Rappture is a new GUI development kit that enables developers to build I/O interfaces for specifi... more Rappture is a new GUI development kit that enables developers to build I/O interfaces for specific applications. In this article, the authors describe the Rappture toolkit's use in generating a GUI for the Zori computer code. Zori Basics Zori implements the QMC method-which simulates quantum systems by solving the manybody Schrödinger equation-for calculating the electronic structure of atoms and molecules. A
Superposition and entanglement are properties of the quantum nature that suggest the construction... more Superposition and entanglement are properties of the quantum nature that suggest the construction, programming and functioning of quantum computers. Specifically, they have been imagined as a means for solving the Schrödinger equation and calculating the energy of a quantum system, i. e. doing quantum chemistry on quantum computers. It has been shown recently that this is possible in principle. We present the basic ideas of the quantum algorithm for the solution of Schrödinger´s equation and the estimation of the resources needed for a quantum computer to achieve this task.
Resumen La generación de gases de efecto invernadero y el cambio climático correspondiente consti... more Resumen La generación de gases de efecto invernadero y el cambio climático correspondiente constituyen una amenaza para la continuidad de la sociedad global en su forma actual. La búsqueda de acuerdos mundiales ante esta amenaza, que involucra a todos los países, se ha centrado en asignar a cada país su responsabilidad para la remediación. El argumento ético del cosmopolitismo es muy atractivo, pues sugiere otorgar responsabilidades basadas en el consumo individual, independientemente de la nacionalidad. Sin embargo, este argumento debe ser empleado con base en datos económicos y energéticos precisos y bien fundamentados. En el presente artículo se discute el uso que se ha hecho de esta idea y se propone modificarlo. Palabras clave: Medio ambiente, política internacional, organización internacional, cosmopolitismo, relaciones internacionales Abstract Greenhouse gases emissions and climate change constitute a clear and present danger for the continuity of global society. The search f...
We prepared new thioether-arylphosphines bearing alkyl and fluoroalkyl chains at the sulfur atom ... more We prepared new thioether-arylphosphines bearing alkyl and fluoroalkyl chains at the sulfur atom in order to use them in metal-catalyzed reactions in new reaction media, such as a fluorous biphasic system. The characterization of the new compounds is discussed and the partition coefficients in the biphasic system perfluoromethylcyclohexane-cyclohexane were determined. Fluorous thioether-phosphines reacted with [Rh(acac)(CO) 2 ] under fluorous biphasic conditions to produce rhodium species retained in the fluorous phase with £2.32 ppm of rhodium loss in the organic phase. The effect of S-ponytails on the coordination properties of the new phosphines and their relation with 31 P NMR chemical shifts were supported by DFT calculations. .2 (s, C12). 31 P NMR (121 MHz, CDCl 3 ): d = -13.6 (s). HRMS (IE): m/z [M] calcd for C 24 H 27 PS: 378.1600; found: 378.1557. {2-(1H,1H,2H,2H-Perfluorodecyl)sulfanyl]phenyl}diphenylphosphine (5) White solid: yield: 950 mg (76%); mp 72-73 °C. .2 (s, C16). 31 P NMR (121 MHz, CDCl 3 ): d = -13.6 (s). HRMS (IE): m/z [M] calcd for C 28 H 35 PS: 434.2200; found: 434.2212.
TABLE I. Lattice parameter and atomic displacements(6~ and 62) for A13Ti. Normalized lattice para... more TABLE I. Lattice parameter and atomic displacements(6~ and 62) for A13Ti. Normalized lattice parameter c'= c/2 for DO22 and c'= c/4 for DO2i. Full-potentialLMTO values are compared with experimental values determined by Srinivasan, Desch, and Schwarz (SDS)[8] and by van Loo and Rieck (vLR)[9].
Electronic structure calculations of GaAs inversion domain boundaries(IDBs) on different planes a... more Electronic structure calculations of GaAs inversion domain boundaries(IDBs) on different planes are reported. The resulting interface energies are analyzed in terms of the number of" wrong" bonds (Ga-Ga and As-As) and their mutual compensation. The compensation energy varies roughly inversely proportionally to the distance between the wrong bonds. This favors local compensation in stoichiometric material. This automatically occurs for [I 10} planes or by chemical reconstruction for other planes. Ga-rich IDBs are predicted to have low ...
2011. Accelerated computational discovery of high-performance materials for organic photovoltaics... more 2011. Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics. Energy and Environmental Science 4(12): 4849-4861.
El incremento en la disponibilidad generalizada de capacidad de cómputo en los últimmos treinta a... more El incremento en la disponibilidad generalizada de capacidad de cómputo en los últimmos treinta años representa el avance tecnológico sostenido más grande y rápido de la historia de la humanidad. Una de sus consecuencias es que, actualmente, tengamos en el salón de clases entre veinte y cincuenta veces más poder de cómputo que el disponible en el mundo entero en 1980. Combinada con los programas de cómputo adecuados, esta capacidad hace que sea posible hacer química computacional con las computadoras de los ...
Seleccionar todos Título: Cincuenta (por diez a la siete) años más Autores: Amador Bedolla, Carlo... more Seleccionar todos Título: Cincuenta (por diez a la siete) años más Autores: Amador Bedolla, Carlos Revista: Educación química, 2010 ENE; 21 (1) Página(s): 85-87 ISSN: 0187893X. ...
Seleccionar todos Título: La biología cuántica ¿un nuevo campo de la química? Autores: Amador-Bed... more Seleccionar todos Título: La biología cuántica ¿un nuevo campo de la química? Autores: Amador-Bedolla, Carlos Revista: Educación química, 2011 ENERO; 22 (1) Página(s): 8-11 ISSN: 0187893X. ...
Rappture is a new GUI development kit that enables developers to build I/O interfaces for specifi... more Rappture is a new GUI development kit that enables developers to build I/O interfaces for specific applications. In this article, the authors describe the Rappture toolkit's use in generating a GUI for the Zori computer code. Zori Basics Zori implements the QMC method-which simulates quantum systems by solving the manybody Schrödinger equation-for calculating the electronic structure of atoms and molecules. A
Superposition and entanglement are properties of the quantum nature that suggest the construction... more Superposition and entanglement are properties of the quantum nature that suggest the construction, programming and functioning of quantum computers. Specifically, they have been imagined as a means for solving the Schrödinger equation and calculating the energy of a quantum system, i. e. doing quantum chemistry on quantum computers. It has been shown recently that this is possible in principle. We present the basic ideas of the quantum algorithm for the solution of Schrödinger´s equation and the estimation of the resources needed for a quantum computer to achieve this task.
Resumen La generación de gases de efecto invernadero y el cambio climático correspondiente consti... more Resumen La generación de gases de efecto invernadero y el cambio climático correspondiente constituyen una amenaza para la continuidad de la sociedad global en su forma actual. La búsqueda de acuerdos mundiales ante esta amenaza, que involucra a todos los países, se ha centrado en asignar a cada país su responsabilidad para la remediación. El argumento ético del cosmopolitismo es muy atractivo, pues sugiere otorgar responsabilidades basadas en el consumo individual, independientemente de la nacionalidad. Sin embargo, este argumento debe ser empleado con base en datos económicos y energéticos precisos y bien fundamentados. En el presente artículo se discute el uso que se ha hecho de esta idea y se propone modificarlo. Palabras clave: Medio ambiente, política internacional, organización internacional, cosmopolitismo, relaciones internacionales Abstract Greenhouse gases emissions and climate change constitute a clear and present danger for the continuity of global society. The search f...
We prepared new thioether-arylphosphines bearing alkyl and fluoroalkyl chains at the sulfur atom ... more We prepared new thioether-arylphosphines bearing alkyl and fluoroalkyl chains at the sulfur atom in order to use them in metal-catalyzed reactions in new reaction media, such as a fluorous biphasic system. The characterization of the new compounds is discussed and the partition coefficients in the biphasic system perfluoromethylcyclohexane-cyclohexane were determined. Fluorous thioether-phosphines reacted with [Rh(acac)(CO) 2 ] under fluorous biphasic conditions to produce rhodium species retained in the fluorous phase with £2.32 ppm of rhodium loss in the organic phase. The effect of S-ponytails on the coordination properties of the new phosphines and their relation with 31 P NMR chemical shifts were supported by DFT calculations. .2 (s, C12). 31 P NMR (121 MHz, CDCl 3 ): d = -13.6 (s). HRMS (IE): m/z [M] calcd for C 24 H 27 PS: 378.1600; found: 378.1557. {2-(1H,1H,2H,2H-Perfluorodecyl)sulfanyl]phenyl}diphenylphosphine (5) White solid: yield: 950 mg (76%); mp 72-73 °C. .2 (s, C16). 31 P NMR (121 MHz, CDCl 3 ): d = -13.6 (s). HRMS (IE): m/z [M] calcd for C 28 H 35 PS: 434.2200; found: 434.2212.
TABLE I. Lattice parameter and atomic displacements(6~ and 62) for A13Ti. Normalized lattice para... more TABLE I. Lattice parameter and atomic displacements(6~ and 62) for A13Ti. Normalized lattice parameter c'= c/2 for DO22 and c'= c/4 for DO2i. Full-potentialLMTO values are compared with experimental values determined by Srinivasan, Desch, and Schwarz (SDS)[8] and by van Loo and Rieck (vLR)[9].
Electronic structure calculations of GaAs inversion domain boundaries(IDBs) on different planes a... more Electronic structure calculations of GaAs inversion domain boundaries(IDBs) on different planes are reported. The resulting interface energies are analyzed in terms of the number of" wrong" bonds (Ga-Ga and As-As) and their mutual compensation. The compensation energy varies roughly inversely proportionally to the distance between the wrong bonds. This favors local compensation in stoichiometric material. This automatically occurs for [I 10} planes or by chemical reconstruction for other planes. Ga-rich IDBs are predicted to have low ...
2011. Accelerated computational discovery of high-performance materials for organic photovoltaics... more 2011. Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics. Energy and Environmental Science 4(12): 4849-4861.
El incremento en la disponibilidad generalizada de capacidad de cómputo en los últimmos treinta a... more El incremento en la disponibilidad generalizada de capacidad de cómputo en los últimmos treinta años representa el avance tecnológico sostenido más grande y rápido de la historia de la humanidad. Una de sus consecuencias es que, actualmente, tengamos en el salón de clases entre veinte y cincuenta veces más poder de cómputo que el disponible en el mundo entero en 1980. Combinada con los programas de cómputo adecuados, esta capacidad hace que sea posible hacer química computacional con las computadoras de los ...
Seleccionar todos Título: Cincuenta (por diez a la siete) años más Autores: Amador Bedolla, Carlo... more Seleccionar todos Título: Cincuenta (por diez a la siete) años más Autores: Amador Bedolla, Carlos Revista: Educación química, 2010 ENE; 21 (1) Página(s): 85-87 ISSN: 0187893X. ...
Seleccionar todos Título: La biología cuántica ¿un nuevo campo de la química? Autores: Amador-Bed... more Seleccionar todos Título: La biología cuántica ¿un nuevo campo de la química? Autores: Amador-Bedolla, Carlos Revista: Educación química, 2011 ENERO; 22 (1) Página(s): 8-11 ISSN: 0187893X. ...
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