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Results: 1-25/26
Authors:
Neurock, M
Zhang, XY
Olken, M
Jones, M
Hickman, D
Calverley, T
Gulotty, R
Citation: M. Neurock et al., A first-principle analysis of ethylene chemisorption on copper chloride clusters, J PHYS CH B, 105(8), 2001, pp. 1562-1572
Authors:
Ge, Q
Desai, S
Neurock, M
Kourtakis, K
Citation: Q. Ge et al., CO adsorption on Pt-Ru surface alloys and on the surface of Pt-Ru bulk alloy, J PHYS CH B, 105(39), 2001, pp. 9533-9536
Authors:
Desai, SK
Pallassana, V
Neurock, M
Citation: Sk. Desai et al., A periodic density functional theory analysis of the effect of water molecules on deprotonation of acetic acid over Pd(III), J PHYS CH B, 105(38), 2001, pp. 9171-9182
First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111)
Authors:
Hansen, E
Neurock, M
Citation: E. Hansen et M. Neurock, First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111), J PHYS CH B, 105(38), 2001, pp. 9218-9229
Authors:
Wadley, HNG
Zhou, X
Johnson, RA
Neurock, M
Citation: Hng. Wadley et al., Mechanisms, models and methods of vapor deposition (vol 46, pg 329, 2001), PROG MAT SC, 46(5), 2001, pp. 555-555
Authors:
Wadley, HNG
Zhou, AX
Johnson, RA
Neurock, M
Citation: Hng. Wadley et al., Mechanisms, models and methods of vapor deposition, PROG MAT SC, 46(3-4), 2001, pp. 329-377
Authors:
Neurock, M
van Santen, RA
Citation: M. Neurock et Ra. Van Santen, A first principles analysis of C-H bond formation in ethylene hydrogenation, J PHYS CH B, 104(47), 2000, pp. 11127-11145
Authors:
Pallassana, V
Neurock, M
Citation: V. Pallassana et M. Neurock, First-principles periodic density functional study of the hydrogenation ofmaleic anhydride to succinic anhydride over palladium(111), J PHYS CH B, 104(40), 2000, pp. 9449-9459
Authors:
Bardin, BB
Davis, RJ
Neurock, M
Citation: Bb. Bardin et al., Ammonia adsorption on Keggin-type heteropolyacid catalysts explored by density functional quantum chemistry calculations, J PHYS CH B, 104(15), 2000, pp. 3556-3562
Authors:
Willson, SP
Andrews, L
Neurock, M
Citation: Sp. Willson et al., Characterization of the reaction products of laser-ablated lanthanide metal atoms with nitric oxide. Infrared spectra of the NLnO molecules in solid argon, J PHYS CH A, 104(16), 2000, pp. 3446-3456
Authors:
Hansen, EW
Neurock, M
Citation: Ew. Hansen et M. Neurock, First-principles-based Monte Carlo methodology applied to O/Rh(100), SURF SCI, 464(2-3), 2000, pp. 91-107
First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces
Authors:
Pallassana, V
Neurock, M
Hansen, LB
Norskov, JK
Citation: V. Pallassana et al., First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces, J CHEM PHYS, 112(12), 2000, pp. 5435-5439
Authors:
Hansen, EW
Neurock, M
Citation: Ew. Hansen et M. Neurock, First-principles-based Monte Carlo simulation of ethylene hydrogenation kinetics on Pd, J CATALYSIS, 196(2), 2000, pp. 241-252
Authors:
Pallassana, V
Neurock, M
Citation: V. Pallassana et M. Neurock, Electronic factors governing ethylene hydrogenation and dehydrogenation activity of pseudomorphic Pd-ML/Re(0001), Pd-ML/Ru(0001), Pd(111), and Pd-ML/Au(111) surfaces, J CATALYSIS, 191(2), 2000, pp. 301-317
Authors:
Neurock, M
Pallassana, V
van Santen, RA
Citation: M. Neurock et al., The importance of transient states at higher coverages in catalytic reactions, J AM CHEM S, 122(6), 2000, pp. 1150-1153
Authors:
Pallassana, V
Neurock, M
Coulston, GW
Citation: V. Pallassana et al., Theoretical density functional analysis of maleic anhydride chemisorption on Pd(111), Re(0001), and bimetallic Pd-ML/Re(0001) and Pd-ML//Mo(110) pseudomorphic overlayers, J PHYS CH B, 103(42), 1999, pp. 8973-8983
Authors:
Kragten, DD
van Santen, RA
Neurock, M
Lerou, JJ
Citation: Dd. Kragten et al., A density functional study of the acetoxylation of ethylene to vinyl acetate catalyzed by palladium acetate, J PHYS CH A, 103(15), 1999, pp. 2756-2765
Authors:
Neurock, M
Citation: M. Neurock, First-principles analysis of the hydrogenation of carbon monoxide over palladium, TOP CATAL, 9(3-4), 1999, pp. 135-152
Authors:
Neurock, M
van Santen, RA
Citation: M. Neurock et Ra. Van Santen, Preface: Advances and applications of quantum chemistry and molecular simulation to heterogeneous catalysis, CATAL TODAY, 50(3-4), 1999, pp. 445-450
Authors:
Pallassana, V
Neurock, M
Coulston, G
Citation: V. Pallassana et al., Towards understanding the mechanism for the selective hydrogenation of maleic anhydride to tetrahydrofuran over palladium, CATAL TODAY, 50(3-4), 1999, pp. 589-601
Authors:
Pallassana, V
Neurock, M
Hansen, LB
Hammer, B
Norskov, JK
Citation: V. Pallassana et al., Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and Pd-ML/Re(0001), Re-ML/Pd(111) pseudomorphic overlayers, PHYS REV B, 60(8), 1999, pp. 6146-6154
Authors:
Hansen, E
Neurock, M
Citation: E. Hansen et M. Neurock, Predicting lateral surface interactions through density functional theory:application to oxygen on Rh(100), SURF SCI, 441(2-3), 1999, pp. 410-424
Authors:
Hansen, EW
Neurock, M
Citation: Ew. Hansen et M. Neurock, Modeling surface kinetics with first-principles-based molecular simulation, CHEM ENG SC, 54(15-16), 1999, pp. 3411-3421
Authors:
Pallassana, V
Neurock, M
Citation: V. Pallassana et M. Neurock, Theoretical density functional study of the hydrogenation of maleic acid over Pd and Re surfaces, CHEM ENG SC, 54(15-16), 1999, pp. 3423-3431
Authors:
Bardin, BB
Bordawekar, SV
Neurock, M
Davis, RJ
Citation: Bb. Bardin et al., Acidity of Keggin-type heteropolycompounds evaluated by catalytic probe reactions, sorption microcalorimetry, and density functional quantum chemicalcalculations, J PHYS CH B, 102(52), 1998, pp. 10817-10825