Davide Presti Curriculum Vitae

Davide Presti
Curriculum Vitae
C ONTACT
I NFORMATION
Birth: September 13, 1985
in Savigliano (CN), Italy
Nationality: Italian
Address: 12, Via Venasca
Torino, TO 10138 - ITALY
Present Address: 10, Rue du Dahomey
75011 Paris - FRANCE
Mobile: +39-349-5517295
E-mail 1: [email protected]
E-mail 2: [email protected]
Skype: davide5780
C URRENT
ACTIVITY,
R ESEARCH
I NTERESTS
Solid-state applications in computational chemistry (design and study of molecular, and crystalline molecular forms of pharmaceutical and photoactive compounds), software development. I am working on the ab initio computational
characterization of organic and inorganic molecular crystals and collaborating
with the Group of Theoretical Chemistry in Torino for the development of the software CRYSTAL (implementation of recent DFT dispersion-correction schemes).
I collaborate with the MSC group of Prof. Adamo at ParisTech for the study of electronic and optical properties of thermo- and photo- chromic molecular crystals.
At present, I am particularly focused on the employment of dispersion-corrected
DFT techniques for the study of structural and electronic properties of molecular
crystals and their polymorphism. I also have experience with the prediction of NMR
parameters in solid-state.
I am interested even in the computational investigation of optical properties (such
as UV-Vis. absorption and emission spectroscopies) of molecular and crystalline
systems through the use of either TD-DFT or TD-DFT coupled with cluster QM/QM’
approaches, aiming at characterizing complex phenomena like, e.g. excited-states
proton transfer (ESPT) in solid-state.
During my M.Sc. and Grant periods in Torino, I implemented in CRYSTAL many
DFT exchange and/or correlation functionals (in collaboration with Dr. B. Civalleri): B97 and B97-like family functionals (B98, HCTH, etc.), mPW91 and C09, as
well as range-separated hybrid functionals: (i) based on the B97 functional form,
such as the long-range corrected ωB97 and ωB97-X methods, and (ii) based on the
Henderson-Janesko- Scuseria exchange-hole, in particular: the screened Coulomb
HSE06 and HSEsol functionals; the long-range corrected LC-ωPBE/PBEsol/B88;
and the middle-range corrected HISS functional.
C URRENT
P OSITION
• Visiting student at the IRCP/ENSCP Chimie ParisTech - Équipe MSC ,
Laboratoire d’Électrochimie, Chimie des Interfaces et Modélisation pour l’Énergie 11, Rue Pierre et Marie Curie - 75231, Paris Cedex 05 - FRANCE
Supervisors, collaborators: Prof. Carlo Adamo, Dr. Frédéric Labat, Dr. Ilaria
Ciofini
• Co-advised Ph.D. student at the University of Modena and Reggio Emilia
and at Université Pierre et Marie Curie de Paris
- Since January 2012 -
Advisor UNIMORE: Prof. Maria Cristina Menziani
Advisor UPMC: Prof. Carlo Adamo
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- Doctoral School in Multiscale Modelling, Computational Simulations and
Characterizations in Materials and Life Science with a Ph.D. grant supported
by European Social Fund, Ministero del Lavoro e delle Politiche Sociali, SPINNER and Regione Emilia-Romagna.
- Doctoral School in Chimie Physique et Chimie Analytique de Paris Centre,
ED 388 - spécialité Chimie Téorique.
• Visiting student at the University of Torino: November 2012 - January 2013
P ROFESSIONAL
E XPERIENCE
Grant holder at the University of Torino, Theoretical Chemistry Group (Group
Leader: Prof. R. Dovesi) - 5, Via Giuria - 10125 Torino, TO - ITALY
July-December 2011:
• Implementation and assessment of “middle-” and “short-range corrected”
HF/DFT hybrid functionals in the CRYSTAL program. Extension of the previously implemented (M.Sc. Thesis) functional equations also to the openshell case.
Stage at Pirinoli S.p.a. Paper Mill - Roccavione (Cuneo, CN) - ITALY
Chemist at the Central Chemical Laboratory
June-July 2003, June-July 2002:
• Control and analysis of industrial sewage
• Mechanical tests on paper samples
L ANGUAGE S KILLS
Mother tongue:
Italian
Foreign languages:
English: fluent - Level B2 (Upper-intermediate) course attended at The Delfin
School of English - Dublin - Ireland
French: basic knowledge, spoken (more than 1 year spent in France)
S OFTWARE S KILLS Quantum-chemistry or related software:
• Crystal, Gaussian, Quantum Espresso, Gulp
• Materials Studio (Castep)
• J-Ice, Moldraw, Vesta, VMD, Gview
Operating Systems:
• Linux, Microsoft Windows
Computer Programming Languages:
• FORTRAN77, FORTRAN90
• basic C programming, BASH shell scripting, Sed, Awk
Productivity Applications:
• LATEX, Vim, Kile, most common productivity suites for Windows and Linux platforms (Microsoft Office, OpenOffice, LibreOffice)
Other:
• most common Windows/Linux software (Firefox, Chrome, BASH shell, etc.)
• basic skills about compiling, debugging and parallel/massive parallel computing
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OTHER SKILLS
Diploma of Solfeggio at the State Academy of Music “G. F. Ghedini”
- Via Roma 19, 12100 Cuneo CN - ITALY
E DUCATION
University of Torino - ITALY
M.Sc. in Material Science - Theoretical Chemistry Group, July 2011
Grade: 107 out of 110
• Master Thesis Title: Assessing the performance of global and range-separated
HF/DFT hybrid methods for crystalline systems
• Supervisor: Dr. Bartolomeo Civalleri - Examiner: Prof. Piero Ugliengo
Working period:
July 2010 - July 2011
• Implementation and assessment of several long-range corrected HF/DFT
hybrid functionals (RSHs) in the CRYSTAL code. They were tested with
band gap calculations for a set of semiconductors and insulators.
B.Sc. in Material Science - Theoretical Chemistry Group, October 2008
H OBBIES AND
Card tricks, playing bass guitar, cooking
INTERESTS
P UBLICATIONS
4. D. Presti, A. Pedone and M. C. Menziani,“Unraveling the Polymorphism of [(pcymene)Ru(kN-INA)Cl2 ] through Dispersion-Corrected DFT and NMR-GIPAW
Calculations.”, Inorg. Chem. 53, 2014, 7926-7935, ISSN: 0020-1669, IF(2013):
4.794 - Journal Article
3. D. Presti, A. Pedone, M. C. Menziani, B. Civalleri and L. Maschio “Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation.”, CrystEngComm 16, 2014, 102-109, ISSN: 1466-8033, IF(2013):
3.858 - Journal Article
2. D. Presti, A. Pedone and M. C. Menziani, “Computational prediction of molecular crystal polymorphism in p-diiodobenzene: on the ability of dispersioncorrected DFT calculations”, La Chimica e l’Industria, Vol. 4 (Maggio) 2013,
114-115, ISSN: 0009-4315 - Conference Proceeding from ‘XII Giornata della
Chimica dell’Emilia-Romagna’ - December 17, 2012 - Università di Ferrara
1. A. Pedone, D. Presti and M. C. Menziani, “On the ability of periodic dispersioncorrected DFT calculations to predict molecular crystal polymorphism in pdiiodobenzene”, Chem. Phys. Lett. 541, 2012, 12-15, ISSN: 0009-2614,
IF(2011): 2.337, Journal Article
B OOK C HAPTERS
- B. Civalleri, D. Presti, R. Dovesi and A. Savin, “On choosing the best density
functional approximation”, Chem. Modell. 9 (2012), 168-185, M. Springborg
Ed., RSC Specialist Periodical Reports, ISBN: 978-1-84973-412-7
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E ARNED
P ROJECTS /AWARDS
- 600.000 scalar hours more for the previous project (Projet 100339) - December
2013
- 1.000.000 scalar hours for Massively Parallel computation with the software
CRYSTAL, D. Presti, F. Labat, I. Ciofini, A. Pedone, M. C. Menziani and C.
Adamo (P. in charge: F. Labat, C. Adamo), Project 100339, May 2013 - “Photochromism of organic molecular crystals: a quantum mechanical simulation.”,
at GENCI/IDRIS - CNRS, Orsay, France.
P EER R EVIEWING
ACTIVITY
- for RSC Advances (Royal Society of Chemistry)
O RAL /P OSTER
2012-2014:
C OMMUNICATIONS
• Winter Modelling 2014 - February 13-14, 2014 - Università di Modena e ReggioEmilia - Modena, Italy: “Computational investigation of WAA Ru(II) co-crystals:
insights from dispersion-corrected DFT and NMR-GIPAW calculations” - D. Presti,
A. Pedone, M. C. Menziani - Poster
• IIC - CRS4 Conference Sardinia: Intermolecular Interactions in Crystals:
Via Experiment and Theory To Industrial Application - April 28-30, 2013 Hotel Flamingo, S.ta Margherita di Pula (CA) Italy : “Climbing the Jacobs ladder
of dispersion-corrected DFT: accurate models for the prediction of molecular
crystal polymorphism” - D. Presti, A. Pedone, M. C. Menziani, B. Civalleri and
L. Maschio - Talk
• 2nd National Congress of the Theoretical and Computational Chemistry
Division of the Italian Chemical Society (SCI) - February 20-22, 2013 - Centro
Culturale San Gaetano - Padova, Italy : “Benchmarking periodic dispersioncorrected DFT calculations for the prediction of molecular crystal polymorphism”
- D. Presti, A. Pedone, M. C. Menziani - Talk and poster
• XII Giornata della Chimica dell’Emilia-Romagna - SCI - December 17, 2012
- Università di Ferrara - Ferrara, Italy
“On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in p-diiodobenzene” - D. Presti, A. Pedone, M. C.
Menziani - Talk and poster
• CCP5 Summer School in Molecular Modeling - July 22-31, 2012 - Cardiff
University - Cardiff (U.K.)
“Benchmarking dispersion-corrected DFT calculations for the prediction of molecular crystal polymorphism” - D. Presti, A. Pedone, M. C. Menziani - Poster
S CHOOLS ,
SEMINARS AND
W ORKSHOPS
Attended:
• Avogadro Colloquia Second Edition - September 27, 2013 - Palazzo della
Carovana, Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa, Italy
• Atomistic and molecular simulations on massively parallel architectures July 16-19, 2013 - CECAM - ENSCP Chimie ParisTech, 11, rue Pierre et Marie
Curie, Paris, France
• Evento Spinner 2013 Dottorandi di Ricerca in Rete, Consorzio Spinner, Villa
Gandolfi Pallavicini, Via Martelli 22/24, Bologna, Italy
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• CCP5 Summer School in Molecular Modeling - July 22-31, 2012 - Cardiff
University - Cardiff (U.K.)
• Classes for scientific software programming: ”Introduzione al FORTRAN90”and
“Introduzione al C”- CINECA HPC COURSES - May 15-18, 2012 - Casalecchio
di Reno - Bologna, Italy
• “Applicazione della spettroscopia Raman in campo farmaceutico e della scienza
dei materiali”- CIIPS; Biopharmanet - TEC - April 12, 2012 - Università degli
Studi di Parma - Parma, Italy
• Winter Modelling 2012 - Labeling, probing and sensing: how and when theory
meets experiments - February 24, 2012 - Scuola Normale Superiore - Pisa, Italy
• 1st National Congress of the Theoretical and Computational Chemistry
Division of the Italian Chemical Society (SCI) - February 22-23, 2012 - Area
Congressi CNR - Pisa, Italy
• Spinner 2013 per i Dottorati di Ricerca - February 13, 2012 - Sala Polivalente
Regione Emilia-Romagna - Bologna, Italy
• Crystal Forms@Bologna - 6th Workshop on Crystal Forms - January 19-21,
2012 - Novotel Bologna Fiera - Università di Bologna and PolyCristalLine S.r.l. Bologna, Italy
• MSSC 2011 International School - Ab Initio Modelling in Solid State Chemistry
- September 4-9, 2011 - University of Torino - Torino, Italy
R EFERENCES
AVAILABLE TO
C ONTACT
Prof. Maria Cristina Menziani - E-mail: [email protected]
Department of Chemical and Geological Sciences - 183, Via Campi University of Modena and Reggio Emilia, 41125 Modena - ITALY
Dr. Alfonso Pedone - E-mail: [email protected]
Department of Chemical and Geological Sciences - 183, Via Campi University of Modena and Reggio Emilia, 41125 Modena - ITALY
Dr. Bartolomeo Civalleri - E-mail: [email protected]
Theoretical Chemistry Group - Department of Chemistry - 7, Via Giuria University of Torino, 10129 Torino - ITALY
Prof. Roberto Dovesi - E-mail: [email protected]
Theoretical Chemistry Group - Department of Chemistry - 7, Via Giuria University of Torino, 10129 Torino - ITALY
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