Theoretical study of chemical systems

• Grant number: 10/11385-2
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2011
• End date: January 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Alejandro López Castillo
• Grantee: Alejandro López Castillo
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

In this project, we shall consider theoretical studies of Chemical systems using diverse techniques. a) Study of the photo-isomerization process of the retinal molecule in severalchemical environments. The conical intersections of the retinal molecule due to steric restriction of the opsine protein can be studied. Starting from the X-raystructure of the rhodopsine protein, we shall select the closest residues toretinal molecule. The procedure for selection can be similar to solvatochromic shift in solvent environment, but maintaining the residues fixed;b) Development of the theory of the double adiabatization and its implementation in order to reduce the molecular systems as a problem of interaction of two solids. (AU)

Scientific publications

(14)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PAZ, D. S.; DAMYANOVA, S.; BORGES, L. R.; SANTOS, J. B. O.; BUENO, J. M. C.. Identifying the adsorbed active intermediates on Pt surface and promotion of activity through the redox CeO2 in preferential oxidation of CO in H-2. APPLIED CATALYSIS A-GENERAL, v. 548, n. SI, p. 164-178, NOV 25 2017. (12/00567-8, 11/50727-9, 10/11385-2)

SILVA-DIAS, LEONARDO; LOPEZ-CASTILLO, ALEJANDRO. PRACTICAL STOCHASTIC MODEL FOR CHEMICAL KINETICS. Química Nova, v. 38, n. 9, p. 1232-1236, NOV 2015. (10/11385-2)

PUPIM, CARINA F.; CATAO, ANDERSON J. L.; LOPEZ-CASTILLO, ALEJANDRO. Boron-nitrogen dative bond. Journal of Molecular Modeling, v. 24, n. 10, OCT 2018. (10/11385-2)

BORGES, LAIS R.; LOPEZ-CASTILLO, ALEJANDRO; MEIRA, DEBORA M.; GALLO, JEAN MARCEL R.; ZANCHET, DANIELA; BUENO, JOSE MARIA C.. Effect of the Pt Precursor and Loading on the Structural Parameters and Catalytic Properties of Pt/Al2O3. CHEMCATCHEM, v. 11, n. 13, p. 3064-3074, JUL 4 2019. (11/50727-9, 10/11385-2, 16/02128-2, 12/00567-8)

BOSCHETO, EMERSON; LOPEZ-CASTILLO, ALEJANDRO. Spontaneous Chiral Symmetry Breaking for Finite Systems. ChemPhysChem, v. 16, n. 17, p. 3728-3735, DEC 1 2015. (13/25210-8, 10/11385-2)

COSTA, ALEXANDRE; LOPEZ-CASTILLO, A.. Polyazulenes and Polynaphthalenes: Prediction and Computational Study. CHEMISTRYSELECT, v. 3, n. 42, p. 11779-11790, NOV 15 2018. (10/11385-2)

DE CARVALHO, E. F. V.; LOPEZ-CASTILLO, A.; ROBERTO-NETO, O.. A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey. Chemical Physics Letters, v. 691, p. 291-297, JAN 2018. (10/11385-2)

CATAO, ANDERSON JOSE LOPES; LOPEZ-CASTILLO, ALEJANDRO. Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study. Journal of Molecular Modeling, v. 23, n. 4, APR 2017. (10/11385-2)

CALDAS, PAULA C. P.; GALLO, JEAN MARCEL R.; LOPEZ-CASTILLO, ALEJANDRO; ZANCHET, DANIELA; BUENO, JOSE MARIA C.. The Structure of the Cu-CuO Sites Determines the Catalytic Activity of Cu Nanoparticles. ACS CATALYSIS, v. 7, n. 4, p. 2419-2424, APR 2017. (16/02128-2, 10/11385-2, 11/50727-9)

SILVA-DIAS, L.; LOPEZ-CASTILLO, A.. Spontaneous symmetry breaking of population: Stochastic Lotka-Volterra model for competition among two similar preys and predators. MATHEMATICAL BIOSCIENCES, v. 300, p. 36-46, JUN 2018. (16/02601-0, 10/11385-2)

BOSCHETO, E.; DE SOUZA, M.; LOPEZ-CASTILLO, A.. The Einstein specific heat model for finite systems. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, v. 451, p. 592-600, JUN 1 2016. (13/25210-8, 10/11385-2)

SILVA-DIAS, L.; LOPEZ-CASTILLO, A.. Stochastic chiral symmetry breaking process besides the deterministic one. Physical Chemistry Chemical Physics, v. 19, n. 43, p. 29424-29428, NOV 21 2017. (16/02601-0, 10/11385-2)

FAVARO, WELLINGTON NARDIN; LOPEZ-CASTILLO, ALEJANDRO. Probing the (empirical) quantum structure embedded in the periodic table with an effective Bohr model. Química Nova, v. 36, n. 2, p. 335-U173, 2013. (10/11385-2)

PAZ, D. S.; DAMYANOVA, S.; BORGES, L. R.; SANTOS, J. B. O.; BUENO, J. M. C.. Identifying the adsorbed active intermediates on Pt surface and promotion of activity through the redox CeO2 in preferential oxidation of CO in H-2. APPLIED CATALYSIS A-GENERAL, v. 548, p. 15-pg., 2017-11-25. (10/11385-2, 11/50727-9, 12/00567-8)