High-level quantum chemical investigations of defect structures in model graphene systems

• Grant number: 15/50018-9
• Support type: Regular Research Grants
• Duration: September 01, 2015 - August 31, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Cooperation agreement: Texas Tech University
• Mobility Program: SPRINT - Projetos de pesquisa - Mobilidade
• Principal Investigator: Francisco Bolivar Correto Machado
• Grantee: Francisco Bolivar Correto Machado
• Principal investigator abroad: Hans Lischka
• Institution abroad: Texas Tech University (TTU), United States
• Home Institution: Divisão de Engenharia Aeronáutica (IEA). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil
• Associated research grant: 14/24155-6 - Study of electronic states in polycyclic aromatic hydrocarbons and their properties as models of electronic graphene structures, AP.R

Abstract

The proposed project aims at providing a reliable description of three research subjects: a) the excited state properties of carbon nano-structures such as graphene and its analogues; b) the characterand reactivity of band gaps created by islands of chemi (AU)

Scientific publications

(6)

(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)

POWELL, ANDREW D.; DATTANI, NIKESH S.; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS; DAWES, RICHARD. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. Journal of Chemical Physics, v. 147, n. 9 SEP 7 2017. Web of Science Citations: 4.

BETTANIN, FERNANDA; FERRAO, LUIZ F. A.; PINHEIRO, JR., MAX; AQUINO, ADELIA J. A.; LISCHKA, HANS; MACHADO, FRANCISCO B. C.; NACHTIGALLOVA, DANA. Singlet L-a and L-b Bands for N-Acenes (N=2-7): A CASSCF/CASPT2 Study. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 9, p. 4297-4306, SEP 2017. Web of Science Citations: 9.

PINHEIRO, JR., MAX; FERRAO, LUIZ F. A.; BETTANIN, FERNANDA; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen. Physical Chemistry Chemical Physics, v. 19, n. 29, p. 19225-19233, AUG 7 2017. Web of Science Citations: 6.

NIEMAN, REED; DAS, ANITA; AQUINO, ADELIA J. A.; AMORIM, RODRIGO G.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen. Chemical Physics, v. 482, n. SI, p. 346-354, JAN 12 2017. Web of Science Citations: 5.

SILVA, NADEESHA J.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS; AQUINO, ADELIA J. A. pi-pi stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions. Physical Chemistry Chemical Physics, v. 18, n. 32, p. 22300-22310, AUG 28 2016. Web of Science Citations: 17.

SPADA, RENE F. K.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; LISCHKA, HANS; MACHADO, FRANCISCO B. C. Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model. Journal of Physical Chemistry A, v. 119, n. 51, p. 12607-12614, DEC 24 2015. Web of Science Citations: 2.