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Wroclaw University of Science and Technology: Wroclaw, Dolnoslaskie, PL

2005-02 to present (Chemistry)
Employment
Source: Self-asserted source
Tadeusz Andruniów

Works (50 of 61)

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Tuning Two-Photon Absorption in Rhodopsin Chromophore via Backbone Modification: The Story Told by CC2 and TD-DFT

Journal of Chemical Theory and Computation
2024-09-13 | Journal article | Author
DOI: 10.1021/acs.jctc.4c00675
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Contributors: Saruti Sirimatayanant; Tadeusz Andruniów
Source: Self-asserted source
Tadeusz Andruniów

Revealing the Effect of Stereocontrol on Intermolecular Interactions between Abiotic, Sequence-Defined Polyurethanes and a Ligand

ACS Biomaterials Science & Engineering
2024-05-28 | Journal article | Author
DOI: 10.1021/acsbiomaterials.4c00456
Part of ISSN: 2373-9878
Part of ISSN: 2373-9878
Contributors: Maksymilian Szatko; Weronika Forysiak-Płoszka; Sara Kozub; Tadeusz Andruniów; Roza Szweda
Source: Self-asserted source
Tadeusz Andruniów

Experimental Assessment of the Electronic and Geometrical Structure of a Near-Infrared Absorbing and Highly Fluorescent Microbial Rhodopsin

The Journal of Physical Chemistry Letters
2023-10-19 | Journal article | Author
DOI: 10.1021/acs.jpclett.3c02167
Part of ISSN: 1948-7185
Part of ISSN: 1948-7185
Contributors: Matthias Broser; Tadeusz Andruniów; Anastasia Kraskov; Riccardo Palombo; Sagie Katz; Miroslav Kloz; Jakub Dostál; César Bernardo; John Kennis; Peter Hegemann et al.
Source: Self-asserted source
Tadeusz Andruniów

Revealing the effect of stereocontrol on intermolecular interactions between abiotic, sequence-defined macromolecules and a ligand

2023-03-29 | Preprint
DOI: 10.26434/chemrxiv-2023-14rzc
Contributors: Maksymilian Szatko; Weronika Forysiak; Sara Kozub; Tadeusz Andruniów; Roza Szweda
Source: Self-asserted source
Tadeusz Andruniów

Benchmarking two-photon absorption strengths of rhodopsin chromophore models with CC3 and CCSD methodologies: An assessment of popular density functional approximations

The Journal of Chemical Physics
2023-03-07 | Journal article | Author
DOI: 10.1063/5.0135594
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Saruti Sirimatayanant; Tadeusz Andruniów
Source: Self-asserted source
Tadeusz Andruniów

Quantum chemistry study of the multiphoton absorption in enhanced green fluorescent protein at the single amino acid residue level

ChemPhysChem
2022-09 | Journal article
DOI: 10.1002/cphc.202200335
Part of ISSN: 1439-4235
Part of ISSN: 1439-7641
Contributors: Tadeusz Andruniów
Source: Self-asserted source
Tadeusz Andruniów

Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency

Nature Chemistry
2022-03-03 | Journal article
DOI: 10.1038/s41557-022-00892-6
Part of ISSN: 1755-4330
Part of ISSN: 1755-4349
Source: Self-asserted source
Tadeusz Andruniów

The Role of Hydrogen Bonds and Electrostatic Interactions in Enhancing Two‐Photon Absorption in Green and Yellow Fluorescent Proteins

ChemPhysChem
2022-02-28 | Journal article
DOI: 10.1002/cphc.202200003
Part of ISSN: 1439-4235
Part of ISSN: 1439-7641
Source: Self-asserted source
Tadeusz Andruniów

Recognition of the true and false resonance Raman optical activity

Angewandte Chemie International Edition
2021-07-02 | Journal article
DOI: 10.1002/anie.202107600
Part of ISSN: 1433-7851
Part of ISSN: 1521-3773
Source: Self-asserted source
Tadeusz Andruniów

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

Journal of Chemical Physics
2020-12-07 | Journal article
DOI: 10.1063/5.0023434
Source: Self-asserted source
Tadeusz Andruniów

QM/MM Studies of Light-responsive Biological Systems

2020-11 | Edited book
DOI: 10.1007/978-3-030-57721-6
Source: Self-asserted source
Tadeusz Andruniów

What is the Optimal Size of the Quantum Region in Embedding Calculations of Two-Photon Absorption Spectra of Fluorescent Proteins?

Journal of Chemical Theory and Computation
2020-08-29 | Journal article
DOI: https://doi.org/10.1021/acs.jctc.0c00602
Source: Self-asserted source
Tadeusz Andruniów

Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study

Antioxidants
2020-05-27 | Journal article
DOI: 10.3390/antiox9060461
Part of ISSN: 2076-3921
Source: Self-asserted source
Tadeusz Andruniów

Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory

2019 | Book chapter
DOI: 10.1007/978-3-030-11714-6_8
Part of ISSN: 0171-2004
Part of ISSN: 1865-0325
Source: Self-asserted source
Tadeusz Andruniów

Illuminating the origins of two‐photon absorption properties in fluorescent protein chromophores

International Journal of Quantum Chemistry
2019-10-24 | Journal article
DOI: 10.1002/qua.26086
Part of ISSN: 0020-7608
Part of ISSN: 1097-461X
Source: Self-asserted source
Tadeusz Andruniów

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

Journal of Computational Chemistry
2018 | Journal article
DOI: 10.1002/jcc.25346
EID:

2-s2.0-85046345591
Contributors: Grabarek, D.; Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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?

Journal of Computational Chemistry
2018 | Journal article
DOI: 10.1002/jcc.25217
EID:

2-s2.0-85045108982
Contributors: Wolański, Ł.; Grabarek, D.; Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Journal of Chemical Theory and Computation
2018-11-29 | Journal article
DOI: DOI: 10.1021/acs.jctc.8b00769
Source: Self-asserted source
Tadeusz Andruniów

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

Journal of Computational Chemistry
2017-05 | Journal article
DOI: 10.1002/jcc.24821
Part of ISSN: 0192-8651
Contributors: Borys Szefczyk; Dawid Grabarek; Elżbieta Walczak; Tadeusz Andruniów
Source: Self-asserted source
Tadeusz Andruniów via Crossref Metadata Search

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

Journal of Chemical Theory and Computation
2016 | Journal article
DOI: 10.1021/acs.jctc.6b00108
EID:

2-s2.0-84969704635
Contributors: Grabarek, D.; Walczak, E.; Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

The role of spin-orbit coupling in the photolysis of methylcobalamin

Journal of Chemical Physics
2016 | Journal article
DOI: 10.1063/1.4943184
EID:

2-s2.0-84962463408
Contributors: Andruniów, T.; Lodowski, P.; Garabato, B.D.; Jaworska, M.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Journal of Chemical Theory and Computation
2015 | Journal article
DOI: 10.1021/acs.jctc.5b00022
EID:

2-s2.0-84949671523
Contributors: Tuna, D.; Lefrancois, D.; Wolański, L.; Gozem, S.; Schapiro, I.; Andruniów, T.; Dreuw, A.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Physical Chemistry Chemical Physics
2015 | Journal article
DOI: 10.1039/c5cp01939g
EID:

2-s2.0-84933060373
Contributors: Walczak, E.; Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Erratum: 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 (Journal of Chemical Theory and Computation (2013) 9 (4915-4927) DOI: 10.1021/ct400423u)

Journal of Chemical Theory and Computation
2014 | Journal article
DOI: 10.1021/ct500861z
EID:

2-s2.0-84909979772
Contributors: Walczak, E.; Szefczyk, B.; Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Journal of Physical Chemistry B
2014 | Journal article
DOI: 10.1021/jp508060z
EID:

2-s2.0-84908134210
Contributors: Schapiro, I.; Fusi, S.; Olivucci, M.; Andruniów, T.; Sasidharanpillai, S.; Loppnow, G.R.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Mechanism of Co-C bond photolysis in the base-on form of methylcobalamin

Journal of Physical Chemistry A
2014 | Journal article
DOI: 10.1021/jp508513p
EID:

2-s2.0-84918810246
Contributors: Lodowski, P.; Jaworska, M.; Andruniów, T.; Garabato, B.D.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Mechanism of the S<inf>1</inf>excited state internal conversion in vitamin B<inf>12</inf>

Physical Chemistry Chemical Physics
2014 | Journal article
DOI: 10.1039/c4cp02465f
EID:

2-s2.0-84906220652
Contributors: Lodowski, P.; Jaworska, M.; Andruniów, T.; Garabato, B.D.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Effects of the protein environment on the spectral properties of tryptophan radicals in Pseudomonas aeruginosa azurin

Journal of the American Chemical Society
2013 | Journal article
DOI: 10.1021/ja400464n
EID:

2-s2.0-84875746568
Contributors: Bernini, C.; Andruniów, T.; Olivucci, M.; Pogni, R.; Basosi, R.; Sinicropi, A.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Journal of Chemical Theory and Computation
2013 | Journal article
DOI: 10.1021/ct400423u
EID:

2-s2.0-84887852876
Contributors: Walczak, E.; Szefczyk, B.; Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Electronic and structural properties of low-lying excited states of vitamin B<inf>12</inf>

Journal of Physical Chemistry B
2011 | Journal article
DOI: 10.1021/jp200911y
EID:

2-s2.0-80855134390
Contributors: Lodowski, P.; Jaworska, M.; Kornobis, K.; Andruniów, T.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Electronically excited states of vitamin B<inf>12</inf>: Benchmark calculations including time-dependent density functional theory and correlated ab initio methods

Journal of Physical Chemistry A
2011 | Journal article
DOI: 10.1021/jp110914y
EID:

2-s2.0-79951836039
Contributors: Kornobis, K.; Kumar, N.; Wong, B.M.; Lodowski, P.; Jaworska, M.; Andruniów, T.; Ruud, K.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Computational photobiology and beyond

Australian Journal of Chemistry
2010 | Journal article
DOI: 10.1071/CH09563
EID:

2-s2.0-77950225543
Contributors: Schapiro, I.; Ryazantsev, M.N.; Ding, W.J.; Huntress, M.M.; Melaccio, F.; Andruniow, T.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Structural parameters of Zoanthus yellow fluorescent protein chromophore from molecular dynamics in gas phase and condensed phase

2010-06-08 | Conference abstract
DOI: 10.1111/j.1742-4658.2010.07680.x
Source: Self-asserted source
Tadeusz Andruniów

How does the relocation of internal water affect resonance raman spectra of rhodopsin? an insight from casscf/amber calculations

Journal of Chemical Theory and Computation
2009 | Journal article
DOI: 10.1021/ct900071c
EID:

2-s2.0-73949153397
Contributors: Andruniów, T.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Photodissociation of Co-C bond in methyl- and ethylcobalamin: An insight from td-dft calculations

Journal of Physical Chemistry B
2009 | Journal article
DOI: 10.1021/jp810223h
EID:

2-s2.0-67650087807
Contributors: Lodowski, P.; Jaworska, M.; Andruniów, T.; Kumar, M.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B<inf>12</inf>

Journal of Chemical Physics
2009 | Journal article
DOI: 10.1063/1.3190326
EID:

2-s2.0-70349269343
Contributors: Andruniów, T.; Jaworska, M.; Lodowski, P.; Zgierski, M.Z.; Dreos, R.; Randaccio, L.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates

Journal of Molecular Modeling
2008 | Journal article
DOI: 10.1007/s00894-008-0289-9
EID:

2-s2.0-47249107355
Contributors: Szefczyk, B.; Andruniów, T.; Sokalski, W.A.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin

Journal of Chemical Physics
2008 | Journal article
DOI: 10.1063/1.2956836
EID:

2-s2.0-50849114185
Contributors: Andruniów, T.; Jaworska, M.; Lodowski, P.; Zgierski, M.Z.; Dreos, R.; Randaccio, L.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Photolysis of methylcobalamin: Identification of the relevant excited states involved in Co-C bond scission

Journal of Physical Chemistry B
2007 | Journal article
DOI: 10.1021/jp0685840
EID:

2-s2.0-34147159584
Contributors: Jaworska, M.; Lodowski, P.; Andruniów, T.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Quantum chemical modeling and preparation of a biomimetic photochemical switch

Angewandte Chemie - International Edition
2007 | Journal article
DOI: 10.1002/anie.200602915
EID:

2-s2.0-33846458991
Contributors: Lumento, F.; Zanirato, V.; Fusi, S.; Busi, E.; Latterini, L.; Elisei, F.; Sinicropi, A.; Andruniów, T.; Ferré, N.; Basosi, R. et al.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

Proceedings of the National Academy of Sciences of the United States of America
2007 | Journal article
DOI: 10.1073/pnas.0701732104
EID:

2-s2.0-34249930039
Contributors: Frutos, L.M.; Andruniów, T.; Santoro, F.; Ferré, N.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Vibrational analysis of a solvated green fluorescent protein chromophore

Journal of Molecular Modeling
2007 | Journal article
DOI: 10.1007/s00894-007-0194-7
EID:

2-s2.0-84962429017
Contributors: Andruniów, T.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

DFT analysis of co-alkyl and co-adenosyl vibrational modes in B <inf>12</inf>-cofactors

Inorganic Chemistry
2006 | Journal article
DOI: 10.1021/ic052069j
EID:

2-s2.0-33746480901
Contributors: Kozlowski, P.M.; Andruniow, T.; Jarzecki, A.A.; Zgierski, M.Z.; Spiro, T.G.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Mechanism of the initial conformational transition of a photomodulable peptide

Angewandte Chemie - International Edition
2005 | Journal article
DOI: 10.1002/anie.200501145
EID:

2-s2.0-25144521374
Contributors: Andruniów, T.; Fantacci, S.; De Angelis, F.; Ferré, N.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Molecular orbital analysis of anomalous trans effect in cobalamins

Chemical Physics Letters
2005 | Journal article
DOI: 10.1016/j.cplett.2005.04.111
EID:

2-s2.0-21644463036
Contributors: Andruniow, T.; Kuta, J.; Zgierski, M.Z.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Journal of the American Chemical Society
2005 | Journal article
DOI: 10.1021/ja045269n
EID:

2-s2.0-23944508561
Contributors: Sinicropi, A.; Andruniow, T.; Ferré, N.; Basosi, R.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Toward a computational photobiology

Pure and Applied Chemistry
2005 | Journal article
DOI: 10.1351/pac200577060977
EID:

2-s2.0-21644470318
Contributors: Sinicropi, A.; Andruniow, T.; De Vico, L.; Ferré, N.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

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

Proceedings of the National Academy of Sciences of the United States of America
2004 | Journal article
DOI: 10.1073/pnas.0407997101
EID:

2-s2.0-11144239039
Contributors: Andruniów, T.; Ferré, N.; Olivucci, M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Vibrational analysis of methylcobalamin

Journal of Physical Chemistry A
2002 | Journal article
DOI: 10.1021/jp013271k
EID:

2-s2.0-0037149099
Contributors: Andruniow, T.; Zgierski, M.Z.; Kozlowski, P.M.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier

Theoretical analysis of electronic absorption spectra of vitamin B<inf>12</inf>models

Journal of Chemical Physics
2001 | Journal article
DOI: 10.1063/1.1405436
EID:

2-s2.0-0035935302
Contributors: Andruniow, T.; Kozlowski, P.M.; Zgierski, M.Z.
Source: Self-asserted source
Tadeusz Andruniów via Scopus - Elsevier
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