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Full Publication List

2021

176.

Hoche, J; Flock, M; Miao, X; Philipp, L N; Wenzel, M; Fischer, I; Mitric, R

Excimer formation dynamics in the isolated tetracene dimer Journal Article

Chem. Sci., 12 , pp. 11965-11975 , 2021.

Links | BibTeX

175.

Karashima, S; Humeniuk, A; Uenishi, R; Horio, T; Kanno, M; Ohta, T; Nishitani, J; Mitrić, R; Suzuki, T

Ultrafast Ring-Opening Reaction of 1, 3-Cyclohexadiene: Identification of Nonadiabatic Pathway via Doubly Excited State Journal Article

J. Am. Chem. Soc., 143 (21), pp. 8034-8045, 2021.

Links | BibTeX

174.

Patalag, L J; Hoche, J; Holzapfel, M; Schmiedel, A; Mitric, R; Lambert, C; Werz, D B

Ultrafast Resonance Energy Transfer in Ethylene-Bridged BODIPY Heterooligomers: From Frenkel to Förster Coupling Limit Journal Article

J. Am. Chem. Soc., Just accepted. , 2021.

Links | BibTeX

173.

Petersen, J; Einsele, R; Mitric, R

On the quantum and classical control of laser-driven isomerization in the Wigner representation Journal Article

J. Chem. Phys. Just accepted., 2021.

Links | BibTeX

172.

Turkin, A; Holzapfel, M; Agarwal, M; Fischermeier, D; Mitric, R; Schweins, F; Gröhn, F; Lambert, C

Solvent Induced Helix Folding of Defined Indolenine Squaraine Oligomers Journal Article

Chem. Eur. J., Just accepted. , 2021.

Links | BibTeX

171.

Lambert, C; Hoche, J; Schreck, M H; Holzapfel, M; Schmiedel, A; Selby, J; Turkin, A; Mitric, R

Ultrafast Energy Transfer Dynamics in a Squaraine Heterotriad Journal Article

J. Phys. Chem. A, 125 (12), pp. 2504-2511, 2021.

Links | BibTeX

170.

Darghouth, Ala Aldin M H M; Casida, Mark E; Zhu, Xi; Natarajan, Bhaarathi; Su, Haibin; Humeniuk, Alexander; Titov, Evgenii; Miao, Xincheng; Mitrić, Roland

Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction Journal Article

J. Chem. Phys. Just accepted., 2021.

Links | BibTeX

2020

169.

Titov, Evgenii; Hummert, Johan; Ikonnikov, Evgenii; Mitric, Roland; Kornilov, Oleg

Electronic relaxation of aqueous aminoazobenzenes studied by time-resolved photoelectron spectroscopy and surface hopping TDDFT dynamics calculations Journal Article

Farad. Discuss. Just Accepted., 2020.

Links | BibTeX

168.

Humeniuk., A; Mitric, R; Bonacic-Koutecky, V

Size Dependence of Non-Radiative Decay Rates in J-Aggregates Journal Article

J. Phys. Chem. A Just Accepted, 2020.

Abstract | Links | BibTeX

167.

Förstel, Marko; Pollow, Kai Mario; Saroukh, Karim; Najib, Este Ainun; Mitric, Roland; Dopfer, Otto

The Optical Spectrum of Au2+ Journal Article

Angew. Chem. Int. Ed. Just accepted., 2020.

Links | BibTeX

166.

Ma, Xiaonan; Maier, Jan; Wenzel, Michael; Friedrich, Alexandra; Steffen, Andreas; Marder, Todd B; Mitric, Roland; Brixner, Tobias

Direct observation of o-benzyne formation in photochemical hexadehydro-Diels–Alder (hν-HDDA) reactions Journal Article

Chem. Sci. Just accepted, 2020.

Links | BibTeX

165.

Li, Donghai; Titov, Evgenii; Roedel, Maximilian; Kolb, Verena; Goetz, Sebastian; Mitric, Roland; Pflaum, Jens; Brixner, Tobias

Correlating nanoscale optical coherence length and microscale topography in organic materials by coherent two-dimensional micro-spectroscopy Journal Article

Nano Lett. Just accepted, 2020.

Links | BibTeX

164.

Schmitt, Hans-Christian; Fischer, Ingo; Ji, Lei; Merz, Julia; Marder, Todd B; Hoche, Joscha; Röhr, Merle I S; Mitric, Roland

Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study Journal Article

New J. Chem. (Advance Article), 2020.

Abstract | Links | BibTeX

163.

Hirsch, Florian; Pachner, Kai; Fischer, Ingo; Issler, Kevin; Petersen, Jens; Mitric, Roland; Bakels, Sjors; Rijs, Anouk

Do Xylylenes isomerize in Pyrolysis? Journal Article

ChemPhysChem, 21 (14), pp. 1515-1518, 2020.

Abstract | Links | BibTeX

162.

Wohlgemuth, Matthias; Mitric, Roland

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping Journal Article

Phys. Chem. Chem. Phys. , 22 , pp. 16536-16551 , 2020.

Abstract | Links | BibTeX

161.

Meza-Chincha, Ana-Luca; Lindner, Joachim O; Schindler, Dorothee; Schmidt, David; Krause, Ana-Mariua; Röhr, Merle I S; Mitric, Roland; Würthner, Frank

Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation Journal Article

Chem. Sci. , 11 , pp. 7654-7664, 2020.

Abstract | Links | BibTeX

160.

Muessig, Jonas; Lisinetskaya, Polina; Dewhurst, Rian; Bertermann, Rüdiger; Thaler, Melanie; Mitrić, Roland; Braunschweig, Holger

Tetraiododiborane(4) (B2I4) is a Polymer based on sp3 Boron in the Solid State Journal Article

Angew. Chem., 132 , pp. 1-7, 2020.

Links | BibTeX

159.

Humeniuk, Alexander; Bužančić, Margarita; Hoche, Joscha; Cerezo, Javier; Mitrić, Roland; Santoro, Fabrizio; Bonačić-Koutecký, Vlasta

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function Journal Article

J. Chem. Phys., 152 , pp. 054107, 2020.

Abstract | Links | BibTeX

158.

Titov, Evgenii; Humeniuk, Alexander; Mitric, Roland

Comparison of moving and fixed basis sets for nonadiabatic quantum dynamics at conical intersections Journal Article

Chem. Phys., 528 , pp. 110526, 2020.

Links | BibTeX

2019

157.

Hoche, Joscha; Schulz, Alexander; Dietrich, Lysanne Monika; Humeniuk, Alexander; Stolte, Matthias; Schmidt, David; Brixner, Tobias; Würthner, Frank; Mitric, Roland

The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes Journal Article

Chem. Sci., 10 , pp. 11013-11022, 2019.

Links | BibTeX

156.

Lisinetskaya, Polina G; Mitric, Roland

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations Journal Article

J. Phys. Chem. Lett., 10 , pp. 7884-7889, 2019.

Abstract | Links | BibTeX

155.

Röder, Anja; Petersen, Jens; Issler, Kevin; Fischer, Ingo; Mitric, Roland; Poisson, Lionel

Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations Journal Article

J. Phys. Chem. A, 123 (50), pp. 10643-10662, 2019.

Links | BibTeX

154.

O, Lindner J; Sultangaleeva, K; Röhr, M I S; Mitric, R

metaFALCON: A program package for automatic sampling of conical intersection seams using multistate metadynamics Journal Article

J. Chem. Theor. Comput., 15 (6), pp. 3450-3460, 2019.

Links | BibTeX

153.

Auerhammer, N; Schulz, A; Schmiedel, A; Holzapfel, M; Hoche, J; Röhr, M I S; Lambert, C; Mitric, R

Dynamic exciton localisation in a pyrene-BODIPY-pyrene dye conjugate Journal Article

Phys. Chem. Chem. Phys., 21 , pp. 9013-9025, 2019.

Links | BibTeX

152.

Walter, Michael; Vogel, Marlene; Zamudio-Bayer, Vicente; Lindblad, Rebecka; Reichenbach, Thomas; Hirsch, Konstantin; Langenberg, Andreas; Rittmann, Jochen; Kulesza, Alexander; Mitric, Roland; Moseler, Michael; Möller, Thomas; von Issendorff, Bernd; Lau, Tobias J

Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening Journal Article

Phys. Chem. Chem. Phys., 21 , pp. 6651-6661 , 2019.

Links | BibTeX

2018

151.

Darghouth, A A M H M; Correa, Calinao G; Juillard, S; Casida, M E; Humeniuk, A; Mitric, R

Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding Journal Article

J. Chem. Phys., 149 , pp. 134111, 2018.

Abstract | Links | BibTeX

150.

Adachi, S; Schatteburg, T; Humeniuk, A; Mitric, R; Suzuki, T

Probing ultrafast dynamics during and after passing through conical intersections Journal Article

Phys. Chem. Chem. Phys., 21 , pp. 13902-13905 , 2018.

Links | BibTeX

149.

Schleier, D; Humeniuk, A; Reusch, E; Holzmeier, F; Nunez-Reyes, D; Alcaraz, C; Garcia, G A; Loison, J -C; Fischer, I; Mitric, R

Diborene: Generation and Photoelectron Spectroscopy of an Inorganic Biradical Journal Article

J. Phys. Chem. Lett., 9 (20), pp. 5921–5925, 2018.

Links | BibTeX

148.

Titov, E; Humeniuk, A; Mitric, R

Exciton localization in excited-state dynamics of a tetracene trimer: A surface hopping LC-TDDFTB study Journal Article

Phys. Chem. Chem. Phys., 20 , pp. 25995-26007, 2018.

Links | BibTeX

147.

Ma, X; Wenzel, M; Schmitt, H -C; Flock, M; Reusch, E; Mitric, R; Fischer, I; Brixner, T

Disentangling the photochemistry of benzocyclobutenedione Journal Article

Phys. Chem. Chem. Phys., 20 , pp. 15434-15444, 2018.

Links | BibTeX

146.

Humeniuk, A; Mitric, R

A block Jacobi method for complex skew-symmetric matrices with applications in the time-dependent variational principle Journal Article

Comput. Phys. Comm., 231 , pp. 187-197, 2018.

Links | BibTeX

145.

Issler, K; Röder, A; Hirsch, F; Poisson, L; Fischer, I; Mitric, R; Petersen, J

Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene Journal Article

Faraday. Discuss., 212 , pp. 83-100, 2018.

Links | BibTeX

144.

Lindner, J O; Röhr, M I S; Mitric, R

Multistate metadynamics for automatic exploration of conical intersections Journal Article

Phys. Rev. A, 97 , pp. 052502, 2018.

Links | BibTeX

143.

Röhr, M I S; Marciniak, H; Hoche, J; Schreck, M; Ceymann, H; Mitric, R; Lambert, C

Exciton Dynamics from Strong to Weak Coupling Limit Illustrated on a Series of Squaraine Dimers Journal Article

J. Phys. Chem. C, 122 , pp. 8082–8093, 2018.

Links | BibTeX

142.

Darghouth, A A M H M; Casida, M E; Zhu, X; Natarajan, B; Su, H; A., Humeniuk; Mitric, R

How Long Do Energy and Charge Transfer Take in a Model Buckminsterfullerene/Pentacene Heterojunction? Assessment of Fewest Switches Time-Dependent Density-Functional Tight-Binding with and without Long-Range Correction Online

Arxiv.org 2018.

Links | BibTeX

141.

Böhnke, J; Dellermann, T; Celik, M A; Krummenacher, I; Dewhurst, R D; Demeshko, S; Ewing, W C; Hammond, K; Heß, M; Bill, E; Welz, E; Röhr, M I S; Mitric, R; Engels, B; Meyer, F; Braunschweig, H

Isolation of diborenes and their 90°-twisted diradical congeners Journal Article

Nat. Comm., 2018.

Links | BibTeX

140.

Petersen, J; Lindner, J; R., Mitric

Ultrafast Photodynamics of Glucose Journal Article

J. Phys. Chem. B, 122 , pp. 19-27, 2018.

Links | BibTeX

2017

139.

Kunz, V; Lindner, J O; Schulze, M; Röhr, M I S; Schmidt, D; Mitric, R; Würthner, F

Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocycles Journal Article

Energy Environ. Sci., 10 , pp. 2137-2153, 2017.

Abstract | Links | BibTeX

138.

Hoche, J; Schmitt, H -C; Humeniuk, A; Fischer, I; Mitric, R; Röhr, M I S

The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer Journal Article

Phys. Chem. Chem. Phys., 19 , pp. 25002-25015, 2017.

Abstract | Links | BibTeX

137.

Wohlgemuth, M; Miyazaki, M; Tsukuda, K; Weiler, M; Dopfer, O; Fujii, M; Mitric, R

Deciphering environment effects in peptide bond solvation dynamics by experiment and theory Journal Article

Phys. Chem. Chem. Phys., 19 , pp. 22564, 2017.

Abstract | Links | BibTeX

136.

Kunz, V; Schmidt, D; Röhr, M I S; Mitric, R; Würthner, F

Supramolecular Approaches to Improve the Performance of Ruthenium‐Based Water Oxidation Catalysts Journal Article

Adv. Energy Mater., 7 , pp. 1602939, 2017.

Abstract | Links | BibTeX

135.

Röder, A; Humeniuk, A; Giegerich, J; Fischer, I; Poisson, L; Mitric, R

Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical Journal Article

Phys. Chem. Chem. Phys., 19 , pp. 12365-12374, 2017.

Links | BibTeX

134.

Humeniuk, Roland Mitric Alexander

DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B) Journal Article

Comput. Phys. Commun., 221 , pp. 174-202, 2017.

Abstract | Links | BibTeX

133.

Roeder, Anja; Issler, Kevin; Poisson, Lionel; Humeniuk, Alexander; Wohlgemuth, Matthias; Comte, Michel; Lepetit, Fabien; Fischer, Ingo; Mitric, Roland; Petersen, Jens.

Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study. Journal Article

Journal of Chemical Physics, 147 , pp. 013902, 2017.

Abstract | Links | BibTeX

2016

132.

Wohlgemuth, Matthias; Mitric, Roland.

Photochemical Chiral Symmetry Breaking in Alanine. Journal Article

Journal of Physical Chemistry A, 120 (45), pp. 8976–8982, 2016, ISSN: 1089-5639.

Abstract | Links | BibTeX

131.

Humeniuk, Alexander; Mitric, Roland.

Fully quantum non-adiabatic dynamics in electronic-nuclear coherent state basis. Online

arXiv.org, e-Print Archive, Physics 2016.

Abstract | Links | BibTeX

130.

Humeniuk, Alexander; Mitric, Roland.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states. Journal Article

J. Chem. Phys., 144 , pp. 234108, 2016.

Abstract | Links | BibTeX

129.

Lisinetskaya, Polina G; Röhr, Merle I S; Mitric, Roland.

First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures. Journal Article

Applied Physics B: Lasers and Optics, 122 (6), pp. 1–12, 2016, ISSN: 0946-2171.

Abstract | Links | BibTeX

128.

Gerbich, Thiemo; Schmitt, Hans-Christian; Fischer, Ingo; Mitric, Roland; Petersen, Jens.

Dynamics of Isolated 1,8-Naphthalimide and N-Methyl-1,8-naphthalimide: An Experimental and Computational Study. Journal Article

Journal of Physical Chemistry A, 120 (13), pp. 2089–2095, 2016, ISSN: 1089-5639.

Abstract | Links | BibTeX

127.

Röhr, Merle I S; Mitric, Roland; Petersen, Jens.

Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane. Journal Article

Physical Chemistry Chemical Physics, 18 (12), pp. 8701–8709, 2016, ISSN: 1463-9076.

Abstract | Links | BibTeX

126.

Lisinetskaya, Polina G; Braun, Christian; Proch, Sebastian; Kim, Young Dok; Gantefoer, Gerd; Mitric, Roland.

Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3-[H2O]n (n = 0-2). Journal Article

Physical Chemistry Chemical Physics, 18 (9), pp. 6411–6419, 2016, ISSN: 1463-9076.

Abstract | Links | BibTeX

125.

Röhr, Merle I S; Lisinetskaya, Polina G; Mitric, Roland.

Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates. Journal Article

J. Phys. Chem. A, 120 (26), pp. 4465–4472, 2016, ISSN: 1089-5639.

Abstract | Links | BibTeX

2015

124.

Humeniuk, Alexander; Mitric, Roland.

Long-range correction for tight-binding TD-DFT. Journal Article

Journal of Chemical Physics, 143 (13), pp. 134120/1–134120/21, 2015, ISSN: 0021-9606.

Abstract | Links | BibTeX

123.

Miyazaki, Mitsuhiko; Nakamura, Takashi; Wohlgemuth, Matthias; Mitric, Roland; Dopfer, Otto; Fujii, Masaaki.

Single water solvation dynamics in the 4-aminobenzonitrile-water cluster cation revealed by picosecond time-resolved infrared spectroscopy. Journal Article

Physical Chemistry Chemical Physics, 17 (44), pp. 29969–29977, 2015, ISSN: 1463-9076.

Abstract | Links | BibTeX

122.

Lisinetskaya, Polina G; Mitric, Roland.

Optimal control of light propagation and exciton transfer in arrays of molecular-like noble-metal clusters. Journal Article

Physical Review B: Condensed Matter and Materials Physics, 91 (12), pp. 125436/1–125436/8, 2015, ISSN: 1098-0121.

Abstract | Links | BibTeX

121.

Lambert, Christoph; Koch, Federico; Voelker, Sebastian F; Schmiedel, Alexander; Holzapfel, Marco; Humeniuk, Alexander; Röhr, Merle I S; Mitric, Roland; Brixner, Tobias.

Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back. Journal Article

Journal of the American Chemical Society, 137 (24), pp. 7851–7861, 2015, ISSN: 0002-7863.

Abstract | Links | BibTeX

120.

Gerbich, Thiemo; Schmitt, Hans-Christian; Fischer, Ingo; Petersen, Jens; Albert, Julian; Mitric, Roland.

Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride. Journal Article

Journal of Physical Chemistry A, 119 (23), pp. 6006–6016, 2015, ISSN: 1089-5639.

Abstract | Links | BibTeX

119.

Megow, Joerg; Röhr, Merle I S; Schmidt am Busch, Marcel ; Renger, Thomas; Mitric, Roland; Kirstein, Stefan; Rabe, Juergen P; May, Volkhard.

Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates. Journal Article

Physical Chemistry Chemical Physics, 17 (10), pp. 6741–6747, 2015, ISSN: 1463-9076.

Abstract | Links | BibTeX

118.

Richter, Robert; Röhr, Merle I S; Zimmermann, Tobias; Petersen, Jens; Heidrich, Christoph; Rahner, Ramon; Moeller, Thomas; Dahl, Jeremy E; Carlson, Robert M K; Mitric, Roland; Rander, Torbjoern; Merli, Andrea.

Laser-induced fluorescence of free diamondoid molecules. Journal Article

Physical Chemistry Chemical Physics, 17 (6), pp. 4739–4749, 2015, ISSN: 1463-9076.

Abstract | Links | BibTeX

2014

117.

Wohlgemuth, Matthias; Miyazaki, Mitsuhiko; Weiler, Martin; Sakai, Makoto; Dopfer, Otto; Fujii, Masaaki; Mitric, Roland.

Solvation Dynamics of a Single Water Molecule Probed by Infrared Spectra-Theory Meets Experiment. Journal Article

Angewandte Chemie, International Edition, 53 (52), pp. 14601–14604, 2014, ISSN: 1433-7851.

Abstract | Links | BibTeX

116.

Humeniuk, Alexander; Mitric, Roland.

Excited states from quantum Monte Carlo in the basis of Slater determinants. Journal Article

Journal of Chemical Physics, 141 (19), pp. 194104/1–194104/13, 2014, ISSN: 0021-9606.

Abstract | Links | BibTeX

115.

Yamamoto, Yo-ichi; Suzuki, Yoshi-ichi; Tomasello, Gaia; Horio, Takuya; Karashima, Shutaro; Mitric, Roland; Suzuki, Toshinori.

Time- and angle-resolved photoemission spectroscopy of hydrated electrons near a liquid water surface. Journal Article

Physical Review Letters, 112 (18), pp. 187603/1–187603/5, 5 pp., 2014, ISSN: 0031-9007.

Abstract | Links | BibTeX

114.

Tomasello, Gaia; Humeniuk, Alexander; Mitric, Roland.

Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging. Journal Article

Journal of Physical Chemistry A, 118 (37), pp. 8437–8445, 2014, ISSN: 1089-5639.

Abstract | Links | BibTeX

113.

Holz, M; Wichmann, J; Mitric, R; Woeste, L; Lindinger, A

Photo-oxidation by laser pulse induced desorption of phthalocyanines. Journal Article

International Journal of Mass Spectrometry, 365-366 , pp. 89–92, 2014, ISSN: 1387-3806.

Abstract | Links | BibTeX

112.

Lisinetskaya, Polina G; Mitric, Roland.

Ab initio simulations of light propagation in silver cluster nanostructures. Journal Article

Physical Review B: Condensed Matter and Materials Physics, 89 (3), pp. 035433/1–035433/13, 2014, ISSN: 1098-0121.

Abstract | Links | BibTeX

111.

Giegerich, Jens; Petersen, Jens; Mitric, Roland; Fischer, Ingo.

Photodissociation dynamics of propargylene, HCCCH. Journal Article

Physical Chemistry Chemical Physics, 16 (13), pp. 6294–6302, 2014, ISSN: 1463-9076.

Abstract | Links | BibTeX

110.

Richter, Robert; Wolter, David; Zimmermann, Tobias; Landt, Lasse; Knecht, Andre; Heidrich, Christoph; Merli, Andrea; Dopfer, Otto; Reiss, Philipp; Ehresmann, Arno; Petersen, Jens; Dahl, Jeremy E; Carlson, Robert M K; Bostedt, Christoph; Moeller, Thomas; Mitric, Roland; Rander, Torbjoern.

Size and shape dependent photoluminescence and excited state decay rates of diamondoids. Journal Article

Physical Chemistry Chemical Physics, 16 (7), pp. 3070–3076, 2014, ISSN: 1463-9076.

Abstract | Links | BibTeX

109.

Sanader, Zeljka; Mitric, Roland; Bonacic-Koutecky, Vlasta; Bellina, Bruno; Antoine, Rodolphe; Dugourd, Philippe.

The nature of electronic excitations at the metal-bioorganic interface illustrated on histidine-silver hybrids. Journal Article

Physical Chemistry Chemical Physics, 16 (3), pp. 1257–1261, 2014, ISSN: 1463-9076.

Abstract | Links | BibTeX

2013

108.

Humeniuk, Alexander; Wohlgemuth, Matthias; Suzuki, Toshinori; Mitric, Roland.

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations. Journal Article

Journal of Chemical Physics, 139 (13), pp. 134104/1–134104/9, 2013, ISSN: 0021-9606.

Abstract | Links | BibTeX

107.

Gell, Lars; Kulesza, Alexander; Petersen, Jens; Röhr, Merle I S; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Tuning Structural and Optical Properties of Thiolate-Protected Silver Clusters by Formation of a Silver Core with Confined Electrons. Journal Article

Journal of Physical Chemistry C, 117 (28), pp. 14824–14831, 2013, ISSN: 1932-7447.

Abstract | Links | BibTeX

106.

Bertorelle, Franck; Hamouda, Ramzi; Rayane, Driss; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe; Gell, Lars; Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Synthesis, characterization and optical properties of low nuclearity liganded silver clusters. Ag31(SG)19 and Ag15(SG)11. Journal Article

Nanoscale, 5 (12), pp. 5637–5643, 2013, ISSN: 2040-3372.

Abstract | Links | BibTeX

105.

Bellina, Bruno; Antoine, Rodolphe; Broyer, Michel; Gell, Lars; Sanader, Zeljka; Mitric, Roland; Bonacic-Koutecky, Vlasta; Dugourd, Philippe.

Formation and characterization of thioglycolic acid-silver cluster complexes. Journal Article

Dalton Transactions, 42 (23), pp. 8328–8333, 2013, ISSN: 1477-9226.

Abstract | Links | BibTeX

104.

Sanader, Zeljka; Brunet, Claire; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Cation induced electrochromism in 2,4-dinitrophenylhydrazine (DNPH): Tuning optical properties of aromatic rings. Journal Article

Chemical Physics Letters, 570 , pp. 22–25, 2013, ISSN: 0009-2614.

Abstract | Links | BibTeX

103.

Röhr, Merle I S; Petersen, Jens; Wohlgemuth, Matthias; Bonacic-Koutecky, Vlasta; Mitric, Roland.

Nonlinear Absorption Dynamics Using Field-Induced Surface Hopping: Zinc Porphyrin in Water. Journal Article

ChemPhysChem, 14 (7), pp. 1377–1386, 2013, ISSN: 1439-4235.

Abstract | Links | BibTeX

102.

Mitric, Roland.

Theoretical chemistry 2012. Light-induced quantum dynamics in complex systems. Journal Article

Nachrichten aus der Chemie, 61 (3), pp. 325–329, 2013, ISSN: 1439-9598.

Abstract | BibTeX

2012

101.

Bellina, Bruno; Compagnon, Isabelle; MacAleese, Luke; Chirot, Fabien; Lemoine, Jerome; Maitre, Philippe; Broyer, Michel; Antoine, Rodolphe; Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta; Dugourd, Philippe.

Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach. Journal Article

Physical Chemistry Chemical Physics, 14 (32), pp. 11433–11440, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

100.

Vogel, M; Kasigkeit, C; Hirsch, K; Langenberg, A; Rittmann, J; Zamudio-Bayer, V; Kulesza, A; Mitric, R; Moeller, T; von Issendorff, B; Lau, J T

2p core-level binding energies of size-selected free silicon clusters: chemical shifts and cluster structure. Journal Article

Physical Review B: Condensed Matter and Materials Physics, 85 (19), pp. 195454/1–195454/5, 2012, ISSN: 1098-0121.

Abstract | Links | BibTeX

99.

Goetze, Jan P; Greco, Claudio; Mitric, Roland; Bonacic-Koutecky, Vlasta; Saalfrank, Peter.

BLUF Hydrogen network dynamics and UV/Vis spectra: A combined molecular dynamics and quantum chemical study. Journal Article

Journal of Computational Chemistry, 33 (28), pp. 2233–2242, 2012, ISSN: 0192-8651.

Abstract | Links | BibTeX

98.

Tomasello, Gaia; Wohlgemuth, Matthias; Petersen, Jens; Mitric, Roland.

Photodynamics of Free and Solvated Tyrosine. Journal Article

Journal of Physical Chemistry B, 116 (30), pp. 8762–8770, 2012, ISSN: 1520-5207.

Abstract | Links | BibTeX

97.

Wichmann, J M; Mitric, R; Weise, C; Holz, M; Lindinger, A

Modification of the secondary structure of angiotensin II by substitution of hydrogen with Cs cations: an experimental and theoretical study. Journal Article

Physical Chemistry Chemical Physics, 14 (26), pp. 9301–9305, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

96.

Bonacic-Koutecky, Vlasta; Kulesza, Alexander; Gell, Lars; Mitric, Roland; Antoine, Rodolphe; Bertorelle, Franck; Hamouda, Ramzi; Rayane, Driss; Broyer, Michel; Tabarin, Thibault; Dugourd, Philippe.

Silver cluster-biomolecule hybrids: from basics towards sensors. Journal Article

Physical Chemistry Chemical Physics, 14 (26), pp. 9282–9290, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

95.

Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Theoretical study of structural and optical properties of noble metal cluster-dipeptide hybrids at defect centers of MgO. Journal Article

Physical Chemistry Chemical Physics, 14 (26), pp. 9330–9335, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

94.

Petersen, Jens; Mitric, Roland.

Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2. Journal Article

Physical Chemistry Chemical Physics, 14 (23), pp. 8299–8306, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

93.

Bruschi, Maurizio; Bertini, Luca; Bonacic-Koutecky, Vlasta; De Gioia, Luca ; Mitric, Roland; Zampella, Giuseppe; Fantucci, Piercarlo.

Speciation of Copper-Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex. Journal Article

Journal of Physical Chemistry B, 116 (22), pp. 6250–6260, 2012, ISSN: 1520-5207.

Abstract | Links | BibTeX

92.

Noessler, Melanie; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Binary Neutral Metal Oxide Clusters with Oxygen Radical Centers for Catalytic Oxidation Reactions: From Cluster Models Toward Surfaces. Journal Article

Journal of Physical Chemistry C, 116 (21), pp. 11570–11574, 2012, ISSN: 1932-7447.

Abstract | Links | BibTeX

91.

Röhr, M I S; Petersen, J; Brunet, C; Antoine, R; Broyer, M; Dugourd, P; Bonacic-Koutecky, V; OHair, R A J; Mitric, R

Synthesis and Spectroscopic Characterization of Diphenylargentate, [(C6H5)2Ag]-. Journal Article

Journal of Physical Chemistry Letters, 3 (9), pp. 1197–1201, 2012, ISSN: 1948-7185.

Abstract | Links | BibTeX

90.

Petersen, Jens; Wohlgemuth, Matthias; Sellner, Bernhard; Bonacic-Koutecky, Vlasta; Lischka, Hans; Mitric, Roland.

Laser pulse trains for controlling excited state dynamics of adenine in water. Journal Article

Physical Chemistry Chemical Physics, 14 (14), pp. 4687–4694, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

89.

Stanzel, Joerg; Neeb, Matthias; Eberhardt, Wolfgang; Lisinetskaya, Polina G; Petersen, Jens; Mitric, Roland.

Switching from molecular to bulk-like dynamics in electronic relaxation of a small gold cluster. Journal Article

Physical Review A: Atomic, Molecular, and Optical Physics, 85 (1-A), pp. 013201/1–013201/6, 2012, ISSN: 1050-2947.

Abstract | Links | BibTeX

88.

Tyo, Eric C; Noessler, Melanie; Rabe, Sabine; Harmon, Christopher L; Mitric, Roland; Bonacic-Koutecky, Vlasta; Castleman, A W

Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation. Journal Article

Physical Chemistry Chemical Physics, 14 (6), pp. 1846–1849, 2012, ISSN: 1463-9076.

Abstract | Links | BibTeX

87.

Megow, Joerg; Zelinskyy, Yaroslav; Roeder, Beate; Kulesza, Alexander; Mitric, Roland; May, Volkhard.

Transient absorption spectra of excitation energy transfer in supramolecular complexes: A mixed quantum-classical description of pheophorbide-a systems. Journal Article

Chemical Physics Letters, 522 , pp. 103–107, 2012, ISSN: 0009-2614.

Abstract | Links | BibTeX

2011

86.

Mitric, Roland; Petersen, Jens; Bonacic-Koutecky, Vlasta.

Multistate nonadiabatic dynamics Journal Article

Advanced Series in Physical Chemistry, 17 (Conical Intersections), pp. 497–568, 2011, ISSN: 0219-1784.

Abstract | BibTeX

85.

Bellina, Bruno; Compagnon, Isabelle; Bertorelle, Franck; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe; Gell, Lars; Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Structural and Optical Properties of Isolated Noble Metal-Glutathione Complexes: Insight into the Chemistry of Liganded Nanoclusters. Journal Article

Journal of Physical Chemistry C, 115 (50), pp. 24549–24554, 2011, ISSN: 1932-7447.

Abstract | Links | BibTeX

84.

Tyo, Eric C; Nossler, Melanie; Harmon, Christopher L; Mitric, Roland; Bonacic-Koutecky, Vlasta; Castleman, A W

Investigating Reactive Superoxide Units Bound to Zirconium Oxide Cations. Journal Article

Journal of Physical Chemistry C, 115 (44), pp. 21559–21566, 2011, ISSN: 1932-7447.

Abstract | Links | BibTeX

83.

Melko, Joshua J; Werner, Ute; Mitric, Roland; Bonacic-Koutecky, Vlasta; Castleman, A W

Electronic Structure Similarities in PbxSby- and SnxBiy- Clusters. Journal Article

Journal of Physical Chemistry A, 115 (37), pp. 10276–10280, 2011, ISSN: 1089-5639.

Abstract | Links | BibTeX

82.

Wohlgemuth, Matthias; Bonacic-Koutecky, Vlasta; Mitric, Roland.

Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water. Journal Article

Journal of Chemical Physics, 135 (5), pp. 054105/1–054105/10, 2011, ISSN: 0021-9606.

Abstract | Links | BibTeX

81.

Brunet, C; Antoine, R; Broyer, M; Dugourd, P; Kulesza, A; Petersen, J; Röhr, M I S; Mitric, R; Bonacic-Koutecky, V; O'Hair, R A J

Structural and Photochemical Properties of Organosilver Reactive Intermediates MeAg2+ and PhAg2+. Journal Article

Journal of Physical Chemistry A, 115 (33), pp. 9120–9127, 2011, ISSN: 1089-5639.

Abstract | Links | BibTeX

80.

Mitric, Roland; Petersen, Jens; Wohlgemuth, Matthias; Werner, Ute; Bonacic-Koutecky, Vlasta.

Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3. Journal Article

Physical Chemistry Chemical Physics, 13 (19), pp. 8690–8696, 2011, ISSN: 1463-9076.

Abstract | Links | BibTeX

79.

Lisinetskaya, Polina G; Mitric, Roland.

Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems. Journal Article

Physical Review A: Atomic, Molecular, and Optical Physics, 83 (3, Pt. B), pp. 033408/1–033408/13, 2011, ISSN: 1050-2947.

Abstract | Links | BibTeX

78.

Tyo, Eric C; Nossler, Melanie; Mitric, Roland; Bonacic-Koutecky, Vlasta; Castleman Jr., A W

Reactivity of stoichiometric titanium oxide cations. Journal Article

Physical Chemistry Chemical Physics, 13 (10), pp. 4243–4249, 2011, ISSN: 1463-9076.

Abstract | Links | BibTeX

77.

Mitric, R; Petersen, J; Kulesza, A; Röhr, M I S; Bonacic-Koutecky, V; Brunet, C; Antoine, R; Dugourd, P; Broyer, M; O'Hair, R A J

Gas-phase synthesis and vibronic action spectroscopy of Ag2H+. Journal Article

Journal of Physical Chemistry Letters, 2 (6), pp. 548–552, 2011, ISSN: 1948-7185.

Abstract | Links | BibTeX

76.

Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta; Bellina, Bruno; Compagnon, Isabelle; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe.

Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag42+ as an Optical Marker for Monitoring Particle Growth. Journal Article

Angewandte Chemie, International Edition, 50 (4), pp. 878–881, S878/1–S878/5, 2011, ISSN: 1433-7851.

Abstract | Links | BibTeX

75.

Popolan, Denisia M; Nossler, Melanie; Mitric, Roland; Bernhardt, Thorsten M; Bonacic-Koutecky, Vlasta.

Tuning Cluster Reactivity by Charge State and Composition: Experimental and Theoretical Investigation of CO Binding Energies to AgnAum+/-(n + m = 3). Journal Article

Journal of Physical Chemistry A, 115 (6), pp. 951–959, 2011, ISSN: 1089-5639.

Abstract | Links | BibTeX

74.

Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Unique optical properties of silver cluster-biochromophore hybrids: Comparison with copper and gold. Journal Article

Chemical Physics Letters, 501 (4-6), pp. 211–214, 2011, ISSN: 0009-2614.

Abstract | Links | BibTeX

73.

Mitric, Roland; Petersen, Jens; Wohlgemuth, Matthias; Werner, Ute; Bonacic-Koutecky, Vlasta; Woeste, Ludger; Jortner, Joshua.

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping. Journal Article

Journal of Physical Chemistry A, 115 (16), pp. 3755–3765, 2011, ISSN: 1089-5639.

Abstract | Links | BibTeX

2010

72.

Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta; Bellina, Bruno; Compagnon, Isabelle; Broyer, Michel; Antoine, Rodolphe; Dugourd, Philippe

Doubly Charged Silver Clusters Stabilized by Tryptophan: Ag(4) (2+) as an Optical Marker for Monitoring Particle Growth Journal Article

Angewandte Chemie (International ed. in English), 2010, ISSN: 1521-3773.

BibTeX

71.

Nossler, Melanie; Mitric, Roland; Bonacic-Koutecky, Vlasta; Johnson, Grant E; Tyo, Eric C; Castleman, Welford Jr A

Generation of oxygen radical centers in binary neutral metal oxide clusters for catalytic oxidation reactions Journal Article

Angewandte Chemie (International ed. in English), 49 (2), pp. 407–410, 2010, ISSN: 1521-3773.

BibTeX

70.

Fuji, Takao; Suzuki, Yoshi-ichi; Horio, Takuya; Suzuki, Toshinori; Mitric, Roland; Werner, Ute; Bonacic-Koutecky, Vlasta.

Ultrafast photodynamics of furan. Journal Article

Journal of Chemical Physics, 133 (23), pp. 234303/1–234303/9, 2010, ISSN: 0021-9606.

Abstract | Links | BibTeX

69.

Barbatti, Mario; Pittner, Jiri; Pederzoli, Marek; Werner, Ute; Mitric, Roland; Bonacic-Koutecky, Vlasta; Lischka, Hans.

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy. Journal Article

Chemical Physics, 375 (1), pp. 26–34, 2010, ISSN: 0301-0104.

Abstract | Links | BibTeX

68.

Petersen, Jens; Mitric, Roland; Bonacic-Koutecky, Vlasta; Wolf, Jean-Pierre; Roslund, Jonathan; Rabitz, Herschel.

How shaped light discriminates nearly identical biochromophores. Journal Article

Physical Review Letters, 105 (7), pp. 073003/1–073003/4, 2010, ISSN: 0031-9007.

Abstract | Links | BibTeX

67.

Popolan, Denisia M; Noessler, Melanie; Mitric, Roland; Bernhardt, Thorsten M; Bonacic-Koutecky, Vlasta.

Composition dependent adsorption of multiple CO molecules on binary silver-gold clusters AgnAum+ (n + m = 5): theory and experiment. Journal Article

Physical Chemistry Chemical Physics, 12 (28), pp. 7865–7873, 2010, ISSN: 1463-9076.

Abstract | Links | BibTeX

66.

Buergel, Christian; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO. Journal Article

Physica Status Solidi B: Basic Solid State Physics, 247 (5), pp. 1099–1108, 2010, ISSN: 0370-1972.

Abstract | Links | BibTeX

65.

Werner, Ute; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Simulation of time resolved photoelectron spectra with Stieltjes imaging illustrated on ultrafast internal conversion in pyrazine. Journal Article

Journal of Chemical Physics, 132 (17), pp. 174301/1–174301/8, 2010, ISSN: 0021-9606.

Abstract | Links | BibTeX

64.

Landt, Lasse; Bostedt, Christoph; Wolter, David; Moeller, Thomas; Dahl, Jeremy E P; Carlson, Robert M K; Tkachenko, Boryslav A; Fokin, Andrey A; Schreiner, Peter R; Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Experimental and theoretical study of the absorption properties of thiolated diamondoids. Journal Article

Journal of Chemical Physics, 132 (14), pp. 144305/1–144305/6, 2010, ISSN: 0021-9606.

Abstract | Links | BibTeX

63.

Noessler, Melanie; Mitric, Roland; Bonacic-Koutecky, Vlasta; Johnson, Grant E; Tyo, Eric C; Castleman Jr., Welford A

Generation of Oxygen Radical Centers in Binary Neutral Metal Oxide Clusters for Catalytic Oxidation Reactions. Journal Article

Angewandte Chemie, International Edition, 49 (2), pp. 407–410, S407/1–S407/2, 2010, ISSN: 1433-7851.

Abstract | Links | BibTeX

2009

62.

Antoine, Rodolphe; Bertorelle, Franck; Broyer, Michel; Compagnon, Isabelle; Dugourd, Philippe; Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Gas-Phase Synthesis and Intense Visible Absorption of Tryptophan-Gold Cations. Journal Article

Angewandte Chemie, International Edition, 48 (42), pp. 7829–7832, S7829/1–S7829/5, 2009, ISSN: 1433-7851.

Abstract | Links | BibTeX

61.

Mitric, Roland; Werner, Ute; Wohlgemuth, Matthias; Seifert, Gotthard; Bonacic-Koutecky, Vlasta.

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method. Journal Article

Journal of Physical Chemistry A, 113 (45), pp. 12700–12705, 2009, ISSN: 1089-5639.

Abstract | Links | BibTeX

60.

Joly, Laure; Antoine, Rodolphe; Albrieux, Florian; Ballivian, Renaud; Broyer, Michel; Chirot, Fabien; Lemoine, Jerome; Dugourd, Philippe; Greco, Claudio; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Optical and Structural Properties of Copper-Oxytocin Dications in the Gas Phase. Journal Article

Journal of Physical Chemistry B, 113 (32), pp. 11293–11300, 2009, ISSN: 1520-6106.

Abstract | Links | BibTeX

59.

Mitric, Roland; Petersen, Jens; Bonacic-Koutecky, Vlasta.

Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics. Journal Article

Physical Review A: Atomic, Molecular, and Optical Physics, 79 (5, Pt. A), pp. 053416/1–053416/6, 2009, ISSN: 1050-2947.

Abstract | Links | BibTeX

58.

Johnson, Grant E; Mitric, Roland; Bonacic-Koutecky, Vlasta; Castleman, A W

Clusters as model systems for investigating nanoscale oxidation catalysis. Journal Article

Chemical Physics Letters, 475 (1-3), pp. 1–9, 2009, ISSN: 0009-2614.

Abstract | Links | BibTeX

57.

Kulesza, A; Mitric, R; Bonacic-Koutecky, V

Silver cluster induced absorption enhancement and conformation control of peptides. Journal Article

European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 52 (1-3), pp. 203–206, 2009, ISSN: 1434-6060.

Abstract | Links | BibTeX

56.

Johnson, Grant E; Mitric, Roland; Noessler, Melanie; Tyo, Eric C; Bonacic-Koutecky, Vlasta; Castleman Jr., A W

Influence of Charge State on Catalytic Oxidation Reactions at Metal Oxide Clusters Containing Radical Oxygen Centers. Journal Article

Journal of the American Chemical Society, 131 (15), pp. 5460–5470, 2009, ISSN: 0002-7863.

Abstract | Links | BibTeX

55.

Kulesza, Alexander; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Silver Cluster Chromophores for Absorption Enhancement of Peptides. Journal Article

Journal of Physical Chemistry A, 113 (16), pp. 3783–3788, 2009, ISSN: 1089-5639.

Abstract | Links | BibTeX

2008

54.

Tabarin, Thibault; Kulesza, Alexander; Antoine, Rodolphe; Mitric, Roland; Broyer, Michel; Dugourd, Philippe; Bonacic-Koutecky, Vlasta.

Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters. Journal Article

Physical Review Letters, 101 (21), pp. 213001/1–213001/4, 2008, ISSN: 0031-9007.

Abstract | Links | BibTeX

53.

Mitric, Roland; Werner, Ute; Bonacic-Koutecky, Vlasta.

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline. Journal Article

Journal of Chemical Physics, 129 (16), pp. 164118/1–164118/9, 2008, ISSN: 0021-9606.

Abstract | Links | BibTeX

52.

Johnson, Grant E; Mitric, Roland; Tyo, Eric C; Bonacic-Koutecky, Vlasta; Castleman, A W

Stoichiometric Zirconium Oxide Cations as Potential Building Blocks for Cluster Assembled Catalysts. Journal Article

Journal of the American Chemical Society, 130 (42), pp. 13912–13920, 2008, ISSN: 0002-7863.

Abstract | Links | BibTeX

51.

Bruschi, Maurizio; De Gioia, Luca ; Mitric, Roland; Bonacic-Koutecky, Vlasta; Fantucci, Piercarlo.

A DFT study of EPR parameters in Cu(II) complexes of the octarepeat region of the prion protein. Journal Article

Physical Chemistry Chemical Physics, 10 (31), pp. 4573–4583, 2008, ISSN: 1463-9076.

Abstract | Links | BibTeX

50.

Werner, Ute; Mitric, Roland; Suzuki, Toshinori; Bonacic-Koutecky, Vlasta.

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine. Journal Article

Chemical Physics, 349 (1-3), pp. 319–324, 2008, ISSN: 0301-0104.

Abstract | Links | BibTeX

49.

Bonacic-Koutecky, Vlasta; Mitric, Roland; Buergel, Christian; Noessler, Melanie.

Ultrafast dynamics in noble metal clusters: The role of internal vibrational redistribution. Journal Article

Chemical Physics, 350 (1-3), pp. 111–117, 2008, ISSN: 0301-0104.

Abstract | Links | BibTeX

48.

Mitric, Roland; Petersen, Jens; Kulesza, Alexander; Bonacic-Koutecky, Vlasta; Tabarin, Thibault; Compagnon, Isabelle; Antoine, Rodolphe; Broyer, Michel; Dugourd, Philippe.

Absorption properties of cationic silver cluster-tryptophan complexes: A model for photoabsorption and photoemission enhancement in nanoparticle-biomolecule systems. Journal Article

Chemical Physics, 343 (2-3), pp. 372–380, 2008, ISSN: 0301-0104.

Abstract | Links | BibTeX

47.

Buergel, Christian; Reilly, Nelly M; Johnson, Grant E; Mitric, Roland; Kimble, Michele L; Castleman Jr., A W; Bonacic-Koutecky, Vlasta.

Influence of Charge State on the Mechanism of CO Oxidation on Gold Clusters. Journal Article

Journal of the American Chemical Society, 130 (5), pp. 1694–1698, 2008, ISSN: 0002-7863.

Abstract | Links | BibTeX

2007

46.

Mitric, R; Werner, U; Buergel, C; Bonacic-Koutecky, V

Dynamical aspects and the role of IVR for the reactivity of noble metal clusters towards molecular oxygen. Journal Article

European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 43 (1-3), pp. 201–204, 2007, ISSN: 1434-6060.

Abstract | Links | BibTeX

45.

Kimble, M L; Moore, N A; Castleman Jr., A W; Buergel, C; Mitric, R; Bonacic-Koutecky, V

Reactivity of anionic gold oxide clusters towards CO: experiment and theory. Journal Article

European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 43 (1-3), pp. 205–208, 2007, ISSN: 1434-6060.

Abstract | Links | BibTeX

44.

Tabarin, T; Antoine, R; Compagnon, I; Broyer, M; Dugourd, P; Mitric, R; Petersen, J; Bonacic-Koutecky, V

Optical absorption of isolated silver cluster-tryptophan: A joint experimental and theoretical study. Journal Article

European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 43 (1-3), pp. 275–278, 2007, ISSN: 1434-6060.

Abstract | Links | BibTeX

43.

Gleitsmann, T; Vaida, M E; Bernhardt, T M; Bonacic-Koutecky, V; Buergel, C; Kuznetsov, A E; Mitric, R

Mass-selected Ag3 clusters soft-landed onto MgO/Mo(100). Femtosecond photoemission and 1st-principles simulations. Journal Article

European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 45 (3), pp. 477–483, 2007, ISSN: 1434-6060.

Abstract | Links | BibTeX

42.

Bonacic-Koutecky, V; Buergel, C; Kronik, L; Kuznetsov, A E; Mitric, R

Optical properties of small silver clusters supported at MgO. Journal Article

European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics, 45 (3), pp. 471–476, 2007, ISSN: 1434-6060.

Abstract | Links | BibTeX

41.

Stanzel, Jorg; Burmeister, Florian; Neeb, Matthias; Eberhardt, Wolfgang; Mitric, Roland; Burgel, Christian; Bonacic-Koutecky, Vlasta.

Size-dependent dynamics in excited states of gold clusters: From oscillatory motion to photoinduced melting. Journal Article

Journal of Chemical Physics, 127 (16), pp. 164312/1–164312/5, 2007, ISSN: 0021-9606.

Abstract | Links | BibTeX

40.

Mitric, Roland; Petersen, Jens; Kulesza, Alexander; Bonacic-Koutecky, Vlasta; Tabarin, Thibault; Compagnon, Isabelle; Antoine, Rodolphe; Broyer, Michel; Dugourd, Philippe.

Photoabsorption and photofragmentation of isolated cationic silver cluster-tryptophan hybrid systems. Journal Article

Journal of Chemical Physics, 127 (13), pp. 134301/1–134301/9, 2007, ISSN: 0021-9606.

Abstract | Links | BibTeX

39.

Mitric, Roland; Bonacic-Koutecky, Vlasta.

Optimal control of mode-selective femtochemistry in multidimensional systems. Journal Article

Physical Review A: Atomic, Molecular, and Optical Physics, 76 (3, Pt. A), pp. 031405/1–031405/4, 2007, ISSN: 1050-2947.

Abstract | Links | BibTeX

38.

Mitric, Roland; Buergel, Christian; Bonacic-Koutecky, Vlasta.

Reactivity-promoting criterion based on internal vibrational energy redistribution. Journal Article

Proceedings of the National Academy of Sciences of the United States of America, 104 (25), pp. 10314–10317, 2007, ISSN: 0027-8424.

Abstract | Links | BibTeX

2006

37.

Kimble, Michele L; Moore, Nelly A; Johnson, Grant E; Castleman Jr., A W; Burgel, Christian; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Joint experimental and theoretical investigations of the reactivity of Au2On- and Au3nO- (n=1-5) with carbon monoxide. Journal Article

Journal of Chemical Physics, 125 (20), pp. 204311/1–204311/14, 2006, ISSN: 0021-9606.

Abstract | Links | BibTeX

36.

Schaefer-Bung, B; Mitric, R; Bonacic-Koutecky, V

Photostabilization of the ultracold Rb2 molecule by optimal control. Journal Article

Journal of Physics B: Atomic, Molecular and Optical Physics, 39 (19), pp. S1043–S1053, 2006, ISSN: 0953-4075.

Abstract | Links | BibTeX

35.

Compagnon, Isabelle; Tabarin, Thibault; Antoine, Rodolphe; Broyer, Michel; Dugourd, Philippe; Mitric, Roland; Petersen, Jens; Bonacic-Koutecky, Vlasta.

Spectroscopy of isolated, mass-selected tryptophan-Ag3 complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems. Journal Article

Journal of Chemical Physics, 125 (16), pp. 164326/1–164326/5, 2006, ISSN: 0021-9606.

Abstract | Links | BibTeX

34.

Springer, Andreas; Buergel, Christian; Boehrsch, Verena; Mitric, Roland; Bonacic-Koutecky, Vlasta; Linscheid, Michael W

The gas-phase chemistry of cis-diammineplatinum(II) complexes: a joint experimental and theoretical study. Journal Article

ChemPhysChem, 7 (8), pp. 1779–1785, 2006, ISSN: 1439-4235.

Abstract | Links | BibTeX

33.

Mitric, Roland; Bonacic-Koutecky, Vlasta; Pittner, Jiri; Lischka, Hans.

Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster. Journal Article

Journal of Chemical Physics, 125 (2), pp. 024303/1–024303/7, 2006, ISSN: 0021-9606.

Abstract | Links | BibTeX

32.

Bonacic-Koutecky, Vlasta; Mitric, Roland; Werner, Ute; Woeste, Ludger; Berry, Stephen. R

Ultrafast dynamics in atomic clusters: analysis and control. Journal Article

Proceedings of the National Academy of Sciences of the United States of America, 103 (28), pp. 10594–10599, 2006, ISSN: 0027-8424.

Abstract | Links | BibTeX

31.

Antoine, Rodolphe; Tabarin, Thibault; Broyer, Michel; Dugourd, Philippe; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Optical properties of gas-phase tryptophan-silver cations: charge transfer from the indole ring to the silver atom. Journal Article

ChemPhysChem, 7 (2), pp. 524–528, 2006, ISSN: 1439-4235.

Abstract | Links | BibTeX

30.

Moore, Nelly A; Mitric, Roland; Justes, Dina R; Bonacic-Koutecky, Vlasta; Castleman Jr., A W

Kinetic Analysis of the Reaction between (V2O5)n=1,2+ and Ethylene. Journal Article

Journal of Physical Chemistry B, 110 (7), pp. 3015–3022, 2006, ISSN: 1520-6106.

Abstract | Links | BibTeX

29.

Buergel, C; Mitric, R; Bonacic-Koutecky, V

Emissive properties of silver particles at silver oxide surface defects. Journal Article

Applied Physics A: Materials Science & Processing, 82 (1), pp. 117–123, 2006, ISSN: 0947-8396.

Abstract | Links | BibTeX

28.

Bonacic-Koutecky, Vlasta; Mitric, Roland; Bernhardt, Thorsten M; Woeste, Ludger; Jortner, Joshua.

Analysis and control of ultrafast dynamics in clusters: Theory and experiment. Journal Article

Advances in Chemical Physics, 132 , pp. 179–246, 2006, ISSN: 0065-2385.

Abstract | BibTeX

27.

Bonacic-Koutecky, V; Mitric, R; Buergel, C; Schaefer-Bung, B

Cluster properties in the regime in which each atom counts. Journal Article

Computational Materials Science, 35 (3), pp. 151–157, 2006, ISSN: 0927-0256.

Abstract | Links | BibTeX

2005

26.

Bonacic-Koutecky, V; Mitric, R; Buergel, C; Noack, H; Hartmann, M; Pittner, J

Tailoring the chemical reactivity and optical properties of clusters by size, structures and lasers. Journal Article

European Physical Journal D: Atomic, Molecular and Optical Physics, 34 (1-3), pp. 113–118, 2005, ISSN: 1434-6060.

Abstract | Links | BibTeX

25.

Bernhardt, Thorsten M; Hagen, Jan; Socaciu, Liana D; Mitric, Roland; Heidenreich, Andreas; Le Roux, Jerome ; Popolan, Denisia; Vaida, Mihai; Woeste, Ludger; Bonacic-Koutecky, Vlasta; Jortner, Joshua.

Femtosecond time-resolved geometry relaxation and ultrafast intramolecular energy redistribution in Ag2Au. Journal Article

ChemPhysChem, 6 (2), pp. 243–253, 2005, ISSN: 1439-4235.

Abstract | Links | BibTeX

24.

Bonacic-Koutecky, Vlasta; Mitric, Roland.

Theoretical Exploration of Ultrafast Dynamics in Atomic Clusters: Analysis and Control. Journal Article

Chemical Reviews (Washington, DC, United States), 105 (1), pp. 11–65, 2005, ISSN: 0009-2665.

Abstract | Links | BibTeX

2004

23.

Sieber, Christoph; Buttet, Jean; Harbich, Wolfgang; Felix, Christian; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Isomer-specific spectroscopy of metal clusters trapped in a matrix: Ag9. Journal Article

Physical Review A: Atomic, Molecular, and Optical Physics, 70 (4), pp. 041201/1–041201/4, 2004, ISSN: 1050-2947.

Abstract | Links | BibTeX

22.

Heitz, M -C; Durand, G; Spiegelman, F; Meier, C; Mitric, R; Bonacic-Koutecky, V

Ultrafast excited state dynamics of the Na3F cluster: Quantum wave packet and classical trajectory calculations compared to experimental results. Journal Article

Journal of Chemical Physics, 121 (20), pp. 9906–9916, 2004, ISSN: 0021-9606.

Abstract | Links | BibTeX

21.

Durand, G; Heitz, M -C; Spiegelman, F; Meier, C; Mitric, R; Bonacic-Koutecky, V; Pittner, J

Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F. Journal Article

Journal of Chemical Physics, 121 (20), pp. 9898–9905, 2004, ISSN: 0021-9606.

Abstract | Links | BibTeX

20.

Bonacic-Koutecky, V; Mitric, R; Hartmann, M; Pittner, J

Theoretical approach for simulation of femtosecond spectra: New strategies for optimal control of complex systems. Journal Article

International Journal of Quantum Chemistry, 99 (4), pp. 408–420, 2004, ISSN: 0020-7608.

Abstract | Links | BibTeX

19.

Schaefer-Bung, Boris; Mitric, Roland; Bonacic-Koutecky, Vlasta; Bartelt, Andreas; Lupulescu, Cosmin; Lindinger, Albrecht; Vajda, Stefan; Weber, Stefan M; Woeste, Ludger.

Optimal Control of Ionization Processes in NaK: Comparison between Theory and Experiment. Journal Article

Journal of Physical Chemistry A, 108 (19), pp. 4175–4179, 2004, ISSN: 1089-5639.

Abstract | Links | BibTeX

18.

Hagen, Jan; Socaciu, Liana D; Le Roux, Jerome ; Popolan, Denisia; Bernhardt, Thorsten M; Woeste, Ludger; Mitric, Roland; Noack, Holger; Bonacic-Koutecky, Vlasta.

Cooperative Effects in the Activation of Molecular Oxygen by Anionic Silver Clusters. Journal Article

Journal of the American Chemical Society, 126 (11), pp. 3442–3443, 2004, ISSN: 0002-7863.

Abstract | Links | BibTeX

17.

Kimble, Michele L; Castleman Jr., Welford A; Mitric, Roland; Buergel, Christian; Bonacic-Koutecky, Vlasta.

Reactivity of Atomic Gold Anions toward Oxygen and the Oxidation of CO: Experiment and Theory. Journal Article

Journal of the American Chemical Society, 126 (8), pp. 2526–2535, 2004, ISSN: 0002-7863.

Abstract | Links | BibTeX

2003

16.

Hrenar, T; Mitric, R; Meic, Z; Meier, H; Stalmach, U

Vibrational spectra and DFT calculations of PPV-oligomers. Journal Article

Journal of Molecular Structure, 661-662 , pp. 33–40, 2003, ISSN: 0022-2860.

Abstract | Links | BibTeX

15.

Fielicke, Andre; Mitric, Roland; Meijer, Gerard; Bonacic-Koutecky, Vlasta; Von Helden, Gert.

The Structures of Vanadium Oxide Cluster-Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study. Journal Article

Journal of the American Chemical Society, 125 (51), pp. 15716–15717, 2003, ISSN: 0002-7863.

Abstract | Links | BibTeX

14.

Justes, D R; Castleman Jr., A W; Mitric, R; Bonacic-Koutecky, V

V2O5+ reaction with C2H4: Theoretical considerations of experimental findings. Journal Article

European Physical Journal D: Atomic, Molecular and Optical Physics, 24 (1-3), pp. 331–334, 2003, ISSN: 1434-6060.

Abstract | Links | BibTeX

13.

Mitric, R; Hartmann, M; Pittner, J; Bonacic-Koutecky, V

New strategy for optimal control of femtosecond pump-dump processes applicable to systems of moderate complexity. Journal Article

European Physical Journal D: Atomic, Molecular and Optical Physics, 24 (1-3), pp. 177–180, 2003, ISSN: 1434-6060.

Abstract | Links | BibTeX

12.

Chekmarev, S F; Mitric, R; Bonacic-Koutecky, V

Kinetics and equilibrium of small metallic clusters: Ab initio confinement molecular dynamics study of Au4. Journal Article

European Physical Journal D: Atomic, Molecular and Optical Physics, 24 (1-3), pp. 45–48, 2003, ISSN: 1434-6060.

Abstract | Links | BibTeX

11.

Mitric, R; Buergel, C; Burda, J; Bonacic-Koutecky, V; Fantucci, P

Structural properties and reactivity of bimetallic silver-gold clusters. Journal Article

European Physical Journal D: Atomic, Molecular and Optical Physics, 24 (1-3), pp. 41–44, 2003, ISSN: 1434-6060.

Abstract | Links | BibTeX

10.

Wallace, William T; Wyrwas, Richard B; Whetten, Robert L; Mitric, Roland; Bonacic-Koutecky, Vlasta.

Oxygen Adsorption on Hydrated Gold Cluster Anions: Experiment and Theory. Journal Article

Journal of the American Chemical Society, 125 (27), pp. 8408–8414, 2003, ISSN: 0002-7863.

Abstract | Links | BibTeX

9.

Justes, Dina R; Mitric, Roland; Moore, Nelly A; Bonacic-Koutecky, Vlasta; Castleman Jr., Welford A

Theoretical and Experimental Consideration of the Reactions between VxOy+ and Ethylene. Journal Article

Journal of the American Chemical Society, 125 (20), pp. 6289–6299, 2003, ISSN: 0002-7863.

Abstract | Links | BibTeX

2002

8.

Meic, Zlatko; Hrenar, Tomica; Mitric, Roland.

Dependence of calculated vibrational dynamics in trans-stilbene on the choice of DFT functionals. Journal Article

Glasnik na Hemicarite i Tehnolozite na Makedonija, 21 (2), pp. 161–164, 2002, ISSN: 0350-0136.

Abstract | BibTeX

7.

Mitric, Roland; Hartmann, Michael; Pittner, Jiri; Bonacic-Koutecky, Vlasta.

New strategy for optimal control of femtosecond pump-dump processes. Journal Article

Journal of Physical Chemistry A, 106 (44), pp. 10477–10481, 2002, ISSN: 1089-5639.

Abstract | Links | BibTeX

6.

Bonacic-Koutecky, Vlasta; Burda, Jaroslav; Mitric, Roland; Ge, Maofa; Zampella, Giuseppe; Fantucci, Piercarlo.

Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters. Journal Article

Journal of Chemical Physics, 117 (7), pp. 3120–3131, 2002, ISSN: 0021-9606.

Abstract | Links | BibTeX

2001

5.

Bonacic-Koutecky, Vlasta; Veyret, Vincent; Mitric, Roland.

Ab initio study of the absorption spectra of Agn (n=5-8) clusters. Journal Article

Journal of Chemical Physics, 115 (22), pp. 10450–10460, 2001, ISSN: 0021-9606.

Abstract | Links | BibTeX

4.

Hartmann, M; Mitric, R; Stanca, B; Bonacic-Koutecky, V

Theoretical investigation of the ultrafast NeNePo spectroscopy of Au4 and Ag4 Clusters. Journal Article

European Physical Journal D: Atomic, Molecular and Optical Physics, 16 (1-3), pp. 151–155, 2001, ISSN: 1434-6060.

Abstract | Links | BibTeX

3.

Mitric, R; Hartmann, M; Stanca, B; Bonacic-Koutecky, V; Fantucci, P

Ab Initio Adiabatic Dynamics Combined with Wigner Distribution Approach to Femtosecond Pump-Probe Negative Ion to Neutral to Positive Ion (NeNePo) Spectroscopy of Ag2Au, Ag4, and Au4 Clusters. Journal Article

Journal of Physical Chemistry A, 105 (39), pp. 8892–8905, 2001, ISSN: 1089-5639.

Abstract | Links | BibTeX

0000

2.

Wohlgemuth, Matthias; Mitric, Roland

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping Journal Article Forthcoming

Phys. Chem. Chem. Phys. (2020), Advance Article, Forthcoming.

Links | BibTeX

1.

Hirsch, Florian; Pachner, Kai; Fischer, Ingo; Issler, Kevin; Petersen, Jens; Mitric, Roland; Bakels, Sjors; Rijs, Anouk

Do Xylylenes isomerize in Pyrolysis? Journal Article Forthcoming

ChemPhysChem (2020), Advance Article, Forthcoming.

Links | BibTeX