Journals

A.V. Zeigarnik and R.E. Valdes-Perez and N.I. Egorova
Hydrogen Transfer in Hydrocarbon Conversions over Transition Metal Surfaces
Surface Science, 487(1-3): 146-158, 2001.

A.V. Zeigarnik and R.E. Valdes-Perez and O.N. Myatkovskaya
C-C Bond Scission in Ethane Hydrogenolysis
Journal of Physical Chemistry B, 104(45): 10578-10587, 2000.

R.E. Valdes-Perez, I. Fishtik, and A.V. Zeigarnik
Catalyst Screening via Combinatorial Pathway Generation and Energetics:
Coking in CO2 Reforming of Methane on Transition Metals

Submitted to Computers & Chemical Engineering.

R.E. Valdes-Perez and A.V. Zeigarnik
How Hard is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry
Journal of Chemical Information and Computer Sciences, 40(3):833-838, 2000.

A.V. Zeigarnik, R.E. Valdes-Perez, and J. Pesenti
Comparative Properties of Transition Metal Catalysts Inferred from Activation Energies of Elementary Steps of Catalytic Reactions
Journal of Physical Chemistry B, 104(5): 997-1008, 2000.

A.V. Zeigarnik, R.E. Valdes-Perez, and B.S. White
Proposed Methodological Improvement in the Elucidation of
Chemical Reaction Mechanisms Based on Chemist-Computer Interaction

Journal of Chemical Education, 77(2):214, 2000.

O.N. Temkin, A.V. Zeigarnik, R.E. Valdes-Perez, and L.G. Bruk
Critical Phenomena as a Discriminating Factor in the Studies of Reaction Mechanisms
Kinetics and Catalysis, 41(3):298-99, 2000.

R.E. Valdes-Perez and A.V. Zeigarnik
Comprehensive Generation of Reaction Mechanisms
that Can Explain Evidence from Isotopic Labeling

Submitted for publication.

A.V. Zeigarnik, R.E. Valdes-Perez, and O.N. Temkin
Metal-Catalyzed Ethylene Hydrogenation:
The Method of Interactive Search for Multiple Working Hypotheses

Langmuir, 14(16):4510-4516, 1998.

L.G. Bruk, S. Gorodskii, A.V. Zeigarnik, R.E. Valdes-Perez, and O.N. Temkin
Oxidative Carbonylation of Phenylacetylene Catalyzed by Pd(II) and Cu(I):
Experimental Tests of Forty-One Computer-Generated Mechanistic Hypotheses

Journal of Molecular Catalysis A: Chemical, 130(1-2):29-40, 1998.

A.V. Zeigarnik and R.E. Valdes-Perez
Systematic Prediction of the Products and Intermediates of Isotopic Labeling in Reaction Pathway Studies
Journal of Computational Chemistry, 19(7):741-753, 1998.

A.V. Zeigarnik, R.E. Valdes-Perez, O.N. Temkin, L.G. Bruk, and S.I. Shalgunov
Computer-Aided Mechanism Elucidation of Acetylene Hydrocarboxylation to Acrylic Acid
Based on a Novel Union of Empirical and Formal Methods

Organometallics, 16(14):3114-3127, 1997.

R.E. Valdes-Perez and A.V. Zeigarnik
Interactive Elucidation (without Programming) of Reaction Mechanisms in Heterogeneous Catalysis
Journal of Molecular Catalysis A: Chemical, 119(1-3):405-414, 1997.

R.E. Valdes-Perez
Human/Computer Interactive Elucidation of Reaction Mechanisms:
Application to Catalyzed Hydrogenolysis of Ethane

Catalysis Letters, 28(1):79-87, 1994.

R.E. Valdes-Perez
Algorithm to Infer the Structures of Molecular Formulas within a Reaction Pathway
Journal of Computational Chemistry, 15(11):1266-1277, 1994.

R.E. Valdes-Perez
Heuristics for Systematic Elucidation of Reaction Pathways
Journal of Chemical Information and Computer Sciences, 34(4):976-983, 1994.

R.E. Valdes-Perez
Algorithm to Test the Structural Plausibility of a Proposed Elementary Reaction
Journal of Computational Chemistry, 14(12):1454-1459, 1993.

R.E. Valdes-Perez
Reply to Comments on `On the Concept of Stoichiometry of Reaction Mechanisms
Journal of Physical Chemistry, 97:2799, 1993.

R.E. Valdes-Perez
Algorithm to Generate Reaction Pathways for Computer-Assisted Elucidation
Journal of Computational Chemistry, 13(9):1079-1088, 1992.

R.E. Valdes-Perez
A Necessary Condition for Catalysis in Reaction Pathways
Journal of Physical Chemistry, 96(5):2394-2396, 1992.

R.E. Valdes-Perez
A Canonical Representation of Multistep Reactions
Journal of Chemical Information and Computer Sciences, 31(4):554-556, 1991.

R.E. Valdes-Perez
On the Concept of Stoichiometry of Reaction Mechanisms
Journal of Physical Chemistry, 95(12):4918-4921, 1991.

R.E. Valdes-Perez
Symbolic Computing on Reaction Pathways
Tetrahedron Computer Methodology, 3(5):277-285, 1990.

R.E. Valdes-Perez
A Correspondence between Reaction-Network Equilibria and Boolean Functions
Chemical Engineering Science, 45(11):3384-3386, 1990.

Book Chapters

R.E. Valdes-Perez
Computer-Aided Elucidation of Reaction Mechanisms: Partial Oxidation of Methane
in Methane and Alkane Conversion Chemistry, M.M. Bhasin and D.N. Slocum, eds., Plenum Press: New York, 1995.

Conferences

R.E. Valdes-Perez and A.V. Zeigarnik, ``Recent Developments in MECHEM: Comprehensive Generation of Pathways Consistent with Experimental Evidence", in Annual Meeting of the American Institute of Chemical Engineers: Session on Reaction Pathway Analysis, Miami, 1998.

R.E. Valdes-Perez and A.V. Zeigarnik, ``Easy Prediction of the Products and Intermediates of Isotopic Labelling'', in Spring Meeting of the American Chemical Society: Symposium on Heterogeneous Catalysts Under Reaction Conditions, Dallas, 1998.

A.V. Zeigarnik and R.E. Valdes-Perez, ``The Method of Interactive Search for Multiple Working Hypotheses in Mechanistic Studies of Catalytic Reactions'', in Spring Meeting of the American Chemical Society: Symposium on Computational Reaction Mechanisms, Dallas, 1998.

R.E. Valdes-Perez, ``New Capabilities in MECHEM: Mechanism Reduction and Tools for Experiment Design (Isotopic Labeling)'', 35th Annual Spring Symposium of the Pittsburgh-Cleveland Catalysis Society, Pittsburgh, 1997.

A.V. Zeigarnik, R.E. Valdes-Perez, O.N. Temkin, and L.G. Bruk, ``A New Approach to Computer-Aided Mechanism Elucidation: Acrylic Acid Synthesis by Acetylene Carboxylation'', Abstracts of the 15th North American Meeting of the Catalysis Society, Chicago, 1997.

R.E. Valdes-Perez and Andrew V. Zeigarnik, ``Interactive Elucidation (without Programming) of Reaction Mechanisms in Heterogeneous Catalysis,'' Abstracts of 1996 International Conference on Theoretical Aspects of Heterogeneous Catalysis.

R.E. Valdes-Perez, ``Interactive elucidation of catalytic reaction mechanisms,'' Abstracts of the 14th North American Meeting of the Catalysis Society, June, 1995.

R.~E. Valdes-Perez, ``Combinatorial elucidation of catalytic reaction mechanisms,'' Spring 1995 Meeting of American Chemical Society: Symposium on AI in Chemistry.

R.E. Valdes-Perez, ``Computer-Aided Elucidation of Reaction Mechanisms: Application to the Partial Oxidation of Methane,'' Spring 1994 Meeting of American Chemical Society: Symposium on Methane and Alkane Conversion Chemistry, Preprints of the Petroleum Chemistry Divison.

R.E. Valdes-Perez, ``A Computer-Generated Alternative Mechanism for Ethane Hydrogenolysis,'' 13th North American Meeting of the Catalysis Society, Pittsburgh, PA, May 2-7, 1993.

R.E. Valdes-Perez, ``Coarse Judgment of Reaction Model Plausibility using Linear Estimation of Reaction Extent.'' Presented at Annual Meeting of American Institute of Chemical Engineers, 1990. Chicago, 11-16 November.