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.
A.V. Zeigarnik and R.E. Valdes-Perez and N.I. Egorova
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.
R.E. Valdes-Perez
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.