Publications
The Rotunda
COMPUTATIONAL CATALYSIS GROUP

Department of Chemical Engineering. University of Virginia

Department of Chemical Engineering
University of Virginia
Charlottesville, VA 22904

Send questions or comments about the website to nks4a AT virginia DOT edu

 

 

127)         Janik, M.J., C.D. Taylor, and M. Neurock, “First Principles Analysis of the Electrocatalytic Oxidation of Methanol and Carbon Monoxide”,  Topics in Catal., Submitted, 2006.

 

126)         Janik, M.J., and M. Neurock, “A first principles analysis of the electro-oxidation of CO over Pt (111)”, Electrochem. Acta, Accepted, 2006.

 

125)         Taylor, C.D., R.G. Kelly, and M. Neurock, “First-Principles Analysis of the Electronic Interactions between Hydroxyl and Copper at the Electrochemical Interface”, Electrochem. Acta, submitted, 2006

 

124)         Kapur, N. and M. Neurock, "Electrode Spacing and Coverage Effects on Electron Transport Across Molecular Junctions: An Ab Initio Analysis of Au(111)-Octane-Dithiol-Au(111)”, J. Phys. Chem. C  submitted, 2006.

 

123)         Akpa, B.S., L.F. Gladden, K. Hindle, M. Neurock & D.W. Rooney, N. Sinha, E.H. Stitt & D. Weber, ” Solvent Effects in the Hydrogenation of MEK: An Experimental and Theoretical Study”, Chem. Eng. Sci., submitted, 2006.

 

122)         Li, H., C. McCabe, P.T. Cummings, C.Y. Lee, and M. Neurock, "Evaluation of the Structural

Properties of Alkane Silsesquioxanes Using Ab Initio Methods", J. Phys. Chem. B, Accepted.

 

121)         Janik, M.J., R.J. Davis, and M. Neurock, “A Density Functional Theory Study of the Alkylation of Isobutane and Butene over Phosphotungstic Acid, J. Catal., 244, 65-77, 2006.


 120)        Taylor, C.D., R.G. Kelly, and M. Neurock,"First Principles Calculations of Electrochemically

Controlled Hydrogen Mobility and Uptake at the Ni(111)/H2O Interface, J. Electrochem. Soc., in press, 2006

 

119)         C.D. Taylor, M.J. Janik, R.J. Kelly, and M. Neurock, Ab Initio Simulations of Electrochemical and Electrocatalytic Systems”, Molec. Simul., 2006, in press.

                                                                                                             

118)         Rossmeisl, J., J. Norskov, C. D. Taylor, M.J. Janik, and M. Neurock, “Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111)”, J. Phys. Chem. B, 110, 43, 2183-21839, 2006.

 

117)         Ge, Q., R. Meyer, M. Neurock, J. Lockmeyer, R. Yates, M. Lemanski, D. Reinalda, "An Ab Initio Comparison of Adsorption and Diffusion of Silver Atoms on Various Alumina Surfaces", Surf. Sci., accepted, 2006.

 

116)         Taylor, C.D., R.G. Kelly, and M. Neurock, “First-Principles Analysis of the Oxidation of the Cu(111) Surface Under Electrochemical Conditions” , J. Am. Chem. Soc. (Comm), submitted, 2006.

 

115) Ge, Q., and M. Neurock, "CO Adsorption and Dissociation over Stepped Co Surfaces", J.  

                 Phys. Chem. B, 110 (31), 15368-15380, 2006.

 

114)           Mei, D., Priyam A. Sheth, Matthew Neurock C. M. Smith, "First-Principles Based Kinetic

Monte Carlo Simulation of the Selective Hydrogenation of Acetylene over Pd(111)", J. Phys. Chem. B,  J. Catal., 242, 1, 1-15, 2006.

 

113)         Janik, M. J., R.J. Davis, and M. Neurock, “A Quantum Chemical Study of Teriary Carbenium Ions in Acid Catalyzed Hydrocarbon Conversions over Phosphotungstic Acid, Catal. Today, 116 (2): 90-98, 2006.

 

112)         Taylor, C. D., R.G. Kelly, and M. Neurock, “First-principles calculations of the electrochemical reactions of water at an immersed Ni(111)/H2O interface”, J. Electrochem. Soc., 153, 2, E207-E214, 2006.

 

111)       Saeys, M., M.F. Reyniers, M. Neurock, and G.B. Marin, “Adsorption of cyclohexadiene,

cyclohexene, and cyclohexane on Pt(111)”, Surf. Sci., 600 (16): 3121-3134 2006.

 

110)       D. Stacchiola, F. Calaza, L. Burkholder, A.W. Schwabacher, M. Neurock and W.T. Tysoe, Probing Elementary Steps Under Reaction Conditions Using Infrared Spectroscopy, Ciencia, submitted, 2005.

                

109)        Taylor, C. D., and M. Neurock, “Theoretical Insights into the Structure and Reactivity of the Aqueous/Metal Interface”, Current Opinions in Solid State and Materials Science, 9 (1-2): 49-65, 2005.

 

108)         Taylor, C. D., R. G. Kelly, M. Neurock, "Enhanced Water Bilayer Assembly on a Metal Surface Via Inversion and Secondary Deposition", Phys. Rev. B, Submitted, 2005.

 

107)         Taylor, C.D., S. A. Wasileski, J. Fanjoy, J.S. Filhol, M. Neurock, First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential from Atomic and Electronic Structure",  Phys. Rev. B, 73, 165402, 2006.

 

106)         Janik, M.J., R.J. Davis, and M. Neurock, A Quantum Chemical Study of the Loss of Structural Water and Decomposition of Heteropolyacids of the Keggin Structure, J. Phys. Chem. B, 110 (9), 4170-4178, 2006.

 

105)         Yang, J., M.J. Janik, M. Neurock, R.J. Davis,  A. Zheng, F. Deng, C. Ye, Using 2-13C Acetone to Probe the Location and Acidity of Protons in Keggin H3PW12O40: a Solid State NMR and DFT Quantum Chemical Study", J. Am. Chem. Soc., 127, 51, 18274-18280, 2005.

 

104)         Stacchiola, D., F. Calaza, M. Neurock and W. T. Tysoe, "Structure and Decomposition Pathways of Vinyl Acetate on Pd(111)", Surf. Sci., 598 (1-3): 263-275,  2005

.

103)         Saeys, M.,. M.F. Reyniers, J. W. Thybaut, G. B. Marin, and  M. Neurock, "A First Principles Based Kinetic Model for the Hydrogenation of Toluene", J. Catal., 236, 1, 129-138, 2005.                

102)         Filhol, J. S., and M. Neurock, “First-Principles Elucidation of the Electrochemical Activation of Water over Pd”, Angew. Chemie Internation (Frontispiece),  45, 3, 402 – 406 and Angewandte Chemie German Ed., 118, 3, 416 - 420.

 

101)         Palmer, M. and M. Neurock, Density Functional Theory Investigation of Metal-Containing Polyamine Macrocycle Catalysts Capable of Direct Oxidation of Benzene to Phenol, Inorg. Chem., submitted 2004.

 

100)         Cao, D., Lu, G,-Q., A. Wieckowski, S.A. Wasileski, and M. Neurock, Mechanisms of Methanol Decomposition on Platinum: A Combined Experimental and Ab Initio Approach, J. Phys. Chem. B., 109 (23): 11622-11633, 2005.

 

99)           Janik, M. J., R.J. Davis, and M. Neurock, "The Relation Between Adsorption and Solid Acid Acidity of Heterpolyacids", Catal. Today, 105, 134-143, 2005.

 

98)           Campbell, K., M.J.Janik, R.J. Davis, and M. Neurock, "Ab Initio and Microcalorimetric Investigations of Alkene Adsorption Energetics on Phosphotungstic Acid", Langmuir, 21 (10): 4738-4745, 2005

 

97)          Stacchiola, D., F. Calaza, L. Burkholder, A. Schwabacher, M. Neurock and W. T. Tysoe, Angew. Chemie Int. Ed., "Elucidation of the Reaction Mechanism for the Catalytic Synthesis of Vinyl Acetate by Pd", 44 (29): 4572-4574 2005.

 

96)           Wen, H., M. Neurock, and H.N.G. Wadley, Influence of Oxygen on the Interfacial Stability of Cu on Co(0001) thin films, Phys. Rev. B, 2004, accepted.

 

95)           Chan, E.,  X. Zhang, C.Y. Lee, M. Neurock, and S.C. Glotzer, "Simulations of Tethered Organic/Inorganic Nanocube-Polymer Assemblies", Macromolec. 38 (14): 6168-6180 JUL 12 2005

94)           Sheth, P. A., M. Neurock, and C.M. Smith, "The Effect of Pd-Ag Alloys on the Hydrogenation of Acetylene-Ethylene Mixtures: A Quantitative First Principle Study", J. Phys. Chem. B., 109 (25): 12449-12466. 2005

 

93)           Janik, M., R.J. Davis, and M. Neurock, "Anhydrous and Water-Assisted Proton Mobility in Phosphotungstic Acid", J. Am. Chem. Soc., 127 (14): 5238-5245, 2005.

 

92)           Kieken, L., M. Neurock, and D. Mei, "First-Principles Based Kinetic Monte-Carlo Simulation of the Steady-State Decomposition of Nitric Oxide in Excess Dioxygen on Pt-Au(100) Alloy Model Surfaces, J. Phys. Chem. B, 109(6); 2234-2244. 2005.

 

91)           Neurock, M., S. Wasileski, and D. Mei, "From First Principles to Catalytic Performance: Tracking Molecular Transformations", Chem. Eng. Sci.,59, 22-23, 4703-4714, 2004.

 

90)           J. Tai, Q. Ge, M. Neurock, R.J. Davis, "CO2 Adsorption on Model Cesium Oxide Surfaces", J. Phys. Chem. B, 108 (43): 16798-16805, 2004.

 

89) Cummings, P., S. Glotzer, J. Kieffer, C. McCabe, and M. Neurock, "Multiscale Simulation of the Synthesis, Assembly and Properties of Nanostructured Organic/Inorganic Hybrid Materials", Journal of Computational and Theoretical Nanoscience, 1, 265-279, 2004.

 

 

88)           Saeys, M., M.-F. Reyniers, M. Neurock, and G. B. Marin, "Ab Initio Reaction Path Analysis of Benzene Hydrogenation to Cyclohexane on Pt(111)", J. Phys. Chem. B, 109(6); 2064-2073, 2005.

 

87)           Janik, M. J., R.J. Davis, and M. Neurock, "First-Principles Analysis of the Location and Proton Affinity of Acid Sites in the Secondary Structure of Phosphotungstic Heteropolyanions", J. Phys. Chem. B, 108 (33): 12292-12300, 2004.

 

86)           Saeys, M., J.W. Thybaut, M. Neurock, and G.B. Marin, Kinetic Models for Catalytic Reactions from First Principles: Benzene Hydrogenation", Mol. Physics, Mol. Physics, 102, 4, 2004

 

85)           Mei, D., Q. Ge, M. Neurock, L. Kieken, and J. Lerou, "First-Principles-Based Dynamic Monte Carlo Simulation of Nitric Oxide Decomposition over Pt and Rh Surfaces under Lean-burn Conditions", Mol. Physics, 102, 4, 361-369, 2004.

 

84)           Zhou, X., H.N.G. Wadley, J.S. Filhol, and M. Neurock, "Charge Transfer Embedded Atom Potentials for the O-Al-Zr System", Phys. Rev. B, 69 (3), 035402, 2004

 

83)           M. J. Janik, K.A. Campbell, B.B. Bardin, R. J. Davis, and M. Neurock, "A Computational and Experimental Study of Anhydrous Phosphotungstic Acid and its Interaction with Water Molecules" Applied Catal. A: General, 256 (1-2), 51-68, 2003.

 

82)           Desai, S. K., and M. Neurock, "A Periodic Density Functional Theory Analysis of CO Oxidation over Pt and Pt66.7%Ru33.3% (111) Surfaces", Electrochim. Acta, 48 (25-26), 3759-3773, 2003.

 

81)           Neurock, M., "Perspectives on First-Principles Elucidation and the Design of Active Sites", J. Catal.,  216 (1-2): 73-88, 2003.

 

80)           Ge, Q., and M. Neurock, "Structure dependence of NO adsorption and dissociation on platinum surfaces", J. Am. Chem. Soc., 126 (5), 1551-1559, 2004.

 

79)           Desai, S.K., and M. Neurock, "A First Principles Investigation of Water Activation over PtRu Surfaces", Phys. Rev. B, 68, 075420, 2003.

 

78)           Saeys, M. Neurock, and G.B. Marin, "Density Functional Theory Analysis of Benzene (De)hydrogenation on Pt(111): Addition and Removal of the First Two H-atoms" , J. Phys. Chem. 107 (16), 3844-3855, 2003.

 

77)           Ge, Q, and M. Neurock, "Correlation of adsorption energy with surface structure:

                Ethylene adsorption on Pd surfaces", Chem. Phys. Lett., 358, 5-6, 377 - 382, (2002).

 

76)           Saeys, M. Neurock, and G.B. Marin, "Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(111): Origin of the CH stretch red-shift", Surf. Sci., 513, 2, 315-327, (2002).

 

75)           Sheth, P., S. Desai, and M. Neurock, "Acetylene Hydrogenation over Pd(111)", J. Phys. Chem., J. Phys. Chem. B, 107 (9): 2009-2017, (2003).

 

74)           Ionel Ciobica, G. Kramer, M. Neurock, Q. Ge, and R.A. van Santen, “Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001)”, J. Catal., 212 (2): 136-144, 2002.

 

73)           Saeys, M., Marie-Françoise S.G. Reynier, M. Neurock and G. B. Marin, "Density Functional study of Benzene adsorption on Pt(111), Density Functional Study of Benzene Adsorption on Pt(111)", J. Phys. Chem. B.,106(30); 7489-7498, 2002.

 

72)           Neurock, M. and D. Mei, "Effects of Alloying Pd and Au on the Hydrogenation of Ethylene: An Ab Inito Based Dynamic Monte Carlo Study", Topics in Catal., 20, 1, 5-23, 2002.

 

71)           Palmer, M., M. Neurock, and M. Olken, "Periodic Density Functional Theory Study of the Dissociative Adsorption of Molecular Oxygen over La2O3", J. Phys. Chem. B, 106(25), 6543-6547, (2002).

 

70)           Palmer, M., M. Neurock, and  M. Olken, “Periodic Density Functional Theory Study of Methane Activation over La2O3: Activity of O2-, O-, O22-, Oxygen Point Defects, and Sr2+-Doped Surface Sites,  J. Am. Chem. Soc., 124(28), 8452-8461, (2002).

 

69)           Desai, S., and M. Neurock, "A Periodic Density Functional Theory Study of the Dehydrogenation of Methanol over Pt(111)", J. Phys. Chem.,106(10); 2559-2568, 2002.

 

68)           Zhou, X.W.,  W. Zou, R. A. Johnson, H. Wen, M. Neurock, and H. N. G. Wadley, “Searching for New Magnetoelectronic Materials”, submitted, 2002.

67)           Cheng, H., J. Mitchell, K. Hayes, M. Neurock, C. Smead, Q. Ma, and K. Klier, “First-Principles Studies on Heterogeneous Catalysis of Amination: Mechanisms and Support Effects”, Strength from Weakness: Structural Consequences of Weak Interactions in Molecular Supermolecules and Crystals, ed. A. Domenicano and I. Hargittai, Kluwer Academic Pub., 21, 385-403, 2002.

 

66)           V. Pallassana. and M. Neurock, “Theoretical Analysis of Reaction Paths in the Hydrogenolysis of Acetic Acid to Ethanol over Pd(111)”, J. Catal., 209, 289-305, 2002.

 

65)           Koper, M.T.M, R.A. van Santen, and M. Neurock, “Theory and Modeling of Catalytic and Electrocatalytic Reactions”, Catalysis and Electrocatalysis at Nanoparticle Surfaces, Marcel Dekker, Inc. New York, 1-34, 2003.

 

64)           Ge, Q., M. Neurock, and H. Wright, A First Principles Study of Carbon-Carbon Coupling Reaction Over the {0001) Surfaces of Co and Ru, J. Phys. Chem. B  (Communication), 106(11); 2826-2829, 2002.

 

63)           Mei, D., E.W. Hansen, and M. Neurock, "Ethylene Hydrogenation over Bimetallic Pd/Au(111) Surfaces: Application of Quantum Chemical Results and Dynamic Monte Carlo Simulation",  J. Phys. Chem. B, 107 (3): 798-810, 2003.

 

62)           Ge, Q, S.K. Desai, M. Neurock, K. Kourtakis, and K, Schweibert, "CO Adsorption on Pt-Ru Surface Alloys and on the Surface Pt-Ru Bulk Alloy", J Phys. Chem. B 105 (39): 9533-9536, 2001.

 

61)           Venkataraman, P.S., M. Neurock, V. S. Lusvardi, J. J. Lerou, D.D. Kragten and R.A. van Santen, “Periodic Density Functional Theory Analysis of Ethylene Dehydrogenation over Pd(111)”, J. Phys. Chem. B,106(7), 1656-1669, 2002.

 

60) Hansen, E.W., and M. Neurock, “First-Principles Based Kinetic Simulations  

              of  Acetic Acid Temperature Programmed Reaction on Pd(111)”, J. Phys. 

              Chem. B 105 (38): 9218-9229, 2001.

 

59)           Neurock, M., E.W. Hansen, and D. Mei, “From First-Principles to Catalytic Turnovers, Stud. In Surf. Sci. and Catal.”, April 2001.

 

58)           van Santen, R.A., and M. Neurock, Molecular Modeling of Heterogeneous Catalytic Reactivity, Encyclopedia of Catalysis, ed. I.T. Horvath. J. Wiley, 2002.

 

57)           Desai, S.K., P. Venkataraman, and M. Neurock, A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111), J. Phys. Chem. B, 105 (38): 9171-9182, 2001.

 

56)           Neurock, M.,  X. Zhang, M. Olken, M. Jones, D. Hickman, B. Gulotty, and T. Calverley, A First Principle Analysis of Ethylene Chemisorption on Copper Chloride Clusters, J. Phys. Chem. B, 105 (8): 1562-1572, 2001.

 

55)           Wadley, H.N.G. , X. Zhou, R.A. Johnson, and M. Neurock, Mechanisms, Models and Methods of Vapor Deposition, Prog. Mater. Sci. , 46 (3-4): 329-377 2001.

 

54)           Venkataraman, P., and M. Neurock, First-Principles Periodic Density Functional Study of the Hydrogenation of Maleic Anhydride to Succinic Anhydride over Pd(111), J. Phys. Chem.B,104, 40, 9449-9459, 2000.

 

53)           Hansen, E.W., and M. Neurock, First-Principles-Based Simulation of Ethylene Hydrogenation Kinetics on Pd(100), J. Catal., 196 (2): 241-252, 2001.

 

52)           Neurock, M. E. Hansen, D. Mei, P. S. Venkataraman, From first-principles to catalytic turnovers: Ethylene hydrogenation over palladium, Stud. Surf. Sci. Catal.,133, 19-40, 2001.

                                                                                                                                          

51)           Hansen, E.W., and M. Neurock, First-Principles Monte Carlo Methodology Applied to O/Rh(100),

                 Surf. Sci., 464: (2-3) 91-107, 2000.

 

50)           Venkataraman, P. , M. Neurock, L. B. Hansen, and J.K. Norskov, First Principles Analysis of Hydrogen Chemisorption on Pd-Re Alloyed Overlayers and Alloyed Surfaces, J. Chem. Phys., 112(12):5435-5439, 2000.

 

49)           Neurock, M., and R.A. van Santen, “A First-Principles Analysis of C-H Bond Formation in Ethylene Hydrogenation, J. Phys. Chem. B, 104 (47) , 11127-11145, 2000.

 

48)           Bardin, B. B., R.J. Davis, and M. Neurock, Ammonia Adsorption on Keggin-Type Heteropolyacid Catalysts Explored by Density Functional Quantum Chemical Calculations”, J. Phys. Chem. B, 104(15); 3556-3562, 2000.

 

47)           Neurock, M., P.S. Venkataraman, and R.A. van Santen, “The Importance of Transient States at Higher Coverages in Catalytic Reactions”, J. Am. Chem. Soc., 122(6):1150-1153, 2000.

 

46)           Wilson, S.P., L. S. Andrews, and M. Neurock, “Characterization of the Reaction Products of Laser-Ablated Lanthanide Metal Atoms with Nitric Oxide.  Infrared Spectra of OLnN, OLnN- and Ln(02-NO) in Solid Argon”, J. Phys. Chem., 104(16); 3446-3456, 2000.

 

45)           O’Connell, J.P., and M. Neurock, “Trends in Property Estimation for Process and Product Design”, Frontiers of Computer Aided Process Design, 2000.

 

44)           Venkataraman, P.S., and M. Neurock, “DFT Analysis of Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic Pd(111)/M(111) [M=Re, Ru, Pd, and Au] Surfaces, J. Catal., 191, 2, 301-317, 2000.

 

43)           Kragten, D., R. A. van Santen, M. Neurock, W. D. Provine, and J.J. Lerou, "Density Functional Analysis of the Homogeneous Acetoxylation of ethylene to Vinyl Acetate”, 103(15); 2756-2765, 1999.

 

42)           Neurock, M., "First-Principles Analysis of the Hydrogenation of Carbon Monoxide over Palladium", Topics in Catalysis, 9(3-4):135-152, 1999.

 

41)           Venkataraman, P.S., M. Neurock, and G.W. Coulston, “Theoretical Density Functional Analysis of Maleic Anhydride Chemisorption on Pd(111), Re(0001) and Bimetallic PdML/Re(0001), PdML/Mo(110) Pseudomorhic Overlayers”, J. Phys. Chem., 103, 42, 8973-8983, 1999.

 

40)           Venkataraman, P.S., M. Neurock, L. Hansen, B. Hammer, and J.K. Norskov, “Theoretical Analysis of Hydrogen Chemisorption on Pd(111), Re(0001), and PdML/Re(0001), ReML/Pd(111) Pseudomorphic Overlayers, Phys. Rev. B, 60, 8, 1999.

 

39)           Hansen, E.W., and M. Neurock, “Predicting Lateral Surface Interactions through Density                  Functional Theory: Application to Oxygen on Rh(100), Surf. Sci., 441(2-3):410-424, 1999.

 

38)           Hansen, E.W., and M. Neurock, “Modeling Surface Kinetics with First-Principles-Based                  Molecular Simulation”, Chem. Eng. Sci., 54, 15-16, 3411-3421, 1999.

 

37)           Venkataraman, P.S., and M. Neurock, “Theoretical Density Functional Study of the                  Hydrogenation of  Maleic Acid Over Pd and Re Surfaces”, Chem. Eng. Sci., 3423-3431,                  1999.

 

36)           Bardin, B.B., S. Bordawalker, M. Neurock, and R.J. Davis, “Acidity of Keggin-Type Heteropolycompounds Evaluated by Catalytic Probe Reactions, Sorption Microcalorimetry and Density Functional Quantum Chemical Calculations, J. Phys. Chem. B., 102 (52)  10817-10825, 1998.

 

35)            Andrews, L., A. Citra, G. V. Chertihin, W.D. Bare, and M. Neurock, “Reactions of Laser-         Ablated   CO and Ni Atoms with Nitrogen Atoms and Molecules - Infrared Spectra and DFT          Calculations of  Metal Nitride”, J. Phys. Chem. A., 102(15):2561-2571, 1998.

 

34)           Neurock, Matthew, and P.S. Venkataraman, "Modeling Transition States for Selective Catalytic Hydrogenation Paths on Transition Metal Surfaces", Transition States in Catalysis, American Chemical Society, ACS Symposium Series 721., 226-244, 1999.

 

33)            Neurock, M. and E.W. Hansen, "First-Principles-Based Molecular Simulation of          Heterogeneous Catalytic Surface Chemistry", Comp. Chem. Engng., 22, 1045-1060, 1998.

 

32)           Venkataraman, P.S., M. Neurock, and G. W. Coulston, "Towards Understanding the Mechanism for the Selective Hydrogenation of Maleic Anhydride to Tetrahydrofuran over Palladium", Catal. Today, 50, 589-601, 1999.

 

31)           van Daelen, M.A., M. Neurock, and R.A. van Santen, "Reactivity of Diatomic Molecules on          Cu(100), Surf. Sci., 417(2-3):247-260, 1998.

 

30)            G.P. Kushto, P.F. Souter, L. Andrews, and M. Neurock, "A Matrix Isolation FT-IR and

                  Quasirelativistic Density Functional Theory Investigation of the Reaction Products of Laser-         Ablated   Uranium Atoms with NO, NO2 and N2O", J. Phys. Chem., 106, (14), 5894-5903,          1997.

 

29)           A. Citra, G. V. Chertihin, L. Andrews, and M. Neurock, Reactions of Laser Ablated Nickel Atoms with Dioxygen.  Infrared Spectra and Density Functional Calculations of Nickel Oxides NiO, ONiO, Ni2O2, Ni2O3, Superoxide NiOO, Peroxide Ni(O2) and Higher Complexes in Argon" J. Phys. Chem., A, 101, 3109-3118, 1997.

 

28)            Souter, P., G.P Kushto, L.S. Andrews, and M. Neurock, "Experimental and Theoretical          Evidence for the Formation for Several Uranium Hydride Molecules", J. Am. Chem. Soc.,          119, 1682-1687, 1997.

 

27)            Souter, P., G.P Kushto, L.S. Andrews, and M. Neurock, "Experimental and Theoretical          Evidence for the Formation for Several Thorium Hydride Molecules", J. Phys. Chem. A, 101,          1287-1291, 1997.

 

26)            Neurock, M., "Reaction Coordinate Analyses of Transition Metal Catalyzed C-H and C-S          Activation Paths", Appl. Catal., 160, 169, 1996.

 

25)           Chertihin, G.V., L. Andrews, and M. Neurock, "Reactions of Laser Ablated Iron Atoms with Nitrogen Atoms and Molecules.  Matrix Infrared Spectra and Density Functional Calculations of Novel Iron Nitride Molecules", J. Phys. Chem., 100, 35, 14609-14617, 1996.

 

24)            Neurock, M., and L.E. Manzer, "Theoretical Insights on the Mechanism of Olefin          Epoxidation by H2O2 with Titanium Silicalite", Chem. Comm., 1133-1134, 1996.

 

23)            Andrews, L., G.V. Chertihin, A. Citra, and M. Neurock, "Reactions of Laser Ablated Iron          Atoms with N2O, NO, and O2 in Condensing Nitrogen.  Infrared Spectra and Density          Functional Calculations of Ternary Iron Nitride Oxide Molecules", J. Phys. Chem., 100,          11235-11241, 1996.

 

22)            Andrews, L., P. Hassanzadeh, B. D. Brabson, A. Citra, and M. Neurock, "Reactions of Nitric          Oxide with Sulfur Species.  Infrared Spectra and Density Functional Theory Calculations for          SNO, SNO+, SSNO and SNNO in Solid Argon", J. Phys. Chem., 100, 8273-8279, 1996.

 

21)            Neurock, M., W.D. Provine, D.A. Dixon, G.W. Coulston, J.J. Lerou, and R. A. van Santen,          "First Principle Analysis of the Catalytic Reaction Pathways in the Synthesis of Vinyl          Acetate", Chem. Eng. Sci., 51, 10, 1691-1699, 1996.

 

20)            Brabson, G.V., A. Citra, L. Andrews, R.D. Davy, and M. Neurock, "Formation, Spectroscopy,          Photochemistry, and Quantum Chemistry of the (S2)(O2) Complex in Solid Argon", J. Am.          Chem. Soc., 118, 5469-5473, 1996.

 

19)            Hassanzadeh, P., A. Citra, and L. Andrews, and M. Neurock, "Laser Evaporated Aluminum          Atom       Reactions with Halogen Molecules.  Infrared Spectra of AlXn (X=F, Cl, Br, I; n=1,          2, 3) in Solid  Argon", J. Phys. Chem., 100, 7317-7325, 1996.

 

18)            Chertihin, G.V., W. Saffel, J.T. Yustein, L. Andrews, M. Neurock, A. Ricca, and C. W.          Bauschlicher, Jr., "Reactions of Laser Ablated Iron Atoms with Oxygen Molecules in

              Condensing  Argon.  Infrared Spectra and Density Functional Calculations of Iron Oxide

              Product Molecules", J. Phys. Chem., 100, 5261-5273, 1996.

 

17) van Santen, R. A., and M. Neurock, "Concepts in Theoretical Catalytic Reactivity", Catal.

               Reviews - Sci. Eng., 37, 4, 557-698, 1995.

        

16) Korre', S., M. Neurock, M.T. Klein, Hydrocracking of Model Polynuclear Aromatic

              Hydrocarbons: Quantification of the Effect of Structure, Composition and Temperature on 

              Reactivity, R. J. Quann, Chem. Eng. Sci., 49, 24A, 4191-4210, 1995.

 

15) Neurock, M., A. Nigam, D. Trauth, and M.T. Klein, Chem. Eng. Sci., 49, 24A, 4153-4177,

              1995.

 

14)            Stark, S., M. Neurock, and M.T. Klein, "Comparison of MIMD and SIMD form Monte Carlo          Modelling of Kinetically Coupled Reactions", Applications in Parallel Processing, Special 

               Issue of Computers in Chemical Engineering , 19, 6/7, 719. 1995.

 

13) Neurock, M., R. A. van Santen, W. Biemolt, and A.P.J. Jansen, "Atomic and Molecular 

              Oxygen as Chemical Precursors in the Oxidation of Ammonia by Copper", J. Amer. Chem. 

              Soc., 116, 15, 6860-6872, 1995.

        

12)           Neurock, M., and R.A. van Santen, "Theory of Carbon-Sulfur Bond Activation by Small Metal Sulfide Particles", J. Amer. Chem. Soc., 116, 10, 4427-4439, 1994.

 

11) Petti, T. F., D. M. Trauth, S. M. Stark, M. Neurock, M. Yasar, M. T. Klein, "CPU Issues in 

               the Representation of Molecular Structure of Petroleum Resid Through Characterization, 

               Reaction and Monte Carlo Modelling", Energy and Fuels, 8, 570-575, 1994.

 

10)           Trauth, D.M., S. M. Stark, T. Petti, M. Neurock, M. Yasar, and M. T. Klein, "Representation of the Molecular Structure of Petroleum Resid Through Characterization and Monte Carlo Modelling", Energy and Fuels, 8, 576-580, 1994.

 

9)              Landau R. N., S. Korre' , M. Neurock, M.T. Klein and R.J. Quann, "Hydrocracking phenanthrene and 1-methyl naphthalene: Development of Linear Free Energy Relationships", in Catalytic Hydroprocessing of Petroleum and Distillates, eds. M. Oballa and S. Shih, Marcel Dekkar,     421-432, 1993.

 

8)              Neurock, M., and M.T. Klein, "Linear Free-Energy Relationships in Applied Kinetics: Motivation and Methods", J. of Poly. Arom. Hydr., 3, 231-246, 1993.

        

7)               Biemolt, W., A.P.J. Jansen, M. Neurock, G.J.C.S. van de Kerkhof, and R.A. van Santen, "The          Oxidation of Ammonia by Copper", Surface Science, v287-288, 183-187, 1993.

 

6) Stark, S. M., M. Neurock, and M.T. Klein, "Strategies for Modelling Kinetic Interactions in  

               Complex Mixtures: Monte Carlo Algorithms for MIMD Parallel Architectures", Chem. Eng.   

               Sci., 48, 24, 4081-4096, 1993.

5) Klein, M. T., M. Neurock, and H. C. Foley, "Reaction Pathway Analysis:  Global Molecular    and Mechanistic Perspectives", ACS Symposium Series: Selectivity and Catalysis, 290-315, 1992.

 

4) Liguras, D. T., M. Neurock, M.T. Klein, R. Harding, and R. Gatte, "Molecular Modelling of

               Fluid Catalytic Cracking: Monte Carlo Techniques", AIChE Symposium Series: FCC

               Technology Fundamentals, 68-75, 1992.

 

3) Trauth, D. M., M. Yasar, M. Neurock, A. Nigam, and M.T. Klein, "Asphaltene and Resid  

               Pyrolysis: Effect of Asphaltene Environment", Fuel Science and Technol. Int'l., 10 (7), 1161-

               1179, 1992.

 

2) Nigam, A., M. Neurock, S. M. Stark, and M. T. Klein, “Reconciliation of Molecular Detail

              and Lumping: An Asphaltene Thermolysis Example”, ACS Symposium on Kinetic and          Thermodynamic Lumping of Multicomponent Mixtures, Elsevier Sci. Pub. Co., 181-206,          1991.

 

1)              Neurock, M., A. Nigam, C. Libanati, and M. T. Klein, "Monte Carlo Simulation of Complex Reaction Systems: Molecular Structure and Reactivity in Modelling Heavy Oils", Chem. Eng. Sci., 45, 8, p.2083-2088, 1990.

 

                  Books

2)              Molecular Heterogeneous Catalysis: A Mechanistic and Computational Approach, Authors: Rutger A. van Santen and Matthew Neurock, VCH-Wiley, Inc. 2006.

 

1)         Applying Moleular and Materials Modeling, Authors: Westmoreland, P., P.A. Kollman, A.M. Chaka, P.T. Cummings, K. Morokuma, M. Neurock, E. Stechel, P. Vashishta, , Kluwer Acad. Publ., Dordrcht, 2002.

 

                 Invited Publications and Book Chapters

 

7)              Wasileski, S.A., C.D. Taylor, and M. Neurock, “Modeling Electrocatalytic Reaction Systems from First Principles”, in Device and Materials Modeling for the PEM fuel Cell, Ed. S. Paddison, Springer, 2005.

 

6) Neurock, M., "Catalytic Surface Reaction Pathways and Energetics from First Principles",  

              Stud. in    Surf. Sci. and Catalysis, Special Issue:  Dynamics and Reaction Kinetics in

              Heterogeneous Catalysis, ed. G. Froment and K. Waugh, Elsevier, 109, 3-34, 1997.

 

5) van Santen, R. A., and M. Neurock, "Theory of Surface Chemical Reactivity", in Handbook  

               of Catalysis, ed. G. Ertl, H. Knoezinger, and J. Weitcamp, Springer Verlag, Inc., 942-958,    

               1997 .

 

4) van Santen, R. A., and M. Neurock, "Chemisorption Theory", in Handbook of Catalysis, ed.     

               G. Ertl, H. Knoezinger, J. Weitcamp, Springer Verlag, Inc., 991-1005, 1997.

 

3) Neurock, M., and M.T. Klein, "Monte Carlo Simulation of Asphaltene Structure, Reactivity,  

              and Reaction  Pathways",  In Asphaltenes and Asphalts, 2. Developments in Petroleum  

              Science, 40B, T. F. Yen and G. V. Chilingarian, Editors (Elsevier Science B. V. 2000),  

              Chapter 4, pp. 40-102.

 

2) Neurock, M., A. Nigam, C. Libanati, and M. T. Klein, "Monte Carlo Modelling of Complex

              Reaction Systems: An Asphaltene Example", Chemical Reactions in Complex Mixtures:  

              The Mobil Workshop, Van Nostrand Reinhold Publ., 126-142, 1991.

 

1) Neurock, M., S.M. Stark, and M.T. Klein, "Molecular Simulation of Kinetic Interactions in  

              Complex Mixtures", Computer-Aided Design of Catalysts and Reactors, Marcel Dekker  

               Inc., 55-88, 1993.

 

                 Edited Journals

1)              Neurock, M., and R.A. van Santen, Guest Editors for Catalysis Today, Advances and Applications of Quantum Chemistry  and Molecular Simulation to Heterogeneous Catalysis, Catalysis Today.  50(3-4): 1999.

                

                  Non-Refereed Publications

 

16)           Neurock, M. Q. Ge, and D. Mei, "From First-Principles to Catalytic Turnovers: Catalytic Decomposition of NOx Under Lean Conditions" Preprints of the Eastern Mediterranean Conference on Chemical Engineering (EMCC3), May, 2003.

 

15)           Neurock, M. and R.A. van Santen, “Preface:  Advances and Applications of Quantum Chemistry and Molecular Simulation to Heterogeneous Catalysis, Catal. Today, 50(3-4):445-450, 1999.

 

14)           Cummings, P. T., C.K. Hall, M. Neurock, A.Z. Panagiotopoulos, B.K. Peterson and P.          Westmoreland, “Future Directions in Molecular Modeling and Simulation: Fundamentals and          Applications”, NSF/DOE Report, 1-18, 1998.

 

13)            Neurock, M., and A. T. Bell," Future Directions for Theoretical Catalysis, Homogeneous,          Heterogeneous, and Surface Reactivity", NSF/DOE Report, 1-31, 1997.

 

12) Neurock, M., P.S. Venkataraman, and G.W. Coulston, "Toward Understanding the   

               Mechanism for the Selective Hydrogenation of Maleic Anhydride to Tetrahydrofuran over 

               Palladium", Prep. Div. of    Petrol., Am. Chem. Soc., April 1997.

 

11)           Dixon, D.A., J. A. Nichols, M. Gutowski, D.R. Jones, J.B. Nicholas, and M. Neurock, "Computational Design of Green Process Technologies", Prep. Div. of Petrol., Am. Chem. Soc., April 1997.

 

10) Dixon, D.A., K.D. Dobbs, M. Neurock, J. J. Lerou, and T. Nakao, The Prediction of

               Molecular Properties for Product Life Cycles, Proceedings of the 9th International Symposia

               on Large Chemical Plants, Antwerp 1-29, 1995.

 

9) Neurock, M., and M.T. Klein, "Molecular Modelling of the Thermal Reaction Pathways and 

               Kinetics of Heavy Hydrocarbon Systems", Prep. Amer. Chem. Soc. Div. Petrol. Chem.,  

               Chicago, 700-704, 1995.

 

8) Neurock, M., and M.T. Klein, "When You Can't Measure - Model", Chemtech, 23, 26-32,  

               1993.

 

7)               Harding, R.H., G.M.Mavrovouniotis, M. Neurock, D.K. Liguras, and M.T. Klein, Molecular          Modelling of Fluid Catalytic Cracking", Prep. AIChE Symposia Reaction Pathway Analysis,  

               1-23,  November 1993.

 

6) Landau, R.N., S. Korre', M. Neurock, R. Quann, and M.T. Klein, "Hydrocracking of Heavy 

               Oils: Development of Structure/Reactivity Correlations for Kinetics", Prep. ACS Div. of Fuel 

               Chem., 1871-1877, 1993.

 

5)              Neurock, M., A. Nigam, D. Trauth, and M. T. Klein, "Asphaltene Pyrolysis Pathways and Kinetics: Feedstock Dependence", AIChE Symp. Series: Tar Sand and Oil Upgrading Technology, 282, vol. 87, 72-79, 1991.

 

4) Neurock, M., C. Libanati, and M. T. Klein, "Modelling of Asphaltene Reaction Pathways: 

               Intrinsic Chemistry", AIChE Symposium Series: Fundamentals of Resid Upgrading, 273, 

               85, 7-14, December 1989.

 

3) Savage, P. E., M. Neurock, and M. T. Klein, "Asphaltene Reaction Pathways: A Chemical  

               Modelling  Analysis", Preprints AIChE Meeting, New Orleans LA, 1-28, April 1988.

 

2) Nigam, A., M. Neurock, C. Libanati, and M. T. Klein, "Asphaltene Reaction Paths:   

               Thermodynamic   and Kinetic Analyses", Preprints AIChE Meeting, Orlando FL, 1-25, April  

               1990.

 

1)           Neurock, M., A. Nigam, and M. T. Klein, "A Computational Chemical Reaction Engineering

Analysis of Asphaltene Hydroprocessing Pathways", Preprints-AIChE National Meeting, San Francisco, 1-8, November 1989.