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1

Assessing the accuracy of various ab initio methods for geometries and excitation energies of retinal chromophore minimal model by comparison with CASPT3 results

Grabarek, Dawid, Walczak, Elżbieta, Andruniów, Tadeusz

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 12.14 MB

english, 2016

2

Assessment of functionals for TDDFT calculations of one- and two-photon absorption properties of neutral and anionic fluorescent proteins chromophores

Grabarek, Dawid, Andruniow, Tadeusz

Journal:

Journal of Chemical Theory and Computation

Année:

2018

Langue:

english

Fichier:

PDF, 1.51 MB

english, 2018

3

Mechanism of the Initial Conformational Transition of a Photomodulable Peptide

Tadeusz Andruniów, Simona Fantacci, Filippo De Angelis, Nicolas Ferré, Massimo Olivucci

Journal:

Angewandte Chemie

Année:

2005

Langue:

english

Fichier:

PDF, 187 KB

english, 2005

4

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

Flavio Lumento, Vinicio Zanirato, Stefania Fusi, Elena Busi, Loredana Latterini, Fausto Elisei, Adalgisa Sinicropi, Tadeusz Andruniów, Nicolas Ferré, Riccardo Basosi, Massimo Olivucci

Journal:

Angewandte Chemie

Année:

2007

Langue:

english

Fichier:

PDF, 232 KB

english, 2007

5

Mechanism of the Initial Conformational Transition of a Photomodulable Peptide

Tadeusz Andruniów, Simona Fantacci, Filippo De Angelis, Nicolas Ferré, Massimo Olivucci

Journal:

Angewandte Chemie International Edition

Année:

2005

Langue:

english

Fichier:

PDF, 188 KB

english, 2005

6

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

Flavio Lumento, Vinicio Zanirato, Stefania Fusi, Elena Busi, Loredana Latterini, Fausto Elisei, Adalgisa Sinicropi, Tadeusz Andruniów, Nicolas Ferré, Riccardo Basosi, Massimo Olivucci

Journal:

Angewandte Chemie International Edition

Année:

2007

Langue:

english

Fichier:

PDF, 232 KB

english, 2007

7

Resonance Raman study of Franck-Condon effects in the C10H8+ radical. Ab initio MCSCF calculations for the low-energy 2B2g and 2B3g symmetry states

Tadeusz Andruniow, Krzysztof Zborowski, Marek Pawlikowski

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 386 KB

english, 1996

8

Molecular orbital analysis of anomalous trans effect in cobalamins

Tadeusz Andruniow, Jadwiga Kuta, Marek Z. Zgierski, Pawel M. Kozlowski

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 441 KB

english, 2005

9

Absorption and resonance Raman study of the pyromellitic diahydride anion via density functional theory

T. Andruniow, M. Pawlikowski

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 158 KB

english, 2000

10

New light on the Co–C bond activation in B12-dependent enzymes from density functional theory

Tadeusz Andruniow, Marek Z. Zgierski, Pawel M. Kozlowski

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 171 KB

english, 2000

11

DFT–SQM force field for cobalt corrinoids

Tadeusz Andruniow, Marek Z. Zgierski, Pawel M. Kozlowski

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 228 KB

english, 2000

12

Franck–Condon effects in low-energy states of C10H8+ radical.: Ab initio MCSCF study of absorption and resonance Raman spectra

T. Andruniow, M. Pawlikowski

Journal:

Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 192 KB

english, 1998

13

Vibronic coupling effects in the low-energy 1 2B1g and 2 2B1g states of the C10H8+ radical

Tadeusz Andruniow, Marek Pawlikowski

Journal:

Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 131 KB

english, 1998

14

The Franck–Condon effect in the lowest energy 12B2u state of tetracyanoquinodimethane anion. The resonance Raman studies in terms of density functional theory

Tadeusz Andruniow, Marek Pawlikowski, Mariusz Sterzel

Journal:

Vibrational Spectroscopy

Année:

1999

Langue:

english

Fichier:

PDF, 136 KB

english, 1999

15

Vibrational analysis of a solvated green fluorescent protein chromophore

Tadeusz Andruniów

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 248 KB

english, 2007

16

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

Borys Szefczyk, Tadeusz Andruniów, W. Andrzej Sokalski

Journal:

Journal of Molecular Modeling

Année:

2008

Langue:

english

Fichier:

PDF, 250 KB

english, 2008

17

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

Jaworska, Maria, Lodowski, Piotr, Andruniów, Tadeusz, Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 116 KB

english, 2007

18

Theoretical analysis of electronic absorption spectra of vitamin B[sub 12] models

Andruniow, Tadeusz, Kozlowski, Pawel M., Zgierski, Marek Z.

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2001

19

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

Bernini, Caterina, Andruniów, Tadeusz, Olivucci, Massimo, Pogni, Rebecca, Basosi, Riccardo, Sinicropi, Adalgisa

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 3.16 MB

english, 2013

20

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

Walczak, Elżbieta, Szefczyk, Borys, Andruniów, Tadeusz

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 810 KB

english, 2013

21

Mechanism of the S 1 excited state internal conversion in vitamin B 12

Lodowski, Piotr, Jaworska, Maria, Andruniów, Tadeusz, Garabato, Brady D., Kozlowski, Pawel M.

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.90 MB

english, 2014

22

DFT Analysis of Co−Alkyl and Co−Adenosyl Vibrational Modes in B 12 -Cofactors

Kozlowski, Pawel M., Andruniow, Tadeusz, Jarzecki, Andrzej A., Zgierski, Marek Z., Spiro, Thomas G.

Journal:

Inorganic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 131 KB

english, 2006

23

Theoretical Determination of the Co−C Bond Energy Dissociation in Cobalamins

Andruniow, Tadeusz, Zgierski, Marek Z., Kozlowski, Pawel M.

Journal:

Journal of the American Chemical Society

Année:

2001

Langue:

english

Fichier:

PDF, 39 KB

english, 2001

24

Electronic and Structural Properties of Low-lying Excited States of Vitamin B 12

Lodowski, Piotr, Jaworska, Maria, Kornobis, Karina, Andruniów, Tadeusz, Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry B

Année:

2011

Langue:

english

Fichier:

PDF, 7.65 MB

english, 2011

25

Density Functional Study of Absorption and Resonance Raman Spectra of Pyromellitic Diahydride (PMDA) Anion

Andruniow, T., Pawlikowski, M., Zgierski, M. Z.

Journal:

Journal of Physical Chemistry A

Année:

2000

Langue:

english

Fichier:

PDF, 94 KB

english, 2000

26

Vibrational Analysis of Methylcobalamin

Andruniow, Tadeusz, Zgierski, Marek Z., Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 137 KB

english, 2002

27

Properties of the Emitting State of the Green Fluorescent Protein Resolved at the CASPT2//CASSCF/CHARMM Level

Sinicropi, Adalgisa, Andruniow, Tadeusz, Ferré, Nicolas, Basosi, Riccardo, Olivucci, Massimo

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 88 KB

english, 2005

28

Density Functional Theory Analysis of Stereoelectronic Properties of Cobalamins †

Andruniow, Tadeusz, Zgierski, Marek Z., Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry B

Année:

2000

Langue:

english

Fichier:

PDF, 118 KB

english, 2000

29

Initial Excited-State Dynamics of an N -Alkylated Indanylidene–Pyrroline (NAIP) Rhodopsin Analog

Schapiro, Igor, Fusi, Stefania, Olivucci, Massimo, Andruniów, Tadeusz, Sasidharanpillai, Swaroop, Loppnow, Glen R.

Journal:

Journal of Physical Chemistry B

Année:

2014

Langue:

english

Fichier:

PDF, 1.94 MB

english, 2014

30

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”

Walczak, Elżbieta, Szefczyk, Borys, Andruniów, Tadeusz

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 132 KB

english, 2014

31

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

Lodowski, Piotr, Jaworska, Maria, Andruniów, Tadeusz, Garabato, Brady D., Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 3.77 MB

english, 2014

32

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

Frutos, L. M., Andruniow, T., Santoro, F., Ferre, N., Olivucci, M.

Journal:

Proceedings of the National Academy of Sciences

Année:

2007

Langue:

english

Fichier:

PDF, 1012 KB

english, 2007

33

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

Andruniow, T., Ferre, N., Olivucci, M.

Journal:

Proceedings of the National Academy of Sciences

Année:

2004

Langue:

english

Fichier:

PDF, 435 KB

english, 2004

34

Computational Photobiology and Beyond

Schapiro, Igor, Ryazantsev, Mikhail N., Ding, Wan Jian, Huntress, Mark M., Melaccio, Federico, Andruniow, Tadeusz, Olivucci, Massimo

Journal:

Australian Journal of Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2010

35

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

Walczak, Elżbieta, Andruniów, Tadeusz

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 3.04 MB

english, 2015

36

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

Tuna, Deniz, Lefrancois, Daniel, Wolanski, Lukasz, Gozem, Samer, Schapiro, Igor, Andruniów, Tadeusz, Dreuw, Andreas, Olivucci, Massimo

Journal:

Journal of Chemical Theory and Computation

Année:

2015

Langue:

english

Fichier:

PDF, 6.12 MB

english, 2015

37

Toward a computational photobiology

Sinicropi, Adalgisa, Andruniow, Tadeusz, De Vico, Luca, Ferré, Nicolas, Olivucci, Massimo

Journal:

Pure & Applied Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 1.49 MB

english, 2005

38

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

Andruniów, Tadeusz, Lodowski, Piotr, Garabato, Brady D., Jaworska, Maria, Kozlowski, Pawel M.

Journal:

The Journal of Chemical Physics

Année:

2016

Langue:

english

Fichier:

PDF, 6.41 MB

english, 2016

39

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

Andruniów, Tadeusz, Jaworska, Maria, Lodowski, Piotr, Zgierski, Marek Z., Dreos, Renata, Randaccio, Lucio, Kozlowski, Pawel M.

Journal:

The Journal of Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 572 KB

english, 2008

40

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

Szefczyk, Borys, Grabarek, Dawid, Walczak, Elżbieta, Andruniów, Tadeusz

Journal:

Journal of Computational Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 910 KB

english, 2017

41

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?

Wolański, Łukasz, Grabarek, Dawid, Andruniów, Tadeusz

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.09 MB

english, 2018

42

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

Grabarek, Dawid, Andruniów, Tadeusz

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 689 KB

english, 2018

43

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

Grabarek, Dawid, Andruniów, Tadeusz

Journal:

International Journal of Quantum Chemistry

Année:

2019

Fichier:

PDF, 4.18 MB

2019