C. Gonzalez

发表

Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene

J. W. Hudgens, C. Gonzalez, 2002 .

Chemisorption-induced spin symmetry breaking in gold clusters and the onset of paramagnetism in capped gold nanoparticles.

V. Mujica, M. Márquez, Y. Simón-Manso, 2006, The journal of physical chemistry. B.

Impact of Swapping Ethyl for Phenyl Groups on Diphosphine-Protected Undecagold

A. Castleman, J. W. Hudgens, R. Magyar, 2007 .

Ab Initio Study of the Reactions between a Series of Substituted Singlet Nitrenium Ions and Water

M. Márquez, F. Marí, C. Gonzalez, 1999 .

Theoretical Study of the Energetic and Possible Intermediates of the CH3CH2O2 Self-Reaction

M. Castro, C. Gonzalez, C. Gonzalez, 2004 .

Ab initio study of the reactions between methane and OH, H, and 3O

H. Schlegel, C. Gonzalez, J. McDouall, 1990 .

Comparative ab Initio Treatment (Hartree−Fock, Density Functional Theory, MP2, and Quadratic Configuration Interactions) of the Cycloaddition of Phosphorus Ylides with Formaldehyde in the Gas Phase1

F. Marí, C. Gonzalez, Albeiro A. Restrepo-Cossio, 1998 .

Coverage effects and the nature of the metal-sulfur bond in S/Au(111): high-resolution photoemission and density-functional studies.

Gang Liu, J. Hrbek, J. Rodríguez, 2003, Journal of the American Chemical Society.

A quasimolecular approach to the field-effect molecular transistor: Theory and application

V. Mujica, M. Márquez, T. C. Allison, 2007 .

The sigma delocalization in planar boron clusters.

A. Hasmy, J. Alvarellos, L. Rincón, 2009, Dalton transactions.

Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry

T. C. Allison, C. Gonzalez, J. Sawerysyn, 2001 .

Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals

C. Gonzalez, J. Sawerysyn, F. Louis, 2003 .

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 2. A Comparison between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes

M. Kurylo, R. Huie, C. Gonzalez, 2000 .

An Ab Initio Study of the Kinetics of the Reactions of Halomethanes With the Hydroxyl Radical. 1. CH2Br2

M. Kurylo, R. Huie, C. Gonzalez, 2000 .

A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene: Crossed (D2d) and Parallel-Displaced (C2h) Dimers of Very Similar Energies in the Linear Polyacenes

E. C. Lim, C. Gonzalez, 2000 .

On the equilibrium geometries of anthracene trimer and naphthalene tetramer: comparison of the exp-6-1 and HFD structure predictions with experiment

E. C. Lim, C. Gonzalez, C. Gonzalez, 2002 .

Extended Hückel Tight-Binding Calculations of Electronic Resonances in Linear Chains of Gold Atoms and Clusters†

L. Rincón, C. Gonzalez, 2010 .

Comparison of the Energy-Level Alignment of Thiolate- and Carbodithiolate-Bound Self-Assembled Monolayers on Gold†

M. Wuttig, Philip Schulz, C. Kagan, 2010 .

Basis set dependent SCα exchange-only and exchange-correlation calculations

Antonio J. Hernández, E. V. Ludeña, V. Karasiev, 2003 .

High-Level Computational Study of the Stereoelectronic Effects of Substituents on Alkene Epoxidations with Peroxyformic Acid

Mikhail N. Glukhovtsev, Robert D. Bach, M. Glukhovtsev, 1998 .

N-nitrosation of amines by NO2 and NO: a theoretical study.

M. Márquez, Yi-Lei Zhao, C. Gonzalez, 2007, The journal of physical chemistry. A.

Ligand Exchange Reactions in the Formation of Diphosphine-Protected Gold Clusters

J. W. Hudgens, C. Gonzalez, D. Bergeron, 2008 .

Electrostatics for Exploring the Nature of Water Adsorption on the Laponite Sheets' Surface

Yosslen Aray, David A. Weitz, D. Weitz, 2003 .

Theoretical study of the mechanism of the Wittig reaction: Ab initio and MNDO‐PM3 treatment of the reaction of unstabilized, semistabilized, and stabilized ylides with acetaldehyde

C. Gonzalez, Albeiro A. Restrepo-Cossio, H. Cano, 1997 .

Evaluation of the Hartree−Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters: Comparison of the HFD and MP2 Intermolecular Potentials

E. C. Lim, Edward C. Lim, Carlos González, 2003 .

CATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I

Fernando Ruette, Luis Rincón, Anibal Sierraalta, 2004 .

Atomic orbital participation on a chemical bond through a binding energy partitioning scheme

F. Ruette, C. Gonzalez, C. Gonzalez, 2001 .

Overtone spectra of C–H bonds and vibrational ab initio study of methoxy boranes

H. Schlegel, C. Gonzalez, R. Seburg, 1991 .

Calculation of one-center integrals in parametric methods using simulated annealing and simplex methods

C. Mendoza, F. Ruette, A. Sierraalta, 2004 .

Dipole orientation and surface cluster size effects on chemisorption-induced magnetism: a DFT study of the interaction of gold-thiopolypeptide.

V. Mujica, Y. Simón-Manso, J. Murgich, 2008, The journal of physical chemistry. A.

Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters: The Equilibrium Structures of Trimer, Tetramer, and Pentamer

E. C. Lim, Edward C. Lim, Carlos Gonzalez, 2001 .

Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters

P. Fuentealba, C. Gonzalez, Yamil Simon, 2010 .

Ab Initio Study of the Solvent Effects on the Singlet−Triplet Gap of Nitrenium Ions and Carbenes

M. Márquez, C. Gonzalez, Albeiro A. Restrepo-Cossio, 1998 .

Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde [Erratum to document cited in CA111(3):22775u]

H. Schlegel, C. Gonzalez, C. Sosa, 1989 .

Nature of the transition structure for oxygen atom transfer from a hydroperoxide. Theoretical comparison between water oxide and ammonia oxide

H. Schlegel, R. D. Bach, Amy L. Owensby, 1991 .

Vibrational energy transfer in CO2–C2H2n+2 (n=0, 1, 2) mixtures from 220 to 300 K

C. Gonzalez, J. Fumero, H. Pinzón, 1983 .

Equilibrium decomposition pressures of thallium (I) hexafluorophosphate

C. Gonzalez, A. Kana'an, Joseph K Kanamueller, 1986 .

Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

M. Márquez, C. Gonzalez, Albeiro A. Restrepo-Cossio, 1996 .

Improved algorithms for reaction path following: Higher‐order implicit algorithms

H. Bernhard Schlegel, H. Schlegel, Carlos Gonzalez, 1991 .

Interactions between xylem structure and water relations of Southern pines

C. Gonzalez, 2009 .

Modeling the Electrostatic Potential Spatial Profile of Molecular Junctions

M. Ratner, V. Mujica, C. Gonzalez, 2002 .

On the Charge Carrier Localization in Zigzag Carbon Nanotube Junctions

L. Rincón, R. Almeida, C. Gonzalez, 2011 .

Extended Hückel tight-binding approach to electronic excitations.

A. Hasmy, L. Rincón, R. Almeida, 2008, The Journal of chemical physics.

Transition structure for the epoxidation of alkenes with peroxy acids. A theoretical study

H. Schlegel, R. D. Bach, Amy L. Owensby, 1991 .

General Expression for the Effective Mass in the One-Dimensional Treatment of Tunneling Corrections

T. C. Allison, C. Gonzalez, F. Louis, 2001 .

Glycosidic linkage conformation of methyl-alpha-mannopyranoside.

J. W. Hudgens, L. Rincón, C. Gonzalez, 2008, The Journal of chemical physics.

A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers

V. Mujica, Y. Simón-Manso, Y. Aray, 2003, Annals of the New York Academy of Sciences.

Phosphine polymerization by nitric oxide: experimental characterization and theoretical predictions of mechanism.

K. Houk, M. Márquez, Yi-Lei Zhao, 2009, Inorganic chemistry.

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 3. Kinetic Parameters Predictions for the Potential Halon Replacements CH2FBr, CHFBr2, CHFClBr, CHCl2Br, and CHClBr2†

M. Kurylo, R. Huie, C. Gonzalez, 2001 .

Rapid fixation of methylene chloride by a macrocyclic amine.

Bradley D. Smith, M. Márquez, B. Noll, 2005, Journal of the American Chemical Society.

Model of an asymmetric DPPC/DPPS membrane: effect of asymmetry on the lipid properties. A molecular dynamics simulation study.

Bradley D. Smith, M. Márquez, C. Gonzalez, 2006, Journal of Physical Chemistry B.

Ionic hydrogen-bond networks and ion solvation. 1. An efficient Monte Carlo/quantum mechanical method for structural search and energy computations: ammonium/water.

Yi-Lei Zhao, C. Gonzalez, Michael Meot-Ner Mautner, 2009, The journal of physical chemistry. A.

Extended Hückel tight-binding approach to electronic excitations.

A. Hasmy, L. Rincón, R. Almeida, 2008, The Journal of chemical physics.

Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order MØeller -Plesset Geometries

E. C. Lim, T. C. Allison, C. Gonzalez, 2001 .