apulido's library 222 articles Export

	MOLCAS 7.2 [My Copy] Journal of the American Chemical Society, Vol. 131, No. 6. (18 February 2009), pp. 2416-2416. by James A. Duncan posted to methodology by apulido on 2009-07-06 13:35:41 as
	Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models [My Copy] The Journal of Chemical Physics, Vol. 127, No. 15. (2007), 154710. by V. Dominguez D. Soria, P. Calaminici, A. Goursot posted to h-zeolites by apulido on 2009-06-26 10:09:31 as along with 1 person ybyygu
	Accurate ab initio quartic force fields for the N2O and CO2 molecules [My Copy] Chemical Physics Letters, Vol. 205, No. 6. (23 April 1993), pp. 535-542. by J. Martin posted to co2 by apulido on 2009-06-22 11:30:15 as
	Anharmonic force fields from density functional theory [My Copy] Chemical Physics Letters, Vol. 273, No. 1-2. (11 July 1997), pp. 71-78. by S. Dressler posted to co2 by apulido on 2009-06-22 10:13:22 as
	General anharmonic force constants of carbon dioxide [My Copy] Journal of Molecular Spectroscopy, Vol. 25, No. 4. (April 1968), pp. 479-500. by I. Suzuki posted to co2 by apulido on 2009-06-22 10:00:49 as
	Location of Pyridine Guest Molecules in an Electroneutral 3∞[SiO4/2] Host Framework: Single-Crystal Structures of the As-Synthesized and Calcined Forms of High-Silica Ferrierite [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 12. (1 January 1996), pp. 5039-5049. by John E. Lewis, Clemens C. Freyhardt, Mark E. Davis posted to nmr by apulido on 2009-06-17 13:03:41 as
	The evaluation of non-equivalent tetrahedral sites from 29Si NMR chemical shifts in zeolites and related aluminosilicates [My Copy] Chemical Physics Letters, Vol. 102, No. 2-3. (18 November 1983), pp. 158-162. by J. Thomas posted to adsorption by apulido on 2009-06-10 12:31:25 as
	Applications of magic-angle-spinning silicon-29 nuclear magnetic resonance. Evidence for two different kinds of silicon-aluminum ordering in zeolitic structures [My Copy] The Journal of Physical Chemistry, Vol. 85, No. 18. (1 September 1981), pp. 2590-2594. by J. Klinowski, J. M. Thomas, C. A. Fyfe, J. S. Hartman posted to adsorption by apulido on 2009-06-10 12:23:59 as
	Applications of solid-state NMR for the study of molecular sieves [My Copy] Analytica Chimica Acta, Vol. 283, No. 3. (15 December 1993), pp. 929-965. by J. Klinowski posted to adsorption by apulido on 2009-06-10 12:20:27 as
	Crystal Structure of Zeolite MCM-35 (MTF) [My Copy] Chemistry of Materials, Vol. 11, No. 10. (1 October 1999), pp. 2919-2927. by Philip A. Barrett, Maria-Jose Diaz-Cabanas, Miguel A. Camblor posted to adsorption by apulido on 2009-06-05 15:51:33 as
	Powder Neutron Diffraction and 29Si MAS NMR Studies of Siliceous Zeolite-Y [My Copy] Journal of Solid State Chemistry, Vol. 106, No. 1. (September 1993), pp. 66-72. by J. Hriljac posted to adsorption by apulido on 2009-06-05 14:49:19 as
	Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects [My Copy] The Journal of Physical Chemistry B, Vol. 105, No. 31. (1 August 2001), pp. 7375-7383. by Alain H. Fuchs, Anthony K. Cheetham posted to adsorption by apulido on 2009-06-05 14:23:38 as along with 2 people zhaidong tovrstra
	Structural and Acidic Properties of Mordenite. An ab Initio Density-Functional Study [My Copy] The Journal of Physical Chemistry B, Vol. 104, No. 19. (1 May 2000), pp. 4593-4607. by T. Demuth, J. Hafner, L. Benco, H. Toulhoat posted to adsorption h-zeolites by apulido on 2009-06-05 11:25:06 as
	Geometry optimization of periodic systems using internal coordinates [My Copy] The Journal of Chemical Physics, Vol. 122, No. 12. (2005), 124508. by Tomás Bucko, Jürgen Hafner, János G. ángyán posted to methodology by apulido on 2009-05-25 13:17:48 as
	<I>Ab-initio</I> simulations of materials using VASP: Density-functional theory and beyond [My Copy] Journal of Computational Chemistry, Vol. 29, No. 13. (2008), pp. 2044-2078. by Jürgen Hafner posted to methodology by apulido on 2009-05-25 11:54:53 as along with 1 person arybakov
	An experimental adsorbent screening study for CO2 removal from N2 [My Copy] Microporous and Mesoporous Materials, Vol. 76, No. 1-3. (01 December 2004), pp. 71-79. by Peter J. Harlick, Handan F. Tezel posted to adsorption co2 h-zeolites by apulido on 2009-05-12 16:47:05 as
	Reversible Chemisorbents for Carbon Dioxide and Their Potential Applications [My Copy] Industrial & Engineering Chemistry Research, Vol. 47, No. 21. (5 November 2008), pp. 8048-8062. by Ki B. Lee, Michael G. Beaver, Hugo S. Caram, Shivaji Sircar posted to adsorption co2 by apulido on 2009-04-30 14:42:47 as
	Development of a new analysis method evaluating adsorption energies for the respective ion-exchanged sites on alkali-metal ion-exchanged ZSM-5 utilizing CO as a probe molecule: IR-spectroscopic and calorimetric studies combined with a DFT method [My Copy] Phys. Chem. Chem. Phys. (2009) by Ryotaro Kumashiro, Kazuhiko Fujie, Aki Kondo, et al.Toshinori Mori, Mahiko Nagao, Hisayoshi Kobayashi, Yasushige Kuroda posted to adsorption by apulido on 2009-04-30 11:48:03 as
	Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites [My Copy] J. Phys.: Conf. Ser., Vol. 117, No. 1. (2008), 012012. by B. Civalleri, F. J. Torres, R. Demichelis, A. Terentyev, P. Ugliengo posted to adsorption h2 by apulido on 2009-04-29 11:07:07 as
	A Density Functional Theory Study of Molecular and Dissociative Adsorption of H2 on Active Sites in Mordenite [My Copy] The Journal of Physical Chemistry B, Vol. 109, No. 47. (1 December 2005), pp. 22491-22501. by L. Benco, T. Bucko, J. Hafner, H. Toulhoat posted to adsorption h2 by apulido on 2009-04-20 13:31:14 as
	Heterogeneity of hydroxyl groups in zeolites studied by IR spectroscopy [My Copy] Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 105, No. 1. (01 December 1995), pp. 1-18. by J. Datka posted to adsorption h-zeolites by apulido on 2009-03-30 11:48:30 as
	Vibrational spectroscopy of H2, N2, CO and NO adsorbed on H, Li, Na, K-exchanged ferrierite [My Copy] Microporous and Mesoporous Materials, Vol. 34, No. 1. (January 2000), pp. 67-80. by S. Bordiga posted to adsorption h-zeolites h2 by apulido on 2009-03-27 13:45:10 as
	An Ab Initio Periodic Study of Acidic Chabazite as a Candidate for Dihydrogen Storage [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 21. (1 June 2006), pp. 10467-10474. by F. J. Torres, B. Civalleri, C. Pisani, P. Ugliengo posted to adsorption h2 by apulido on 2009-03-27 08:50:51 as
	Enthalpy–entropy correlation for hydrogen adsorption on zeolites [My Copy] Chemical Physics Letters, Vol. 456, No. 1-3. (21 April 2008), pp. 68-70. by E. Garrone, B. Bonelli, Otero posted to adsorption h2 by apulido on 2009-03-27 08:48:17 as
	Interaction of H2 with Alkali-Metal-Exchanged Zeolites: a Quantum Mechanical Study [My Copy] The Journal of Physical Chemistry C, Vol. 111, No. 6. (1 February 2007), pp. 2505-2513. by Javier F. Torres, Jenny G. Vitillo, Bartolomeo Civalleri, Gabriele Ricchiardi, Adriano Zecchina posted to adsorption h2 by apulido on 2009-03-27 08:39:48 as
	A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code [My Copy] International Journal of Hydrogen Energy, Vol. 33, No. 2. (January 2008), pp. 746-754. by F. Torres posted to adsorption h2 by apulido on 2009-03-27 08:35:50 as
	Dihydrogen in cation-substituted zeolites X-an inelastic neutron scattering study [My Copy] J. Mater. Chem., Vol. 17, No. 24. (2007), pp. 2533-2539. by A. J. Ramirez-Cuesta, P. C. H. Mitchell, D. K. Ross, et al.P. A. Georgiev, P. A. Anderson, H. W. Langmi, D. Book posted to adsorption h2 by apulido on 2009-03-27 08:32:17 as
	Theoretical characterization of dihydrogen adducts with alkaline cations [My Copy] The Journal of Chemical Physics, Vol. 122, No. 11. (2005), 114311. by Jenny G. Vitillo, Alessandro Damin, Adriano Zecchina, Gabriele Ricchiardi posted to adsorption h2 by apulido on 2009-03-27 08:23:25 as
	Variable temperature infrared spectroscopy: A convenient tool for studying the thermodynamics of weak solid-gas interactions [My Copy] Chem. Soc. Rev., Vol. 34, No. 10. (2005), pp. 846-857. by Edoardo Garrone, Carlos O. Arean posted to adsorption by apulido on 2009-03-26 10:00:28 as
	Heat of adsorption of carbon dioxyde and ethene on zeolites a exchanged with Li+, Ni2+ and Cu2+ [My Copy] Journal of Thermal Analysis and Calorimetry, Vol. 37, No. 11. (1 November 1991), pp. 2507-2523. by D. Amari, J. L. Ginoux, L. Bonnetain posted to adsorption co2 by apulido on 2009-03-25 14:53:49 as
	Effect of framework Al content on HY acidity and cracking activity [My Copy] Applied Catalysis A: General, Vol. 166, No. 2. (08 January 1998), pp. 293-299. by M. Kuehne, S. Babitz, H. Kung, J. Miller posted to adsorption by apulido on 2009-03-25 14:49:21 as
	Redetermination of the crystal structure of dehydrated zeolite 4A [My Copy] The Journal of Physical Chemistry, Vol. 77, No. 6. (1 March 1973), pp. 805-809. by Russell Y. Yanagida, Allen A. Amaro, Karl Seff posted to adsorption by apulido on 2009-03-20 08:37:20 as
	Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn [My Copy] Theoretical Chemistry Accounts, Vol. 117, No. 4. (April 2007), pp. 587-597. by Hellweg, Arnim, Hattig, et al. Christof, Hofener, Sebastian, Klopper, Wim posted to methodology by apulido on 2009-03-09 13:32:46 as
	Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-[small zeta] basis sets for H to Ar and QZVPP basis sets for Li to Kr [My Copy] Phys. Chem. Chem. Phys., Vol. 7, No. 1. (2005), pp. 59-66. by Christof Hattig posted to methodology by apulido on 2009-03-09 13:26:21 as
	Thermodynamics of hydrogen adsorption on the zeolite Ca-Y [My Copy] Catalysis Today, Vol. 138, No. 3-4. (November 2008), pp. 249-252. by G. Turnespalomino, M. Llopcarayol, C. Oteroarean posted to adsorption h2 by apulido on 2009-03-09 09:42:17 as
	Carbon dioxide (C16O2 and C18O2) adsorption in zeolite Y materials: effect of cation, adsorbed water and particle size [My Copy] Energy Environ. Sci. (2009) by Pragati Galhotra, Juan G. Navea, Sarah C. Larsen, Vicki H. Grassian posted to adsorption co2 by apulido on 2009-03-02 11:03:09 as
	Basis-set convergence in correlated calculations on Ne, N, and HO [My Copy] Chemical Physics Letters, Vol. 286, No. 3-4. (10 April 1998), pp. 243-252. by A. Halkier, T. Helgaker, P. Jorgensen, et al.W. Klopper, H. Koch, J. Olsen, A. Wilson posted to methodology by apulido on 2009-02-25 14:14:10 as
	High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites [My Copy] Journal of the American Chemical Society, Vol. 131, No. 6. (18 February 2009), pp. 2159-2171. by Xiang Lin, Irvin Telepeni, Alexander J. Blake, et al.Anne Dailly, Craig M. Brown, Jason M. Simmons, Marco Zoppi, Gavin S. Walker, Mark K. Thomas, Timothy J. Mays, Peter Hubberstey, Neil R. Champness, Martin Schröder posted to adsorption h2 by apulido on 2009-02-12 09:14:06 as
	Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites [My Copy] Journal of the American Chemical Society, Vol. 131, No. 5. (11 February 2009), pp. 1958-1971. by Rajamani Gounder, Enrique Iglesia posted to h-zeolites by apulido on 2009-02-12 09:04:41 as
	Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers [My Copy] Journal of the American Chemical Society, Vol. 131, No. 2. (21 January 2009), pp. 816-825. by Stian Svelle, Christian Tuma, Xavier Rozanska, Torsten Kerber, Joachim Sauer posted to adsorption dispersion by apulido on 2009-02-12 08:50:04 as
	Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes [My Copy] The Journal of Physical Chemistry C, Vol. 111, No. 30. (2007), pp. 11199-11207. by Stefan Grimme, Christian Muck-Lichtenfeld, Jens Antony posted to adsorption dispersion methodology by apulido on 2009-02-11 16:45:10 as
	Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules [My Copy] Org. Biomol. Chem., Vol. 5, No. 5. (2007), pp. 741-758. by Stefan Grimme, Jens Antony, Tobias Schwabe, Christian Muck-Lichtenfeld posted to dispersion methodology by apulido on 2009-02-11 16:43:07 as along with 1 person mipa81
	The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential [My Copy] Phys. Chem. Chem. Phys., Vol. 5, No. 22. (2003), pp. 5010-5014. by He[german, Georg Jansen posted to dispersion methodology by apulido on 2009-02-11 15:56:44 as
	Density functional results for isotropic and anisotropic multipole polarizabilities and C[sub 6], C[sub 7], and C[sub 8] Van der Waals dispersion coefficients for molecules [My Copy] The Journal of Chemical Physics, Vol. 106, No. 12. (1997), pp. 5091-5101. by V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, E. J. Baerends posted to dispersion methodology by apulido on 2009-02-11 15:53:41 as
	A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites [My Copy] Chemical Physics Letters, Vol. 387, No. 4-6. (01 April 2004), pp. 388-394. by C. Tuma posted to dispersion h-zeolites methodology by apulido on 2009-02-11 13:32:36 as
	Acid-based Catalysis in Zeolites Investigated by Density-Functional Methods [My Copy] Topics in Catalysis, Vol. 37, No. 1. (March 2006), pp. 41-54. by Hafner, J., Benco, L., Bucko, T. posted to methodology by apulido on 2009-02-11 11:55:31 as
	Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite [My Copy] The Journal of Physical Chemistry C, Vol. 111, No. 5. (1 February 2007), pp. 1871-1873. by Javier F. Torres, Bartolomeo Civalleri, Alexander Terentyev, Piero Ugliengo, Cesare Pisani posted to adsorption h2 by apulido on 2009-02-10 13:31:07 as
	Variable temperature FT-IR studies on hydrogen adsorption on the zeolite (Mg,Na)-Y [My Copy] Applied Surface Science, Vol. 253, No. 13. (30 April 2007), pp. 5701-5704. by C. Oteroarean, G. Turnespalomino, M. Llopcarayol posted to adsorption h2 by apulido on 2009-02-10 13:29:51 as
	Hydrogen adsorption on magnesium-exchanged zeolites [My Copy] J. Mater. Chem., Vol. 16, No. 28. (2006), pp. 2884-2885. by Turnes G. Palomino, Llop M. R. Carayol, Otero C. Arean posted to adsorption h2 by apulido on 2009-02-10 13:27:13 as
	Molecular statistical calculation of gas adsorption by silicalite [My Copy] Zeolites, Vol. 5, No. 4. (July 1985), pp. 261-267. by A. Kiselev posted to adsorption co2 by apulido on 2009-02-05 14:08:49 as

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adsorption	92
exp_nox	60
co2	40
methodology	28
h2	16
nox_dinitrosyl	13
dispersion	13
h-zeolites	10
tst_vasp	9
theo_nox	4
nmr	1
epr	1

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