List of works - Tadeusz Andruniów

Assessing the Accuracy of Various Ab Initio Methods for Geometries and Excitation Energies of Retinal Chromophore Minimal Model by Comparison with CASPT3 Results.

scientific article published on 6 April 2016

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

scientific article published on 13 November 2015

Assessment of Functionals for TDDFT Calculations of One- and Two-Photon Absorption Properties of Neutral and Anionic Fluorescent Proteins Chromophores

scientific article published on 28 November 2018

DFT analysis of co-alkyl and co-adenosyl vibrational modes in B12-cofactors.

scientific article published on July 2006

Effects of the Protein Environment on the Spectral Properties of Tryptophan Radicals in Pseudomonas aeruginosa Azurin

scientific article published in 2013

Electronic and Structural Properties of Low-lying Excited States of Vitamin B12

scientific article published on 17 November 2011

Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods

scientific article published on 24 February 2011

Erratum to “Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods”

scientific article published on 9 October 2014

Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2.

scientific article published on 17 May 2017

Geometries and Vertical Excitation Energies in Retinal Analogues Resolved at the CASPT2 Level of Theory: Critical Assessment of the Performance of CASSCF, CC2, and DFT Methods.

scientific article published on 29 October 2013

How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations

scientific article published on November 2009

Impacts of retinal polyene (de)methylation on the photoisomerization mechanism and photon energy storage of rhodopsin

scientific article published in 2015

Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog

scientific article

Initial excited-state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculations

scientific article published on 4 May 2018

Is the choice of a standard zeroth-order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?

scientific article published on 10 April 2018

Mechanism of Co–C Bond Photolysis in the Base-On Form of Methylcobalamin

scientific article published on 4 December 2014

Mechanism of the Initial Conformational Transition of a Photomodulable Peptide

scientific article published on 01 September 2005

Mechanism of the S1 excited state internal conversion in vitamin B12

scientific article published in 2014

Photodissociation of Co-C bond in methyl- and ethylcobalamin: an insight from TD-DFT calculations.

scientific article published in May 2009

Photolysis of Methylcobalamin: Identification of the Relevant Excited States Involved in Co−C Bond Scission

scientific article published in March 2007

Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

scientific article published in August 2005

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

scholarly article by Flavio Lumento et al published 8 January 2007 in Angewandte Chemie International Edition

Recognition of the True and False Resonance Raman Optical Activity

scientific article published on 20 September 2021

Removing artifacts in polarizable embedding calculations of one- and two-photon absorption spectra of fluorescent proteins

scientific article published on 01 December 2020

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level