III IQSC Workshop on Theoretical Chemistry - USP · 16:50 – 17:00 Prof. Dr. Juarez L. F. Da Silva...
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III IQSC Workshop on Theoretical Chemistry 30 July 2015 8:45 – 9:00 Dr. Polina Tereshchuk and Fernando P. Sabino Opening Ceremony. Session I - Chair: Dr. Polina Tereshchuk 9:00 – 9:40 Prof. Dr. Luiz Nunes de Oliveira (IFSC, USP, São Carlos). Overview of Density Functional Theory. 9:40 – 10:10 Celso R. C. Rêgo (IFSC, USP, São Carlos). First-principles Investigation of the Adsorption Properties of TM clusters on Graphene. 10:10 – 10:40 Coffee break 10:40 – 11:20 Prof. Dr. Miguel A. San-Miguel (IQ, Unicamp, Campinas). Quantum Insights from Noble Metal Nanostructures. 11:20 – 12:00 Dr. Anderson S. Chaves (IQSC, USP, São Carlos). DFT Study of the Evolution of the Physical and Chemical Properties of Unary and Binary Subnanometer Cu n , Pt n , and (PtCu) n Clusters. 12:00 – 14:00 Lunch Session II - Chair: Dr. Anderson S. Chaves 14:00 – 14:40 Prof. Dr. Adam Kiejna (Institute of Experimental Physics, University of Wrocław, Poland). CO Adsorption on Very Small Au Clusters Supported on Hematite (0001) Surface. 14:40 – 15:20 Dr. Yohanna Seminovski (IQSC, USP, São Carlos). Adsorption Properties of Water and Ethanol on Pt 4 /CeO 2 (111): A DFT+U Investigation. 15:20 – 15:50 Coffee break 15:50 – 16:30 Dr. Simone Marocchi (IFSC, USP, São Carlos). A Theoretical Study of Magnetic Molecules and Their Interaction with Magnetic Substrates. 16:30 – 17:00 Larissa Z. Besse (IQSC, USP, São Carlos). Hydroxyl Adsorption on Transition-Metal 13-Atom Clusters: A DFT Study. 31 July 2015 Session III - Chair: Dr. Yohanna Seminovski 9:00 – 9:40 Prof. Dr. André Farias de Moura (DQ, UFSCAR, São Carlos). TD-DFT Assessment of Chiroptical Properties of Functionalized CdS Nanoparticles. 9:40 – 10:10 Kalil Bernardino (DQ, UFSCAR, São Carlos). Spontaneous Phase Transition in an Octadecylbenzene Mono-Layer at the Diiodomethane- Vacuum Interface. 10:10 – 10:40 Coffee break 10:40 – 11:20 Dr. Giorgos A. Evangelakis (Department of Physics, University of Ioannina, Greece). Molecular Dynamics Applied to the Study of Glasses. 11:20 – 12:00 Prof. Dr. Ricardo P. B. dos Santos (DF, UNESP, Rio Claro). Reactive Methods Applied to the Description of Systems at the Nanoscale. 12:00 – 14:00 Lunch Session IV - Chair: Prof. Dr. Juarez L. F. Da Silva 14:00 – 14:30 Fernando P. Sabino (IFSC, USP, São Carlos). Origin and Tuning of the Optical Band Gap in Transparent Conducting Oxides: The Example of M 2 O 3 (M = Al, Ga, In). 14:30 – 15:00 Rafael Besse (IFSC, USP, São Carlos). Structural, Electronic and Optical Characterization of Quaternary Chalcogenide Semiconductors Cs 2 M II M 3 IV Q 8 Using Density Functional Theory. 15:00 – 15:30 Coffee break 15:30 – 16:50 Poster 16:50 – 17:00 Prof. Dr. Juarez L. F. Da Silva Closing ceremony We are pleased to invite you to participate on the III IQSC Workshop on Theoretical Chemistry organized by the Quantum Theory of Nanomaterials Group. This workshop will be dedicated to the Applications and Developments of Theoretical Chemistry on molecules, clusters, surfaces and solids. It is intended to be a forum where scientists merge to discuss the relevant aspects of those topics and to foster new collaborations and strategies for common problems. Location: Anfiteather, São Carlos Institute of Chemistry, USP, São Carlos, Brazil Organizers: Dr. Polina Tereshchuk, Fernando P. Sabino, and QTNano. Supported by
Transcript of III IQSC Workshop on Theoretical Chemistry - USP · 16:50 – 17:00 Prof. Dr. Juarez L. F. Da Silva...
III IQSC Workshop on Theoretical Chemistry
30 July 2015
8:45 – 9:00 Dr. Polina Tereshchuk and Fernando P. SabinoOpening Ceremony.
Session I - Chair: Dr. Polina Tereshchuk
9:00 – 9:40 Prof. Dr. Luiz Nunes de Oliveira (IFSC, USP, São Carlos). Overview of Density Functional Theory.
9:40 – 10:10 Celso R. C. Rêgo (IFSC, USP, São Carlos).First-principles Investigation of the Adsorption Properties of TM clusters on Graphene.
10:10 – 10:40 Coffee break
10:40 – 11:20 Prof. Dr. Miguel A. San-Miguel (IQ, Unicamp, Campinas). Quantum Insights from Noble Metal Nanostructures.
11:20 – 12:00 Dr. Anderson S. Chaves (IQSC, USP, São Carlos). DFT Study of the Evolution of the Physical and Chemical Properties of Unary and Binary Subnanometer Cu
n, Pt
n, and (PtCu)
n Clusters.
12:00 – 14:00 Lunch
Session II - Chair: Dr. Anderson S. Chaves
14:00 – 14:40 Prof. Dr. Adam Kiejna (Institute of Experimental Physics, University of Wrocław, Poland). CO Adsorption on Very Small Au Clusters Supported on Hematite (0001) Surface.
14:40 – 15:20 Dr. Yohanna Seminovski (IQSC, USP, São Carlos). Adsorption Properties of Water and Ethanol on Pt
4/CeO
2(111): A DFT+U Investigation.
15:20 – 15:50 Coffee break
15:50 – 16:30 Dr. Simone Marocchi (IFSC, USP, São Carlos). A Theoretical Study of Magnetic Molecules and Their Interaction with Magnetic Substrates.
16:30 – 17:00 Larissa Z. Besse (IQSC, USP, São Carlos).Hydroxyl Adsorption on Transition-Metal 13-Atom Clusters: A DFT Study.
31 July 2015
Session III - Chair: Dr. Yohanna Seminovski
9:00 – 9:40 Prof. Dr. André Farias de Moura (DQ, UFSCAR, São Carlos). TD-DFT Assessment of Chiroptical Properties of Functionalized CdS Nanoparticles.
9:40 – 10:10 Kalil Bernardino (DQ, UFSCAR, São Carlos). Spontaneous Phase Transition in an Octadecylbenzene Mono-Layer at the Diiodomethane-Vacuum Interface.
10:10 – 10:40 Coffee break
10:40 – 11:20 Dr. Giorgos A. Evangelakis (Department of Physics, University of Ioannina, Greece). Molecular Dynamics Applied to the Study of Glasses.
11:20 – 12:00 Prof. Dr. Ricardo P. B. dos Santos (DF, UNESP, Rio Claro). Reactive Methods Applied to the Description of Systems at the Nanoscale.
12:00 – 14:00 Lunch
Session IV - Chair: Prof. Dr. Juarez L. F. Da Silva
14:00 – 14:30 Fernando P. Sabino (IFSC, USP, São Carlos). Origin and Tuning of the Optical Band Gap in Transparent Conducting Oxides: The Example of M
2O
3
(M = Al, Ga, In).
14:30 – 15:00 Rafael Besse (IFSC, USP, São Carlos).Structural, Electronic and Optical Characterization of Quaternary Chalcogenide Semiconductors Cs
2MIIM
3IVQ
8
Using Density Functional Theory.
15:00 – 15:30 Coffee break
15:30 – 16:50 Poster
16:50 – 17:00 Prof. Dr. Juarez L. F. Da SilvaClosing ceremony
We are pleased to invite you to participate on the III IQSC Workshop on Theoretical Chemistry organized by the Quantum Theory of Nanomaterials Group. This workshop will be dedicated to the Applications and Developments of Theoretical Chemistry on molecules, clusters, surfaces and solids. It is intended to be a forum where scientists merge to discuss the relevant aspects of those topics and to foster new collaborations and strategies for common problems.
Location: Anfiteather, São Carlos Institute of Chemistry, USP, São Carlos, BrazilOrganizers: Dr. Polina Tereshchuk, Fernando P. Sabino, and QTNano.
Supported by
