Search Results - "Szymczak, Jaroslaw J"

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases by Barbatti, Mario, Aquino, Adélia J. A., Szymczak, Jaroslaw J., Nachtigallová, Dana, Hobza, Pavel, Lischka, Hans, Michl, Josef

“…A comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation pathways for all five nucleobases adenine, guanine, cytosine,…”
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Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms by Nachtigallová, Dana, Aquino, Adélia J. A, Szymczak, Jaroslaw J, Barbatti, Mario, Hobza, Pavel, Lischka, Hans

“…Nonadiabatic dynamics simulations performed at the state-averaged CASSCF method are reported for uracil. Supporting calculations on stationary points and…”
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Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation by Barbatti, Mario, Aquino, Adélia J A, Szymczak, Jaroslaw J, Nachtigallová, Dana, Lischka, Hans

“…Deactivation of UV-excited cytosine is investigated by non-adiabatic dynamics simulations, optimization of conical intersections, and determination of reaction…”
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The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study by Barbatti, Mario, Szymczak, Jaroslaw J, Aquino, Adélia J A, Nachtigallová, Dana, Lischka, Hans

“…Ab initio surface hopping dynamics calculations were performed for the biologically relevant tautomer of guanine in gas phase excited into the first ππ∗ state…”
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Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation by Szymczak, Jaroslaw J, Barbatti, Mario, Lischka, Hans

“…Ab initio surface-hopping dynamics simulations for the trans-penta-3,5-dieniminium cation (PSB3) are presented imposing different sets of mechanical…”
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Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine by Barbatti, Mario, Lan, Zhenggang, Crespo-Otero, Rachel, Szymczak, Jaroslaw J, Lischka, Hans, Thiel, Walter

“…In spite of the importance of nonadiabatic dynamics simulations for the understanding of ultrafast photo-induced phenomena, simulations based on different…”
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The effect of C5 substitution on the photochemistry of uracil by Nachtigallová, Dana, Lischka, Hans, Szymczak, Jaroslaw J, Barbatti, Mario, Hobza, Pavel, Gengeliczki, Zsolt, Pino, Gustavo, Callahan, Michael P, de Vries, Mattanjah S

“…A combined experimental and theoretical study on the excited-state behavior of the uracil analogues, 5-OH-Ura and 5-NH(2)-Ura is reported. Two-photon…”
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Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process? by Szymczak, Jaroslaw J, Barbatti, Mario, Lischka, Hans

“…Nonadiabatic photodynamical simulations are presented for the all-trans and 5-cis isomers of the hepta-3,5,7-trieniminium cation (PSB4) with the goal of…”
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Structure and dynamics of solvent shells around photoexcited metal complexes by Szymczak, Jaroslaw J, Hofmann, Franziska D, Meuwly, Markus

“…Understanding the geometry, energetics and dynamics of solvated transition metal (TM) compounds is decisive in characterizing and optimizing their function…”
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Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State by Szymczak, Jaroslaw J, Barbatti, Mario, Soo Hoo, Jason T, Adkins, Jaclyn A, Windus, Theresa L, Nachtigallová, Dana, Lischka, Hans

“…Ab initio nonadiabatic dynamics simulations are reported for thymine with focus on the S2 → S1 deactivation using the state-averaged CASSCF method. Supporting…”
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Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance by Barbatti, Mario, Ruckenbauer, Matthias, Szymczak, Jaroslaw J, Aquino, Adélia J A, Lischka, Hans

“…Multireference ab initio dynamics simulations have become available as a tool for the investigation of photochemical processes, mainly for those related to…”
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Atomistic simulations of reactive processes in the gas- and condensed-phase by Cazade, Pierre-André, Huang, Jing, Yosa, Juvenal, Szymczak, Jaroslaw J., Meuwly, Markus

“…This review focuses on force-field-based approaches to investigate - through computer simulations - reactive processes in chemical and biological systems…”
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The Nature of Variations of Ammonia Proton Affinity in an Argon Environment by Szymczak, Jaroslaw J, Urban, Jan, Roszak, Szczepan, Leszczynski, Jerzy

“…The presence of solvent molecules, even inert, may significantly influence processes taking place in the gas phase. The reason for the solvent activity may be…”
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The Li+ CationThe Descendant of H+ or an Ancestor of Na+? The Properties of Li+Ar n (n = 1−6) Clusters by Szymczak, Jaroslaw J, Giju, Kalathingal T, Roszak, Szczepan, Leszczynski, Jerzy

“…Ab initio studies of molecular structures and properties of the Li+Ar n complexes were carried out. The investigation of the Li+Ar dimer with the…”
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Interactions in Polymorphic Crystals of m-Nitrophenol as Studied by Variable-Temperature X-ray Diffraction and Quantum Chemical Calculations by Wójcik, Grażyna, Holband, Jolanta, Szymczak, Jarosław J, Roszak, Szczepan, Leszczynski, Jerzy

“…Crystal structures of two polymorphic forms of m-nitrophenol have been determined at several temperatures between 95 to 350 K. The thermal expansion tensor and…”
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Influence of the active space on CASSCF nonadiabatic dynamics simulations by Szymczak, Jaroslaw J., Barbatti, Mario, Lischka, Hans

“…Nonadiabatic dynamics simulations are performed at four different extended ab initio CASSCF levels for 4‐aminopyrimidine, which had been selected because of…”
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The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine by Szymczak, Jaroslaw J., Müller, Thomas, Lischka, Hans

“…The change in the electrostatic potential on electronic excitation from the ground state to the nπ∗ state leads to a breaking of the hydrogen bond connected to…”
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The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution by Nachtigallová, Dana, Barbatti, Mario, Szymczak, Jaroslaw J., Hobza, Pavel, Lischka, Hans

“…[Display omitted] ► On-the-fly surface hopping ab initio dynamics study at multi-configurational level. ► Substituent effect on relaxation mechanism of…”
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H⋯σ interactions – an ab initio and `atoms in molecules' study by Szymczak, Jaroslaw J., Grabowski, Sławomir J., Roszak, Szczepan, Leszczynski, Jerzy

“…An ab initio MP2/aug-cc-pVTZ study has been carried out on XH 4 +⋯H 2 and [XH 4 +(H 2) 4]⋯H 2 complexes (where X=N, P, As, Sb, Bi). The investigated complexes…”
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The Li + CationThe Descendant of H + or an Ancestor of Na + ? The Properties of Li + Ar n ( n = 1−6) Clusters by Szymczak, Jaroslaw J., Giju, Kalathingal T., Roszak, Szczepan, Leszczynski, Jerzy

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