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You searched on: Author: carlos gonzalez Sorted by: date

Displaying records 1 to 10 of 46 records.
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1. Ionic Hydrogen bond Networks and Ion Solvation 1. An Efficient Monte Carlo / Quantum Mechanical Method for Structural Search and Energy Computation: Ammonium / Water
Published: 2/25/2009
Authors: Yi-Lei Zhao, Michael Mautner, Carlos A Gonzalez
Abstract: Hydrogen bond networks about solvated ions can form many alternative structures, requiring extensive conformational searches with accurate but affordable energy computation. Combining Monte Carlo searches with the OPLS-AA force field plus geometry op ...

2. Identification of Active Sites of Biomolecules II: Saccharide and Transition Metal ion in Aqueous Solution
Published: 2/23/2009
Authors: Orkid Coskuner, Denis E Bergeron, Luis Cipriano Rincon, Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: We discuss the coordination mechanism of FeIII and methyl-a-mannopyranoside in aqueous solution using a recently presented integrated approach comprising ab initio electronic structure calculations, molecular dynamics simulations, and mass spectrome ...

3. Phosphine Polymerization by Nitric Oxide: Experimental Characterization and Theoretical Predictions of Mechanism
Published: 12/22/2008
Authors: Yi-Lei Zhao, Jason W. Flora, Stephen Garrison, Carlos A Gonzalez, K. N. Houk, Manuel Marquez
Abstract: A yellow solid material [PxHy] has been obtained in the reaction of phosphine (PH3) and nitric oxide (NO) at room temperature, and characterized by TGA-MS and ATR-FTIR, along with the previous SEM and X-ray fluorescence spectroscopy. In this work usi ...

4. Ligand Exchange Reactions in the Formation of Diphosphine-Protected Gold Clusters
Published: 8/14/2008
Authors: Denis E Bergeron, Orkid Coskuner, Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: Electrospray ionization mass spectrometry is employed to study the formation of L3- and L5-protected gold clusters (L3 = 1,3-Bis(diphenylphosphino)propane; L5 = 1,5-Bis(diphenylphosphino)pentane), and it is found that molecular complexes in which Au+ ...

5. Glycosidic Linkage Conformation of Methyl-alpha-Mannopyranoside
Published: 7/31/2008
Authors: Orkid Coskuner, Denis E Bergeron, Luis Cipriano Rincon, Jeffrey W Hudgens, Carlos A Gonzalez
Abstract: We study the preferred conformation of the glycosidic linkage of methyl--mannopyranoside in the gas phase and in aqueous solution. Results obtained utilizing Car Parrinello molecular dynamics (CPMD) simulations are compared to those obtained ...

6. Extended Huckel Tight-Binding Approach to Electronic Excitations
Published: 7/25/2008
Authors: Luis Cipriano Rincon, Anwar Hasmy-Aguilar, Carlos A Gonzalez, Rafael Almeida
Abstract: In this work we propose the application of a self-consistent Extended Huckel Tight Binding method in the computation of the absorption optical spectrum of molecules within the linear response time dependent Density Functional formalism. The Extende ...

7. Impact of Swapping Ethyl for Phenyl Groups on Diphosphine-Protected Undecagold
Published: 9/1/2007
Authors: Justin Golightly, Lin Gao, A Welford Castleman, Denis E Bergeron, Jeffrey W Hudgens, Rudolph Magyar, Carlos A Gonzalez
Abstract: 1,3-Bis(diethylphosphino)propane (depp) protected gold clusters are synthesized and studied via electrospray ionization mass spectrometry. An undecagold cluster, [Au11(depp)4Cl2]+, is observed under soft ionization conditions, and is found to persis ...

8. N-Nitrosation of Amines by NO^d2^ and NO: A Theoretical Study
Published: 3/22/2007
Authors: Yi-Lei Zhao, Stephen L. Garrison, Carlos A Gonzalez, William D Thweatt, M Marquez
Abstract: Gas-phase nitrosation implies an alternative non-ionic pathway different from the nitrosonium-nitrosation by acidification of nitrite. Electronic structure calculations discussed in this work suggest a free radical mechanism, in which NO2 abstracts a ...

9. Chemisorption-Induced Spin Symmetry Breaking In Gold Clusters and the Onset of Paramagnetism in Capped Gold Nanoparticles
Published: 1/1/2006
Authors: Carlos A Gonzalez, Y Simon-Manso, M Marquez, V Mujica
Abstract: We present a simple model to describe the induction of magnetic behavior on gold clusters upon chemisorption of one organic molecule with different chemical linkers. In particular, we address the problem of stability of the lowest-lying singlet and ...

10. Approximate Self-Consistent Potentials for Density-Functional-Theory Exchange-Correlation Functionals
Published: 4/1/2005
Authors: Mauricio Cafiero, Carlos A Gonzalez
Abstract: We show that potentials for exchange-correlation functionals within the Kohn-Sham Density Functional Theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculati ...

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