ChemPhysChem

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Variable‐Temperature IR Spectroscopic and Theoretical Studies on CO2 Adsorbed in Zeolite K‐FER
ChemPhysChem - Tập 12 Số 8 - Trang 1435-1443 - 2011
C. Otero Areán, M. Rodrı́guez Delgado, Gabriel Fiol Bibiloni, Ota Bludský, Petr Nachtigall
AbstractAdsorption of CO2 in K‐FER zeolite is investigated by a combination of variable‐temperature IR spectroscopy and periodic DFT calculations augmented for description of dispersion interactions. Calculated adsorption enthalpies for CO2 adsorption complexes on single extra‐framework K+ sites and on ...... hiện toàn bộ
Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
ChemPhysChem - Tập 13 Số 2 - Trang 488-495 - 2012
Miroslav Rubeš, Lukáš Grajciar, Ota Bludský, Andrew D. Wiersum, Philip L. Llewellyn, Petr Nachtigall
AbstractThe adsorption of CO in metal–organic framework CuBTC material is investigated by a combination of theoretical and experimental approaches. The adsorption enthalpy of CO on CuBTC determined experimentally to be −29 kJ mol−1 at the zero‐coverage limit is in very good agreement with the adsorption enthalpy calculated at the combined DFT–a...... hiện toàn bộ
Computational and Variable‐Temperature Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on Zeolite Ca‐A
ChemPhysChem - Tập 10 Số 7 - Trang 1058-1065 - 2009
Angeles Pulido, Petr Nachtigall, M. Rodrı́guez Delgado, C. Otero Areán
AbstractBridged Ca2+⋅⋅⋅CO⋅⋅⋅Ca2+ complexes are formed on dual‐cation sites, constituted by a pair of nearby Ca2+ cations, when CO is adsorbed on zeolite Ca‐A. Two types of such species can ...... hiện toàn bộ
From Double‐Four‐Ring Germanosilicates to New Zeolites: In Silico Investigation
ChemPhysChem - Tập 15 Số 14 - Trang 2972-2976 - 2014
Michal Trachta, Ota Bludský, Jiřı́ Čejka, Russell E. Morris, Petr Nachtigall
AbstractTo date, the majority of zeolites have been prepared by the solvothermal route using organic structure directing agents. Two new zeolites with structural codes PCR and OKO were recently prepared from UTL germanosilicate by removal of the double‐four ring (D4R) connecting the dense two‐dimensional layers [Nature Chem. 2013, 5, 628]. Th...... hiện toàn bộ
Investigation of the Benzene–Naphthalene and Naphthalene–Naphthalene Potential Energy Surfaces: DFT/CCSD(T) Correction Scheme
ChemPhysChem - Tập 9 Số 12 - Trang 1702-1708 - 2008
Miroslav Rubeš, Ota Bludský, Petr Nachtigall
AbstractThe potential energy surfaces of the naphthalene dimer and benzene–naphthalene complexes are investigated using the recently developed DFT/CCSD(T) correction scheme [J. Chem. Phys. 2008, 128, 114 102]. One and three minima are located on the PES of the benzene–naphthalene and the n...... hiện toàn bộ
Synergistic Role of B and F Dopants in Promoting the Photocatalytic Activity of Rutile TiO2
ChemPhysChem - Tập 12 Số 12 - Trang 2221-2224 - 2011
Maria Fittipaldi, Valentina Gombac, Alberto Gasparotto, Chiara Deiana, Gianpiero Adami, Davide Barreca, Tiziano Montini, Gianmario Martra, Dante Gatteschi, Paolo Fornasiero
In Situ Analysis of the Zn(S,O) Buffer Layer Preparation for Chalcopyrite Solar Cells by Zn L‐edge X‐Ray Absorption Spectroscopy
ChemPhysChem - Tập 10 Số 3 - Trang 532-535 - 2009
Iver Lauermann, Timo Kropp, Damien Vottier, A. Ennaoui, W. Eberhardt, Emad F. Aziz
AbstractBridging the gap between high‐vacuum soft X‐ray absorption spectroscopy and real systems under ambient conditions probes chemical reactions in situ during deposition and annealing processes. The origin of highly efficient buffer layers in Zn(S,O) is the complex formation between Zn2+ and the SC group of thiourea ...... hiện toàn bộ
Influence of Molecular Order on the Local Work Function of Nanographene Architectures: A Kelvin‐Probe Force Microscopy Study
ChemPhysChem - Tập 6 Số 11 - Trang 2371-2375 - 2005
Vincenzo Palermo, Matteo Palma, Željko Tomović, Mark D. Watson, R. Friedlein, Kläus Müllen, Paolo Samorı́
AbstractWe report a Kelvin‐probe force microscopy (KPFM) investigation on the structural and electronic properties of different submicron‐scale supramolecular architectures of a synthetic nanographene, including extended layers, percolated networks and broken patterns grown from solutions at surfaces. This study made it possible to determine the local ...... hiện toàn bộ
Alternative Low‐Energy Mechanisms for Isotopic Exchange in Gas‐Phase D2O–H+(H2O)n Reactions
ChemPhysChem - Tập 7 Số 4 - Trang 894-903 - 2006
Massimo Mella, Alessandro Ponti
AbstractMolecular‐dynamics (MD) trajectories and high‐level ab initio methods have been used to study the low‐energy mechanism for D2O–H+(H2O)n reactions. At low collisional energies, MD simulations show that the collisional complexes are long‐lived and un...... hiện toàn bộ
A New Heptanuclear Dendritic Ruthenium(II) Complex Featuring Photoinduced Energy Transfer Across High‐Energy Subunits
ChemPhysChem - Tập 6 Số 1 - Trang 129-138 - 2005
Fausto Puntoriero, Scolastica Serroni, Maurilio Galletta, Alberto Juris, Antonino Licciardello, Claudio Chiorboli, Sebastiano Campagna, Franco Scandola
AbstractThe new heptanuclear ruthenium(II) dendron, [Cl2Ru{(μ‐2,3‐dpp)Ru[(μ‐2,3‐dpp)Ru(bpy)2]2}2](PF6)12 (1; 2,3‐dpp=2,3‐bis(2′‐pyridyl)pyrazine; bpy=2,2′‐bipyridine), was prepared by me...... hiện toàn bộ
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