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Marek Z. Zgierski
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Journal Articles

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

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Tadeusz Andruniów, Maria Jaworska, Piotr Lodowski, Marek Z. Zgierski, Renata Dreos, Lucio Randaccio, Pawel M. Kozlowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 131, 105105 (2009)
https://doi.org/10.1063/1.3190326
Published: September 2009
View article titled, Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B 12
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Includes: Supplementary data
Journal Articles

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

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Tadeusz Andruniów, Maria Jaworska, Piotr Lodowski, Marek Z. Zgierski, Renata Dreos, Lucio Randaccio, Pawel M. Kozlowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 129, 085101 (2008)
https://doi.org/10.1063/1.2956836
Published: August 2008
View article titled, Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin
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Journal Articles

The low-lying π σ * state and its role in the intramolecular charge transfer of aminobenzonitriles and aminobenzethyne

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Jae-Kwang Lee, Takashige Fujiwara, William G. Kofron, Marek Z. Zgierski, Edward C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 164512 (2008)
https://doi.org/10.1063/1.2901976
Published: April 2008
View article titled, The low-lying π σ * state and its role in the intramolecular charge transfer of aminobenzonitriles and aminobenzethyne
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Journal Articles

Structural implications of ring shape, dimension, and metal atom insertion in nanosized cyclic oligothiophenes: Joint Raman and density functional theory study

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Juan Casado, Marek Z. Zgierski, Gerda Fuhrmann, Peter Bäuerle, Juan T. López Navarrete
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 044518 (2006)
https://doi.org/10.1063/1.2217746
Published: July 2006
View article titled, Structural implications of ring shape, dimension, and metal atom insertion in nanosized cyclic oligothiophenes: Joint Raman and density functional theory study
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Journal Articles

Geometries and excited-state dynamics of van der Waals dimers and higher clusters of 1-cyanonaphthalene

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Takashige Fujiwara, Ricardo Campos Ramos, Marek Z. Zgierski, Edward C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 244306 (2005)
https://doi.org/10.1063/1.2141613
Published: December 2005
View article titled, Geometries and excited-state dynamics of van der Waals dimers and higher clusters of 1-cyanonaphthalene
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Journal Articles

Experimental and theoretical studies of the conformational structures of the mixed clusters of 1-cyanonaphthalene with water

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Takashige Fujiwara, Ricardo Campos Ramos, Marek Z. Zgierski, Edward C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 244307 (2005)
https://doi.org/10.1063/1.2141614
Published: December 2005
View article titled, Experimental and theoretical studies of the conformational structures of the mixed clusters of 1-cyanonaphthalene with water
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Journal Articles

Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives

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Marek Z. Zgierski, Serguei Patchkovskii, Edward C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 081101 (2005)
https://doi.org/10.1063/1.2031207
Published: August 2005
View article titled, Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives
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Journal Articles

Photophysics of aromatic molecules with low-lying π σ * states: Fluorinated benzenes

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Marek Z. Zgierski, Takashige Fujiwara, E. C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 122, 144312 (2005)
https://doi.org/10.1063/1.1873752
Published: April 2005
View article titled, Photophysics of aromatic molecules with low-lying π σ * states: Fluorinated benzenes
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Journal Articles

Electronic and vibrational spectra of the low-lying π σ * state of 4-dimethylaminobenzonitrile: Comparison of theoretical predictions with experiment

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Marek Z. Zgierski, Edward C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 122, 111103 (2005)
https://doi.org/10.1063/1.1889431
Published: March 2005
View article titled, Electronic and vibrational spectra of the low-lying π σ * state of 4-dimethylaminobenzonitrile: Comparison of theoretical predictions with experiment
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Journal Articles

The role of πσ * state in intramolecular electron-transfer dynamics of 4-dimethylaminobenzonitrile and related molecules

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Marek Z. Zgierski, Edward C. Lim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 121, 2462–2465 (2004)
https://doi.org/10.1063/1.1780154
Published: August 2004
View article titled, The role of πσ * state in intramolecular electron-transfer dynamics of 4-dimethylaminobenzonitrile and related molecules
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Journal Articles

Theoretical analysis of singlet and triplet excited states of nickel porphyrins

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Serguei Patchkovskii, Pawel M. Kozlowski, Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 121, 1317–1324 (2004)
https://doi.org/10.1063/1.1762875
Published: July 2004
View article titled, Theoretical analysis of singlet and triplet excited states of nickel porphyrins
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Journal Articles

Molecular electronics, negative differential resistance, and resonant tunneling in a poled molecular layer on Al ∕ LiF electrodes having a sharp density of states

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Z. H. Lu, R. S. Khangura, M. W.C. Dharma-wardana, Marek Z. Zgierski, Douglas Ritchie
Journal: Applied Physics Letters
Appl. Phys. Lett. 85, 323–325 (2004)
https://doi.org/10.1063/1.1764935
Published: July 2004
View article titled, Molecular electronics, negative differential resistance, and resonant tunneling in a poled molecular layer on Al ∕ LiF electrodes having a sharp density of states
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Journal Articles

Cu(I)-2,9-dimethyl-1,10-phenanthroline: Density functional study of the structure, vibrational force-field, and excited electronic states

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Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 118, 4045–4051 (2003)
https://doi.org/10.1063/1.1540614
Published: March 2003
View article titled, Cu(I)-2,9-dimethyl-1,10-phenanthroline: Density functional study of the structure, vibrational force-field, and excited electronic states
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Journal Articles

Theoretical study of excited state proton transfer in 3,6-bis(benzoxazolyl)pyrocatechol (BBPC)

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Marek Z. Zgierski, Antonio Fernández-Ramos, Anna Grabowska
Journal: The Journal of Chemical Physics
J. Chem. Phys. 116, 7486–7494 (2002)
https://doi.org/10.1063/1.1467335
Published: May 2002
View article titled, Theoretical study of excited state proton transfer in 3,6-bis(benzoxazolyl)pyrocatechol (BBPC)
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Journal Articles

Intermolecular forces and conformational change upon crystallization: The case of phosphorobenzopyrane derivatives

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Agnieszka J. Rybarczyk-Pirek, Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 9346–9351 (2001)
https://doi.org/10.1063/1.1414371
Published: November 2001
View article titled, Intermolecular forces and conformational change upon crystallization: The case of phosphorobenzopyrane derivatives
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Journal Articles

Theoretical study of photochromism of N-salicylidene-α-methylbenzylamine

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Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 8351–8358 (2001)
https://doi.org/10.1063/1.1411999
Published: November 2001
View article titled, Theoretical study of photochromism of N-salicylidene-α-methylbenzylamine
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Journal Articles

Theoretical analysis of electronic absorption spectra of vitamin B 12 models

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Tadeusz Andruniow, Pawel M. Kozlowski, Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 7522–7533 (2001)
https://doi.org/10.1063/1.1405436
Published: October 2001
View article titled, Theoretical analysis of electronic absorption spectra of vitamin B 12 models
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Journal Articles

The effect of substituents on the vibronic structure of the electronic spectra of α,ω-dithienylpolyenes: A computational study

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Fabrizia Negri, Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 1298–1311 (2001)
https://doi.org/10.1063/1.1381576
Published: July 2001
View article titled, The effect of substituents on the vibronic structure of the electronic spectra of α,ω-dithienylpolyenes: A computational study
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Journal Articles

Dynamics of the water-catalyzed phototautomerization of 7-azaindole

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Antonio Fernández-Ramos, Zorka Smedarchina, Willem Siebrand, Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 114, 7518–7526 (2001)
https://doi.org/10.1063/1.1361073
Published: May 2001
View article titled, Dynamics of the water-catalyzed phototautomerization of 7-azaindole
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Journal Articles

A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution

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Antonio Fernández-Ramos, Zorka Smedarchina, Willem Siebrand, Marek Z. Zgierski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 113, 9714–9721 (2000)
https://doi.org/10.1063/1.1322084
Published: December 2000
View article titled, A direct-dynamics study of the zwitterion-to-neutral interconversion of glycine in aqueous solution
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