List of QCEXVAL contributions in 2015
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Computational Chemistry in the Excited State
November 18th, 2015, Department of Chemistry, Universitas Islam Indonesia, Yogyakarta, Indonesia.
Participant: Daniel Roca-Sanjuán
Invited by: Is Fatimah
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Computational Chemistry
November 16th-21st, 2015, Department of Chemistry, Universitas Islam Indonesia, Yogyakarta, Indonesia.
Participant:- Daniel Roca-Sanjuán (invited lecturer)
Lecture:“Introduction of Chemical Bond in Computational Chemistry”
Lecture:“Schrödinger Equation related to Molecular Orbital Theory”
Lecture:“Born-Oppenheimer Approximation”
Lecture:“Diatomic and Polyatomic Molecules Spectroscopy”
- Daniel Roca-Sanjuán (invited lecturer)
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XVIII Simpósio Brasileiro de Química Teórica, SBQT2015
November 22nd-25th, 2015, Pirenópolis – Goiás, Brazil.
Contributions:- Pooria Farahani, Daniel Roca-Sanjuán and Wilheim J. Baader
Invited Conference:“Theoretical Strategies on Chemiluminescence Reactions”
- Pooria Farahani, Daniel Roca-Sanjuán and Wilheim J. Baader
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CECAM Workshop – DNA damages: Modeling and rationalize structure and reactivity
November 3rd-6th, 2015, Lyon, France.
Contributions:- Daniel Roca-Sanjuán, Antonio Francés-Monerris, and Manuela Merchán
Invited Conference:“DNA damage by UV light, OH/H radicals and low energy electrons: A theoretical insight from CASSCF/CASPT2 computations” - Antonio Francés-Monerris, Fabian Schüppel, Manuela Merchán, and Daniel Roca-Sanjuán
Oral Communication:“A theoretical study on the OH/H radical addition to DNA/RNA pyrimidines and the photochemistry of the adducts” - Javier Segarra-Martí, Angelo Giussani, Artur Nenov, Ana J. Pepino, Salvatore F. Altavilla, Vishal K. Jaiswal, Ivan Rivalta and Marco Garavelli.
Oral Communication: ” Monitoring the UV-photoinduced events in solvated nucleosides: first steps towards accurate time-resolved non-linear electronic spectroscopy”
- Daniel Roca-Sanjuán, Antonio Francés-Monerris, and Manuela Merchán
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51th Symposium on Theoretical Chemistry (STC 2015)
September 20th-24th, 2015, Postdam, Germany.
Contributions:- Javier Martí-Segarra, Marco Garavelli and Francesco Aquilante
Poster:“Multiconfigurational second-order perturbation theory with frozen natural orbitals extended to the treatment of photochemical problems”
- Javier Martí-Segarra, Marco Garavelli and Francesco Aquilante
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1st International Workshop on Bioluminescence, IWB2015
September 11th-15th, 2015, Beijing, China.
Contributions:- Daniel Roca-Sanjuán, Antonio Francés-Monerris, Pooria Farahani, Marcus Lundberg, and Roland Lindh
Oral Communication:“Non-Adiabatic Computational Chemistry Applications to Photochemistry, Chemiluminescence, and Dark Photochemistry”
- Daniel Roca-Sanjuán, Antonio Francés-Monerris, Pooria Farahani, Marcus Lundberg, and Roland Lindh
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XXXV Bienal RSEQ
July 19th-23rd, 2015, A Coruña, Spain.
Contributions:- Juan Z. Dávalos, Rafael Notario, Moisés Canle-L., Arturo Santaballa, Isabel Fernández, Douglas J. Klein, Debojit Bhattacharya, Vladimir Rosenfeld, Juanjo Ru�, Diego R. Alcoba, Gustavo Massaccessi, Ofelia B. Oña, Alicia Torre, Luís Laón, Drahomír Hnyk, Josef Holub, Michael Londesborough, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Neil L. Allan, Clara Viñas, Francesc Teixidor, Josep M. Oliva
Poster:“Boron: The Forgotten Element?”
- Juan Z. Dávalos, Rafael Notario, Moisés Canle-L., Arturo Santaballa, Isabel Fernández, Douglas J. Klein, Debojit Bhattacharya, Vladimir Rosenfeld, Juanjo Ru�, Diego R. Alcoba, Gustavo Massaccessi, Ofelia B. Oña, Alicia Torre, Luís Laón, Drahomír Hnyk, Josef Holub, Michael Londesborough, Daniel Roca-Sanjuán, Antonio Francés-Monerris, Neil L. Allan, Clara Viñas, Francesc Teixidor, Josep M. Oliva
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Modelling Photoactive Molecules (MPM)
April 21st-24th, 2015, Nantes, France.
Contributions:- Javier Segarra-Martí, Salvatore F. Altavilla, Artur Nenov, Ivan Rivalta y Marco Garavelli
Oral Communication:“Tracking the photoinduced events in solvated Guanine Monophosphate: from QM/MM ab initio approaches to bidimensional electronic spectroscopy”
- Javier Segarra-Martí, Salvatore F. Altavilla, Artur Nenov, Ivan Rivalta y Marco Garavelli