List of works - Leon Freitag

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

scientific article published in May 2014

Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method

scientific article published on 20 November 2019

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

scientific article published on 8 August 2017

Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes.

scientific article published on 29 March 2018

Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes

scientific article published on 05 June 2019

Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

scientific article published on May 2015

Dynamic theory of liquid junction potentials.

scientific article published in January 2010

Mechanism elucidation of the cis-trans isomerization of an azole ruthenium-nitrosyl complex and its osmium counterpart

scientific article published on 15 May 2013

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group ⬇️

scientific article published on 17 January 2017

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

scientific article published on 13 March 2015

Peripheral ligands as electron storage reservoirs and their role in enhancement of photocatalytic hydrogen generation

scientific article published in July 2016

Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy

scientific article published on 27 July 2018

Simplified State Interaction for Matrix Product State Wave Functions

scientific article published on 03 December 2021

Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects

article

Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex

scientific article published on 21 April 2014

List of works by Leon Freitag