.P. - Mucke M. - Obaid R. - Plekan O. - Squibb R.J. - Henrik Koch - Gühr M.
Faraday Discussions

New and Efficient Implementation of CC3

- Paul A.C. - Myhre R.H. - Henrik Koch
Journal of Chemical Theory and Computation

Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics

- Kjønstad E.F. - Henrik Koch
Journal of Chemical Theory and Computation

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

- Folkestad S.D. - Kjønstad E.F. - Goletto L. - Henrik Koch
Journal of Chemical Theory and Computation

Multilevel Density Functional Theory

- Marrazzini G. - Tommaso Giovannini - Scavino M. - Franco Egidi - Chiara Cappelli - Henrik Koch
Journal of Chemical Theory and Computation

Intermolecular interactions in optical cavities: An ab initio QED study

- Haugland T.S. - Schäfer C. - Ronca E. - Rubio A. - Henrik Koch
Journal of Chemical Physics

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

- Fedotov D.A. - Paul A.C. - Posocco P. - Santoro F. - Garavelli M. - Henrik Koch - Coriani S. - Improta R.
Journal of Chemical Theory and Computation

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

- Gulania S. - Kjønstad E.F. - Stanton J.F. - Henrik Koch - Krylov A.I.
Journal of Chemical Physics

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

- Hutcheson A. - Paul A.C. - Myhre R.H. - Henrik Koch - Høyvik I.M.
Journal of Computational Chemistry

2020

Multilevel CC2 and CCSD Methods with Correlated Natural Transition Orbitals

- Folkestad S.D. - Henrik Koch
Journal of Chemical Theory and Computation

E T1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

- Folkestad S.D. - Kjønstad E.F. - Myhre R.H. - Andersen J.H. - Balbi A. - Coriani S. - Tommaso Giovannini - Goletto L. - Haugland T.S. - Hutcheson A. - Høyvik I.M. - Moitra T. - Paul A.C. - Scavino M. - Skeidsvoll A.S. - Tveten S.H. - Henrik Koch
Journal of Chemical Physics

Accurate Description of Photoionization Dynamical Parameters

- Moitra T. - Ponzi A. - Henrik Koch - Coriani S. - Decleva P.
Journal of Physical Chemistry Letters

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

- Haugland T.S. - Ronca E. - Kjønstad E.F. - Rubio A. - Henrik Koch
Physical Review X