| Year |
Citation |
Score |
| 2023 |
Lei C, Erlebach A, Brivio F, Grajciar L, Tošner Z, Heard CJ, Nachtigall P. Correction: The need for modelling of Al NMR in zeolites: the effect of temperature, topology and water. Chemical Science. 14: 13987. PMID 38075654 DOI: 10.1039/d3sc90195e |
0.708 |
|
| 2023 |
Lei C, Erlebach A, Brivio F, Grajciar L, Tošner Z, Heard CJ, Nachtigall P. The need for modelling of Al NMR in zeolites: the effect of temperature, topology and water. Chemical Science. 14: 9101-9113. PMID 37655014 DOI: 10.1039/d3sc02492j |
0.724 |
|
| 2023 |
Jin M, Ravi M, Lei C, Heard CJ, Brivio F, Tošner Z, Grajciar L, van Bokhoven JA, Nachtigall P. Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum. Angewandte Chemie (International Ed. in English). e202306183. PMID 37283089 DOI: 10.1002/anie.202306183 |
0.729 |
|
| 2021 |
Li S, He J, Nachtigall P, Grajciar L, Brivio F. Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity Journal of Materials Chemistry C. 9: 3122-3128. DOI: 10.1039/D1TC00096A |
0.494 |
|
| 2020 |
Heard CJ, Grajciar L, Uhlík F, Shamzhy M, Opanasenko M, Čejka J, Nachtigall P. Zeolite (In)Stability under Aqueous or Steaming Conditions. Advanced Materials (Deerfield Beach, Fla.). e2003264. PMID 32780912 DOI: 10.1002/Adma.202003264 |
0.322 |
|
| 2020 |
Lyu P, Nachtigall P. Systematic computational investigation of an Ni3Fe catalyst for the OER Catalysis Today. 345: 220-226. DOI: 10.1016/J.Cattod.2019.09.049 |
0.301 |
|
| 2020 |
He J, Lyu P, Nachtigall P. Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting Catalysis Today. 340: 178-182. DOI: 10.1016/J.Cattod.2018.10.012 |
0.568 |
|
| 2019 |
Li S, He J, Nachtigall P, Grajciar L, Brivio F. Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization. Physical Chemistry Chemical Physics : Pccp. PMID 31728461 DOI: 10.1039/C9Cp05638F |
0.762 |
|
| 2019 |
Heard CJ, Grajciar L, Rice CM, Pugh SM, Nachtigall P, Ashbrook SE, Morris RE. Fast room temperature lability of aluminosilicate zeolites. Nature Communications. 10: 4690. PMID 31619677 DOI: 10.1038/S41467-019-12752-Y |
0.335 |
|
| 2019 |
Heard CJ, Grajciar L, Nachtigall P. The effect of water on the validity of Löwenstein's rule. Chemical Science. 10: 5705-5711. PMID 31293755 DOI: 10.1039/C9Sc00725C |
0.327 |
|
| 2019 |
H. Mohideen MI, Lei C, Tuček J, Malina O, Brivio F, Kasneryk V, Huang Z, Mazur M, Zou X, Nachtigall P, Čejka J, Morris RE. Magneto-structural correlations of novel kagomé-type metal organic frameworks Journal of Materials Chemistry C. 7: 6692-6697. DOI: 10.1039/C9Tc01053J |
0.724 |
|
| 2019 |
Lyu P, Ertl M, Heard CJ, Grajciar L, Radha AV, Martin T, Breu J, Nachtigall P. Structure Determination of the Oxygen Evolution Catalyst Mössbauerite Journal of Physical Chemistry C. 123: 25157-25165. DOI: 10.1021/Acs.Jpcc.9B06061 |
0.305 |
|
| 2019 |
Thang HV, Vaculík J, Přech J, Kubů M, Čejka J, Nachtigall P, Bulánek R, Grajciar L. The Brønsted acidity of three- and two-dimensional zeolites Microporous and Mesoporous Materials. 282: 121-132. DOI: 10.1016/J.Micromeso.2019.03.033 |
0.341 |
|
| 2018 |
Schwarz D, Acharjya A, Ichangi A, Kochergin YS, Lyu P, Opanasenko MV, Tarábek J, Vacek Chocholoušová J, Vacek J, Schmidt J, Nachtigall P, Thomas A, Bojdys MJ. Tuning the porosity and photocatalytic performance of triazine-based graphdiyene polymers via polymorphism. Chemsuschem. PMID 30335905 DOI: 10.1002/Cssc.201802034 |
0.307 |
|
| 2018 |
Grajciar L, Heard CJ, Bondarenko AA, Polynski MV, Meeprasert J, Pidko EA, Nachtigall P. Towards operando computational modeling in heterogeneous catalysis. Chemical Society Reviews. PMID 30204184 DOI: 10.1039/C8Cs00398J |
0.319 |
|
| 2018 |
Liu J, Lyu P, Zhang Y, Nachtigall P, Xu Y. New Layered Triazine Framework/Exfoliated 2D Polymer with Superior Sodium-Storage Properties. Advanced Materials (Deerfield Beach, Fla.). PMID 29359817 DOI: 10.1002/Adma.201705401 |
0.3 |
|
| 2018 |
Rubeš M, Trachta M, Koudelková E, Bulánek R, Klimeš J, Nachtigall P, Bludský O. Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H-FER Zeolite Journal of Physical Chemistry C. 122: 26088-26095. DOI: 10.1021/Acs.Jpcc.8B08935 |
0.347 |
|
| 2017 |
Schwarz D, Noda Y, Klouda J, Schwarzová-Pecková K, Tarábek J, Rybáček J, Janoušek J, Simon F, Opanasenko MV, Čejka J, Acharjya A, Schmidt J, Selve S, Reiter-Scherer V, Severin N, ... ... Nachtigall P, et al. Twinned Growth of Metal-Free, Triazine-Based Photocatalyst Films as Mixed-Dimensional (2D/3D) van der Waals Heterostructures. Advanced Materials (Deerfield Beach, Fla.). PMID 28859235 DOI: 10.1002/Adma.201703399 |
0.577 |
|
| 2017 |
Schwarz D, Kochergin YS, Acharja A, Ichangi A, Opanasenko MV, Čejka J, Lappan U, Arki P, He J, Schmidt J, Nachtigall P, Thomas A, Bojdys MJ. Tailored band gaps in sulphur and nitrogen containing porous donor-acceptor polymers (SNPs). Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28727178 DOI: 10.1002/Chem.201703332 |
0.544 |
|
| 2017 |
He J, Li X, Lyu P, Nachtigall P. Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer. Nanoscale. PMID 28124718 DOI: 10.1039/C6Nr08522A |
0.557 |
|
| 2017 |
Lyu P, He J, Nachtigall P. Theoretical investigation of CO catalytic oxidation by a Fe–PtSe2 monolayer Rsc Advances. 7: 19630-19638. DOI: 10.1039/C6Ra27528A |
0.561 |
|
| 2017 |
Ho TV, Nachtigall P, Grajciar L. The Lewis acidity of three- and two-dimensional zeolites: The effect of framework topology Catalysis Today. 304: 12-21. DOI: 10.1016/J.Cattod.2017.06.025 |
0.337 |
|
| 2017 |
Morales-García Á, He J, Lyu P, Nachtigall P. Exploring the stability and reactivity of Ni 2 P and Mo 2 C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches Biomass Conversion and Biorefinery. 7: 377-383. DOI: 10.1007/S13399-017-0278-2 |
0.585 |
|
| 2017 |
Engelhardt J, Lyu P, Nachtigall P, Schüth F, García ÁM. The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study Chemcatchem. 9: 1985-1991. DOI: 10.1002/Cctc.201700181 |
0.345 |
|
| 2016 |
Thang HV, Frolich K, Shamzhy M, Eliášová P, Rubeš M, Čejka J, Bulánek R, Nachtigall P. The effect of the zeolite pore size on the Lewis acid strength of extra-framework cations. Physical Chemistry Chemical Physics : Pccp. 18: 18063-73. PMID 27326803 DOI: 10.1039/C6Cp03343A |
0.301 |
|
| 2016 |
Mazur M, Wheatley PS, Navarro M, Roth WJ, Položij M, Mayoral A, Eliášová P, Nachtigall P, Čejka J, Morris RE. Synthesis of 'unfeasible' zeolites. Nature Chemistry. 8: 58-62. PMID 26673264 DOI: 10.1038/Nchem.2374 |
0.308 |
|
| 2016 |
He J, Lyu P, Nachtigall P. New two-dimensional Mn-based MXenes with room-temperature ferromagnetism and half-metallicity Journal of Materials Chemistry C. 4: 11143-11149. DOI: 10.1039/C6Tc03917K |
0.584 |
|
| 2016 |
He J, Lyu P, Sun LZ, García ÁM, Nachtigall P. High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes Journal of Materials Chemistry C. 4: 6500-6509. DOI: 10.1039/C6Tc01287F |
0.552 |
|
| 2016 |
He J, Ma S, Lyu P, Nachtigall P. Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers Journal of Materials Chemistry C. 4: 2518-2526. DOI: 10.1039/C6Tc00409A |
0.603 |
|
| 2016 |
He J, Morales-García Á, Bludský O, Nachtigall P. The surface stability and equilibrium crystal morphology of Ni2P nanoparticles and nanowires from an ab initio atomistic thermodynamic approach Crystengcomm. 18: 3808-3818. DOI: 10.1039/C6Ce00584E |
0.551 |
|
| 2016 |
Keller TC, Položij M, Puértolas B, Thang HV, Nachtigall P, Pérez-Ramírez J. Understanding the Structure of Cationic Sites in Alkali Metal-Grafted USY Zeolites Journal of Physical Chemistry C. 120: 4954-4960. DOI: 10.1021/Acs.Jpcc.5B12413 |
0.384 |
|
| 2016 |
Rubeš M, He J, Nachtigall P, Bludský O. Direct hydrodeoxygenation of phenol over carbon-supported Ru catalysts: A computational study Journal of Molecular Catalysis a: Chemical. 423: 300-307. DOI: 10.1016/J.Molcata.2016.07.007 |
0.578 |
|
| 2016 |
Rubeš M, He J, Nachtigall P, Bludský O. Palladium clusters on graphene support: An ab initio study Chemical Physics Letters. 646: 56-63. DOI: 10.1016/J.Cplett.2015.12.065 |
0.548 |
|
| 2015 |
Grajciar L, Nachtigall P, Bludský O, Rubeš M. Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs Journal of Chemical Theory and Computation. 11: 230-238. PMID 26574221 DOI: 10.1021/Ct500711Z |
0.374 |
|
| 2015 |
Voorde BVd, Hezinová M, Lannoeye J, Vandekerkhove A, Marszalek B, Gil B, Beurroies I, Nachtigall P, Vos DD. Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation Physical Chemistry Chemical Physics. 17: 10759-10766. PMID 25811930 DOI: 10.1039/C5Cp01063B |
0.344 |
|
| 2015 |
Zukal A, Opanasenko M, Rubeš M, Nachtigall P, Jagiello J. Adsorption of pentane isomers on metal-organic frameworks Cu-BTC and Fe-BTC Catalysis Today. 243: 69-75. DOI: 10.1016/J.Cattod.2014.07.003 |
0.35 |
|
| 2014 |
Trachta M, Bludský O, ?ejka J, Morris RE, Nachtigall P. From double-four-ring germanosilicates to new zeolites: in silico investigation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 2972-6. PMID 25048804 DOI: 10.1002/Cphc.201402358 |
0.31 |
|
| 2014 |
Thang HV, Rubeš M, Bludský O, Nachtigall P. Computational investigation of the Lewis acidity in three-dimensional and corresponding two-dimensional zeolites: UTL vs IPC-1P. The Journal of Physical Chemistry. A. 118: 7526-34. PMID 24697515 DOI: 10.1021/Jp501089N |
0.356 |
|
| 2014 |
Arean CO, Delgado MR, Nachtigall P, Thang HV, Rubeš M, Bulánek R, Chlubná-Eliášová P. Measuring the Brønsted acid strength of zeolites--does it correlate with the O-H frequency shift probed by a weak base? Physical Chemistry Chemical Physics : Pccp. 16: 10129-41. PMID 24549190 DOI: 10.1039/C3Cp54738H |
0.331 |
|
| 2014 |
Thang HV, Grajciar L, Nachtigall P, Bludský O, Areán CO, Frýdová E, Bulánek R. Adsorption Of Co2 In Fau Zeolites: Effect Of Zeolite Composition Catalysis Today. 227: 50-56. DOI: 10.1016/J.Cattod.2013.10.036 |
0.369 |
|
| 2014 |
Hermann J, Trachta M, Nachtigall P, Bludský O. Theoretical investigation of layered zeolite frameworks: Surface properties of 2D zeolites Catalysis Today. 227: 2-8. DOI: 10.1016/J.Cattod.2013.09.016 |
0.703 |
|
| 2014 |
Položij M, Rubeš M, Čejka J, Nachtigall P. Catalysis by Dynamically Formed Defects in a Metal–Organic Framework Structure: Knoevenagel Reaction Catalyzed by Copper Benzene‐1,3,5‐tricarboxylate Chemcatchem. 6: 2821-2824. DOI: 10.1002/Cctc.201402411 |
0.355 |
|
| 2013 |
Roth WJ, Nachtigall P, Morris RE, Wheatley PS, Seymour VR, Ashbrook SE, Chlubná P, Grajciar L, Položij M, Zukal A, Shvets O, Cejka J. A family of zeolites with controlled pore size prepared using a top-down method. Nature Chemistry. 5: 628-33. PMID 23787755 DOI: 10.1038/Nchem.1662 |
0.31 |
|
| 2013 |
Pérez-Mayoral E, Matos I, Nachtigall P, Položij M, Fonseca I, Vitvarová-Procházková D, Čejka J. Intramolecular hydroalkoxylation of non-activated C=C bonds catalysed by zeolites: an experimental and theoretical study. Chemsuschem. 6: 1021-30. PMID 23703734 DOI: 10.1002/Cssc.201300173 |
0.343 |
|
| 2013 |
Opanasenko M, Dhakshinamoorthy A, Shamzhy M, Nachtigall P, Horáček M, Garcia H, Čejka J. Comparison of the catalytic activity of MOFs and zeolites in Knoevenagel condensation Catalysis Science & Technology. 3: 500-507. DOI: 10.1039/C2Cy20586F |
0.306 |
|
| 2013 |
Rubeš M, Wiersum AD, Llewellyn PL, Grajciar L, Bludský O, Nachtigall P. Adsorption of Propane and Propylene on CuBTC Metal–Organic Framework: Combined Theoretical and Experimental Investigation Journal of Physical Chemistry C. 117: 11159-11167. DOI: 10.1021/Jp401600V |
0.36 |
|
| 2013 |
Shvets OV, Nachtigall P, Roth WJ, Cejka J. UTL zeolite and the way beyond Microporous and Mesoporous Materials. 182: 229-238. DOI: 10.1016/J.Micromeso.2013.03.023 |
0.305 |
|
| 2013 |
Položij M, Pérez-Mayoral E, Čejka J, Hermann J, Nachtigall P. Theoretical investigation of the Friedländer reaction catalysed by CuBTC: Concerted effect of the adjacent Cu2+ sites Catalysis Today. 204: 101-107. DOI: 10.1016/J.Cattod.2012.08.025 |
0.698 |
|
| 2012 |
Grajciar L, Čejka J, Zukal A, Otero Areán C, Turnes Palomino G, Nachtigall P. Controlling the adsorption enthalpy of CO(2) in zeolites by framework topology and composition. Chemsuschem. 5: 2011-22. PMID 22887989 DOI: 10.1002/Cssc.201200270 |
0.361 |
|
| 2012 |
Pérez-Mayoral E, Musilová Z, Gil B, Marszalek B, Položij M, Nachtigall P, Čejka J. Synthesis of quinolines via Friedländer reaction catalyzed by CuBTC metal-organic-framework. Dalton Transactions (Cambridge, England : 2003). 41: 4036-44. PMID 22293862 DOI: 10.1039/C2Dt11978A |
0.338 |
|
| 2012 |
Nachtigall P, Delgado MR, Nachtigallova D, Arean CO. The nature of cationic adsorption sites in alkaline zeolites--single, dual and multiple cation sites. Physical Chemistry Chemical Physics : Pccp. 14: 1552-69. PMID 22193344 DOI: 10.1039/C2Cp23237E |
0.351 |
|
| 2012 |
Rubeš M, Grajciar L, Bludský O, Wiersum AD, Llewellyn PL, Nachtigall P. Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF Chemphyschem. 13: 488-495. PMID 22170696 DOI: 10.1002/Cphc.201100602 |
0.406 |
|
| 2012 |
Nachtigall P, Grajciar L, Pérez-Pariente J, Pinar AB, Zukal A, Čejka J. Control of CO2 adsorption heats by the Al distribution in FER zeolites. Physical Chemistry Chemical Physics : Pccp. 14: 1117-20. PMID 22134383 DOI: 10.1039/C1Cp22816A |
0.302 |
|
| 2012 |
Nachtigall P, Delgado MR, Nachtigallova D, Arean CO. Reply to the ‘Comment on “The nature of cationic adsorption sites in alkaline zeolites—single, dual and multiple cation sites”' by O. Cairon, Phys. Chem. Chem. Phys., 2012, 14, DOI: 10.1039/c2cp40963a Physical Chemistry Chemical Physics. 14: 10353-10354. DOI: 10.1039/C2Cp41571B |
0.332 |
|
| 2012 |
Nachtigall P. Adsorption of CO2 in Zeolites: Controlling the Interaction Energy by Zeolite Topology and Composition Chemie Ingenieur Technik. 84: 1428-1428. DOI: 10.1002/Cite.201250569 |
0.301 |
|
| 2011 |
Kysilka J, Rubeš M, Grajciar L, Nachtigall P, Bludský O. Accurate description of argon and water adsorption on surfaces of graphene-based carbon allotropes. Journal of Physical Chemistry A. 115: 11387-11393. PMID 21809813 DOI: 10.1021/Jp205330N |
0.331 |
|
| 2011 |
Areán CO, Delgado MR, Bibiloni GF, Bludský O, Nachtigall P. Variable-temperature IR spectroscopic and theoretical studies on CO2 adsorbed in zeolite K-FER. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1435-43. PMID 21344603 DOI: 10.1002/Cphc.201000995 |
0.336 |
|
| 2011 |
Chen L, Grajciar L, Nachtigall P, Düren T. Accurate Prediction of Methane Adsorption in a Metal–Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation Journal of Physical Chemistry C. 115: 23074-23080. DOI: 10.1021/Jp2090878 |
0.367 |
|
| 2011 |
Grajciar L, Wiersum AD, Llewellyn PL, Chang J, Nachtigall P. Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments Journal of Physical Chemistry C. 115: 17925-17933. DOI: 10.1021/Jp206002D |
0.339 |
|
| 2011 |
Bulanek R, Frolich K, Cicmanec P, Nachtigallova D, Pulido A, Nachtigall P. Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites Journal of Physical Chemistry C. 115: 13312-13321. DOI: 10.1021/Jp200293Y |
0.388 |
|
| 2011 |
Zukal A, Arean CO, Delgado MR, Nachtigall P, Pulido A, Mayerová J, Čejka J. Combined volumetric, infrared spectroscopic and theoretical investigation of CO2 adsorption on Na-A zeolite Microporous and Mesoporous Materials. 146: 97-105. DOI: 10.1016/J.Micromeso.2011.03.034 |
0.335 |
|
| 2010 |
Zukal A, Pulido A, Gil B, Nachtigall P, Bludský O, Rubes M, Cejka J. Experimental and theoretical determination of adsorption heats of CO(2) over alkali metal exchanged ferrierites with different Si/Al ratio. Physical Chemistry Chemical Physics : Pccp. 12: 6413-22. PMID 20532422 DOI: 10.1039/C001950J |
0.386 |
|
| 2010 |
Grajciar L, Areán CO, Pulido A, Nachtigall P. Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER. Physical Chemistry Chemical Physics : Pccp. 12: 1497-506. PMID 20126762 DOI: 10.1039/B917969K |
0.326 |
|
| 2010 |
Grajciar L, Bludský O, Nachtigall P. Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF Journal of Physical Chemistry Letters. 1: 3354-3359. DOI: 10.1021/Jz101378Z |
0.366 |
|
| 2009 |
Nachtigall P, Bludský O, Grajciar L, Nachtigallová D, Delgado MR, Areán CO. Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite Physical Chemistry Chemical Physics. 11: 791-802. PMID 19290325 DOI: 10.1039/B812873A |
0.37 |
|
| 2009 |
Pulido A, Nachtigall P. Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process. Physical Chemistry Chemical Physics : Pccp. 11: 1447-58. PMID 19224046 DOI: 10.1039/B818116K |
0.312 |
|
| 2009 |
Pulido A, Delgado MR, Bludský O, Rubeš M, Nachtigall P, Areán CO. Combined DFT/CC and IR spectroscopic studies on carbon dioxide adsorption on the zeolite H-FER Energy and Environmental Science. 2: 1187-1195. DOI: 10.1039/B911253G |
0.383 |
|
| 2009 |
Bulánek R, Voleská I, Ivanova E, Hadjiivanov K, Nachtigall P. Localization and Coordination of Mg2+ Cations in Ferrierite: Combined FTIR Spectroscopic and Computation Investigation of CO Adsorption Complexes Journal of Physical Chemistry C. 113: 11066-11076. DOI: 10.1021/Jp901575P |
0.319 |
|
| 2009 |
Rubes M, Nachtigall P, Vondrasek J, Bludsky O. Structure and Stability of the Water−Graphite Complexes Journal of Physical Chemistry C. 113: 8412-8419. DOI: 10.1021/Jp901410M |
0.357 |
|
| 2009 |
Pulido A, Nachtigall P, Zukal A, Domínguez I, Čejka J. Adsorption of CO2 on Sodium-Exchanged Ferrierites: The Bridged CO2 Complexes Formed between Two Extraframework Cations Journal of Physical Chemistry C. 113: 2928-2935. DOI: 10.1021/Jp810038B |
0.332 |
|
| 2009 |
Areán CO, Palomino GT, Carayol MRL, Pulido A, Rubeš M, Bludský O, Nachtigall P. Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation Chemical Physics Letters. 477: 139-143. DOI: 10.1016/J.Cplett.2009.06.058 |
0.317 |
|
| 2009 |
Pulido A, Nachtigall P. Correlation Between Catalytic Activity and Metal Cation Coordination: NO Decomposition Over Cu/Zeolites Chemcatchem. 1: 449-453. DOI: 10.1002/Cctc.200900219 |
0.384 |
|
| 2008 |
Rubeš M, Bludský O, Nachtigall P. Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme. Chemphyschem. 9: 1702-1708. PMID 18651623 DOI: 10.1002/Cphc.200800274 |
0.312 |
|
| 2008 |
Nachtigallová D, Vrbka L, Bludský O, Nachtigall P. Interaction of acetonitrile with Na-zeolites: adsorption modes and vibrational dynamics in the zeolite channels and cavities. Physical Chemistry Chemical Physics. 10: 4189-4198. PMID 18612524 DOI: 10.1039/B803024C |
0.366 |
|
| 2008 |
Bludský O, Rubes M, Soldán P, Nachtigall P. Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme. The Journal of Chemical Physics. 128: 114102. PMID 18361549 DOI: 10.1063/1.2890968 |
0.325 |
|
| 2008 |
Arean CO, Delgado MR, Frolich K, Bulanek R, Pulido A, Bibiloni GF, Nachtigall P. Computational and Fourier Transform Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on the Zeolites Na-ZSM-5 and K-ZSM-5: Evidence of Dual-Cation Sites Journal of Physical Chemistry C. 112: 4658-4666. DOI: 10.1021/Jp7109934 |
0.363 |
|
| 2008 |
Nachtigall P, Pulido A, Frolich K, Bulanek R. Evidence of heterogeneous dual cation sites in zeolites by combined IR and DFT investigation Studies in Surface Science and Catalysis. 174: 1005-1008. DOI: 10.1016/S0167-2991(08)80060-2 |
0.374 |
|
| 2008 |
Bulanek R, Nachtigall P, Cicmanec P. Combined TPD and theoretical investigation of CO desorption from Cu-K-FER zeolite Studies in Surface Science and Catalysis. 174: 893-896. DOI: 10.1016/S0167-2991(08)80032-8 |
0.331 |
|
| 2008 |
Bulánek R, Frolich K, Areán CO, Nachtigallová D, Nachtigall P. Vibrational dynamics of small molecules adsorbed on cation sites in zeolite channel systems: IR and DFT investigation Studies in Surface Science and Catalysis. 174: 869-872. DOI: 10.1016/S0167-2991(08)80026-2 |
0.367 |
|
| 2007 |
Areán CO, Delgado MR, Bauçà CL, Vrbka L, Nachtigall P. Carbon monoxide adsorption on low-silica zeolites—from single to dual and to multiple cation sites Physical Chemistry Chemical Physics. 9: 4657-4661. PMID 17700867 DOI: 10.1039/B709073K |
0.371 |
|
| 2007 |
Areán CO, Nachtigallová D, Nachtigall P, Garrone E, Delgado MR. Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites—the interplay of infrared spectroscopy and theoretical calculations Physical Chemistry Chemical Physics. 9: 1421-1437. PMID 17356750 DOI: 10.1039/B615535A |
0.348 |
|
| 2007 |
Nachtigall P, Frolich K, Drobná H, Bludský O, Nachtigallová aD, Bulánek R. FTIR Study of CO Interactions with Li+ Ions in Micro- and Mesoporous Matrices: Coordination and Localization of Li+ Ions Journal of Physical Chemistry C. 111: 11353-11362. DOI: 10.1021/Jp0716785 |
0.366 |
|
| 2007 |
Nachtigall P, Sauer J. Chapter 20 Applications of quantum chemical methods in zeolite science Studies in Surface Science and Catalysis. 168: 701-736. DOI: 10.1016/S0167-2991(07)80808-1 |
0.345 |
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| 2007 |
Nachtigall P, Delgado MR, Frolich K, Bulánek R, Palomino GT, Bauçà CL, Areán CO. Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER Microporous and Mesoporous Materials. 106: 162-173. DOI: 10.1016/J.Micromeso.2007.02.049 |
0.367 |
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| 2006 |
Bulánek R, Drobná H, Nachtigall P, Rubeš M, Bludský O. On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study. Physical Chemistry Chemical Physics. 8: 5535-5542. PMID 17136268 DOI: 10.1039/B613805E |
0.321 |
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| 2006 |
Garrone E, Bulanek R, Frolich K, Arean CO, Delgado MR, Palomino GT, Nachtigallova D, Nachtigall P. Single and Dual Cation Sites in Zeolites: Theoretical Calculations and FTIR Spectroscopic Studies on CO Adsorption on K-FER Journal of Physical Chemistry B. 110: 22542-22550. PMID 17091999 DOI: 10.1021/Jp0631331 |
0.322 |
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| 2006 |
Nachtigallová D, Bludský O, Areán CO, Bulánek R, Nachtigall P. The vibrational dynamics of carbon monoxide in a confined space—CO in zeolites Physical Chemistry Chemical Physics. 8: 4849-4852. PMID 17066173 DOI: 10.1039/B612238H |
0.306 |
|
| 2006 |
Nachtigall P, Garrone E, Palomino GT, Delgado MR, Nachtigallová D, Areán CO. FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER. Physical Chemistry Chemical Physics. 8: 2286-2292. PMID 16688311 DOI: 10.1039/B602362B |
0.379 |
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| 2006 |
Arean CO, Palomino GT, Garrone E, Nachtigallova D, Nachtigall P. Combined Theoretical and FTIR Spectroscopic Studies on Hydrogen Adsorption on the Zeolites Na−FER and K−FER Journal of Physical Chemistry B. 110: 395-402. PMID 16471548 DOI: 10.1021/Jp055190K |
0.389 |
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| 2006 |
Nachtigall P, Bulánek R. Theoretical investigation of site-specific characteristics of CO adsorption complexes in the Li+-FER zeolite Applied Catalysis a-General. 307: 118-127. DOI: 10.1016/J.Apcata.2006.03.020 |
0.35 |
|
| 2005 |
Bludský O, Silhan M, Nachtigall P, Bucko T, Benco L, Hafner J. Theoretical Investigation of CO Interaction with Copper Sites in Zeolites: Periodic DFT and Hybrid Quantum Mechanical/Interatomic Potential Function Study Journal of Physical Chemistry B. 109: 9631-9638. PMID 16852159 DOI: 10.1021/Jp0506538 |
0.345 |
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| 2005 |
Nachtigall P, Bludský O, Nachtigallová D, Čičmanec P, Drobná H, Bulánek R. Characterization of Cu+ sites in FER: Combined computational and experimental TPD study Studies in Surface Science and Catalysis. 158: 925-932. DOI: 10.1016/S0167-2991(05)80431-8 |
0.341 |
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| 2005 |
Bludský O, Nachtigallová D, Bulánek R, Nachtigall P. Combined theoretical and experimental study of the site-specificity of vibrational dynamics of CO adsorbed on monovalent metal cations in zeolites Studies in Surface Science and Catalysis. 158: 625-632. DOI: 10.1016/S0167-2991(05)80393-3 |
0.362 |
|
| 2005 |
Nachtigall P. Applications of quantum chemical methods in zeolite science Studies in Surface Science and Catalysis. 157: 243-262. DOI: 10.1016/S0167-2991(05)80014-X |
0.302 |
|
| 2005 |
Kučera J, Nachtigall P. A simple correlation between average T–O–T angles and 27Al NMR chemical shifts does not hold in high-silica zeolites Microporous and Mesoporous Materials. 85: 279-283. DOI: 10.1016/J.Micromeso.2005.06.028 |
0.355 |
|
| 2005 |
Bludský O, Nachtigall P, Čičmanec P, Knotek P, Bulánek R. Characterization of the Cu+ sites in MFI zeolites: combined computational and experimental study Catalysis Today. 100: 385-389. DOI: 10.1016/J.Cattod.2004.09.070 |
0.338 |
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| 2004 |
Nachtigallová D, Nachtigall P, Bludský O. Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5 Physical Chemistry Chemical Physics. 6: 5580-5587. DOI: 10.1039/B414296A |
0.354 |
|
| 2004 |
Bulánek R, Čičmanec P, Knotek P, Nachtigallová D, Nachtigall P. Localization of Cu+ sites and framework Al positions in high-silica zeolites: Combined experimental and theoretical study Physical Chemistry Chemical Physics. 6: 2003-2007. DOI: 10.1039/B402950J |
0.337 |
|
| 2004 |
and JK, Nachtigall P, Kotrla J, Košová aG, Čejka J. Pyrrole as a Probe Molecule for Characterization of Basic Sites in ZSM-5: A Combined FTIR Spectroscopy and Computational Study Journal of Physical Chemistry B. 108: 16012-16022. DOI: 10.1021/Jp048768J |
0.348 |
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| 2004 |
Davidová M, Nachtigallová D, Nachtigall P, Sauer J. Nature of the Cu+−NO Bond in the Gas Phase and at Different Types of Cu+Sites in Zeolite Catalysts The Journal of Physical Chemistry B. 108: 13674-13682. DOI: 10.1021/Jp0478007 |
0.328 |
|
| 2004 |
Honzíček J, Vinklárek J, Nachtigall P. A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes Chemical Physics. 305: 291-298. DOI: 10.1016/J.Chemphys.2004.07.005 |
0.324 |
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| 2003 |
Kučera J, Nachtigall P. Theoretical study of pyrrole interaction with alkali metal exchanged zeolites: Investigation of the reliability of cluster and periodic models Collection of Czechoslovak Chemical Communications. 68: 1848-1860. DOI: 10.1135/Cccc20031848 |
0.36 |
|
| 2003 |
Kučera J, Nachtigall P. Coordination of alkali metal ions in ZSM-5: A combined quantum mechanics/interatomic potential function study Physical Chemistry Chemical Physics. 5: 3311-3317. DOI: 10.1039/B304332K |
0.308 |
|
| 2003 |
Bludský O, Šilhan M, Nachtigallová D, Nachtigall P. Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the ``Near Spectroscopic Accuracy'': CO Interaction with Cu+/MFI Journal of Physical Chemistry A. 107: 10381-10388. DOI: 10.1021/Jp036504B |
0.337 |
|
| 2003 |
Davidová M, Nachtigallová D, Bulánek aR, Nachtigall P. Characterization of the Cu+ sites in high-silica zeolites interacting with the CO molecule: Combined computational and experimental study Journal of Physical Chemistry B. 107: 2327-2332. DOI: 10.1021/Jp026989O |
0.352 |
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| 2002 |
Spuhler P, Holthausen MC, Nachtigallová D, Nachtigall P, Sauer J. On the existence of CuI pairs in ZSM-5--a computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 2099-115. PMID 11981895 DOI: 10.1002/1521-3765(20020503)8:9<2099::Aid-Chem2099>3.0.Co;2-D |
0.322 |
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| 2002 |
Nachtigall P, Davidová M, Šilhan M, Nachtigallová D. Interaction of small molecules with transition metal ions in zeolites: The effect of the local environment Studies in Surface Science and Catalysis. 142: 101-108. DOI: 10.1016/S0167-2991(02)80017-9 |
0.336 |
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| 2001 |
JureÄka P, Nachtigall P, Hobza P. RI-MP2 calculations with extended basis sets—a promising tool for study of H-bonded and stacked DNA base pairs Physical Chemistry Chemical Physics. 3: 4578-4582. DOI: 10.1039/B105892B |
0.311 |
|
| 2001 |
Šilhan M, Nachtigallová D, Nachtigall P. Characterization of Ag+ sites in ZSM-5: A combined quantum mechanics/interatomic potential function study Physical Chemistry Chemical Physics. 3: 4791-4795. DOI: 10.1039/B105202K |
0.306 |
|
| 2001 |
Nachtigallová D, Nachtigall P, Sauer J. Coordination of Cu+ and Cu2+ ions in ZSM-5 in the vicinity of two framework Al atoms Physical Chemistry Chemical Physics. 3: 1552-1559. DOI: 10.1039/B100712M |
0.31 |
|
| 2001 |
Steckel JA, Phung T, Jordan KD, Nachtigall P. Concerted Use of Slab and Cluster Models in an ab Initio Study of Hydrogen Desorption from the Si(100) Surface Journal of Physical Chemistry B. 105: 4031-4038. DOI: 10.1021/Jp0035176 |
0.753 |
|
| 2001 |
Nachtigall P, Davidová M, Šilhan M, Nachtigallová D. 14-O-03-Theoretical interpretation of UV-VIS spectra of Cu-and Ag-species in zeolites: structure vs. transition energies Studies in Surface Science and Catalysis. 135: 177. DOI: 10.1016/S0167-2991(01)81326-4 |
0.312 |
|
| 2000 |
Xie D, Guo H, Bludský O, Nachtigall P. Absorption and resonance emission spectra of SO2(X̃1A1/C̃1B2) calculated from ab initio potential energy and transition dipole moment surfaces Chemical Physics Letters. 329: 503-510. DOI: 10.1016/S0009-2614(00)01049-6 |
0.307 |
|
| 2000 |
Bludský O, Nachtigall P, Hrušák J, Jensen P. The calculation of the vibrational states of SO2 in the C̃1B2 electronic state up to the SO(3Σ−)+O(3P) dissociation limit Chemical Physics Letters. 318: 607-613. DOI: 10.1016/S0009-2614(00)00015-4 |
0.321 |
|
| 1999 |
Nachtigallová D, Nachtigall P, Sierka M, Sauer J. Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study Physical Chemistry Chemical Physics. 1: 2019-2026. DOI: 10.1039/A900214F |
0.324 |
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| 1999 |
Nachtigall P, Hrušák J, Bludský O, Iwata S. Investigation of the potential energy surfaces for the ground X̃1A1 and excited C̃1B2 electronic states of SO2 Chemical Physics Letters. 303: 441-446. DOI: 10.1016/S0009-2614(99)00240-7 |
0.328 |
|
| 1998 |
Nachtigallová D, Slavíček P, Nachtigall P, Jungwirth P. Water Photolysis in Rare Gas Environment: The CASPT2 Excited State H2O(A)-Ar Potential Collection of Czechoslovak Chemical Communications. 63: 1321-1328. DOI: 10.1135/Cccc19981321 |
0.318 |
|
| 1998 |
Nachtigallová D, Davidová M, Nachtigall P. Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites Collection of Czechoslovak Chemical Communications. 63: 1202-1212. DOI: 10.1135/Cccc19981202 |
0.331 |
|
| 1998 |
Borowski P, Jordan KD, Nichols J, Nachtigall P. Investigation of a hybrid TCSCF-DFT procedure Theoretical Chemistry Accounts. 99: 135-140. DOI: 10.1007/S002140050315 |
0.45 |
|
| 1996 |
Nachtigall P, Jordan KD, Smith A, Jónsson H. Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes The Journal of Chemical Physics. 104: 148-158. DOI: 10.1063/1.470885 |
0.523 |
|
| 1995 |
Smith AP, Wiggs JK, Jónsson H, Yan H, Corrales LR, Nachtigall P, Jordan KD. Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results The Journal of Chemical Physics. 102: 1044-1056. DOI: 10.1063/1.469453 |
0.518 |
|
| 1995 |
Nachtigall P, Jordan KD. Barriers for hydrogen atom diffusion on the Si(100)-2x1 surface The Journal of Chemical Physics. 102: 8249-8254. |
0.397 |
|
| 1994 |
Nachtigall P, Jordan KD, Sosa C. Theoretical study of the mechanism of recombinative hydrogen desorption from the monohydride phase of Si(100): The role of defect migration The Journal of Chemical Physics. 101: 8073-8081. DOI: 10.1063/1.468233 |
0.546 |
|
| 1994 |
Nachtigall P, Jordan KD. Comment on ‘‘Temperature programmed desorption of molecular hydrogen from a Si(100)‐2×1 surface: Theory and experiment’’ [J. Chem. Phys. 99, 7038 (1993)] The Journal of Chemical Physics. 101: 2648-2649. DOI: 10.1063/1.467642 |
0.414 |
|
| 1993 |
Nachtigall P, Jordan KD. Theoretical study of the low-lying triplet and singlet states of tetramethyleneethane: prediction of a triplet below singlet state at the triplet equilibrium geometry Journal of the American Chemical Society. 115: 270-271. DOI: 10.1021/Ja00054A038 |
0.459 |
|
| 1993 |
Nachtigall P, Jordan KD, Sosa C. Ab initio calculation of the energy of recombinative hydrogen desorption from the monohydride phase of silicon (100) The Journal of Physical Chemistry. 97: 11666-11672. DOI: 10.1021/J100147A019 |
0.513 |
|
| 1992 |
Nachtigall P, Dowd P, Jordan KD. Theoretical study of the low-lying triplet and singlet states of diradicals. 2. Cyclopentadienyltrimethylenemethane Journal of the American Chemical Society. 114: 4747-4752. DOI: 10.1021/Ja00038A043 |
0.447 |
|
| 1992 |
Nachtigall P, Jordan KD. Theoretical study of the low-lying triplet and singlet states of diradicals. 1. Tetramethyleneethane Journal of the American Chemical Society. 114: 4743-4747. DOI: 10.1021/Ja00038A042 |
0.481 |
|
| 1991 |
Nachtigall P, Jordan KD, Janda KC. Calculation of the Si-H bond energies for the monohydride phase of Si(100) Journal of Chemical Physics. 95: 8652-8654. DOI: 10.1063/1.461245 |
0.522 |
|
| 1987 |
Pancíř J, Haslingerová I, Nachtigall P. Topological study of the chemisorption behavior of carbon monoxide on the Ni(112) and Cu(112) surfaces Surface Science. 181: 413-435. DOI: 10.1016/0039-6028(87)90198-1 |
0.357 |
|
| 1986 |
Pancír̆ J, Haslingerová I, Nachtigall P, Jedlic̆ka M. Topological study of light sensitive photocathodes based on the Sb(NaKCs) system Applied Surface Science. 25: 167-178. DOI: 10.1016/0169-4332(86)90034-6 |
0.321 |
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