Resume - Yale Chemistry

Christian F. A. Negre - Curriculum Vitae
1 April 2013
1. Personal Information
Full name: Christian Francisco Andrés Negre
Home address: 862 Orange St - 1 st. oor, Zip Code: 06511 - New Haven - CT -
USA, Tel. 1-203-409-9470.
Work address: K9 Lab. - Chemistry department - Yale University - New Haven -
CT - USA, Tel. 1-203-432-3915
2. Actual position
Postdoc: Yale University, Chemistry dept. Theoretical Chemistry, Prof. V. S.
Batista, Molecular modelling of water oxidation catalysts.
3. Education
PhD in Chemistry, Facultad de Ciencias Químicas (FCQ) (Faculty of Chemical
Science), Universidad Nacional de Córdoba (UNC) (National University of
Córdoba), Department of Mathematics and Physics (DMF). PhD subject: Quantum
dynamics of nanosystems out of equilibrium, GPA: outstanding/outstanding,
06/12/2010.
Licenciado 1 in Chemistry, Orientation: Physical Chemistry , FCQ, UNC,
Final Work: Dynamic study of electronic excitations in gold nanoparticles and Computational
experiments with the electric elds induced freezing in conned water,
22/08/2006, GPA: 9,65 over 10.
Three years of preparation in mathematics in Facultad de Astronomía, Física y
Matemática (FaMAF) (Faculty of Mathematics Astronomy and Physics), UNC.
1 Licenciado (abbreviation: Lic.): the person who is awarded with the degree of Licenciatura, a veyears
university degree conferred after having successfully completed 5 semesters of compulsory subjects,
4 semesters of compulsory subjects chosen by the student, and the Professional Practice (minimum: 700
hs.)
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National Chemical Technician , CEM N 0 95 Industrial School Dr. Armando
Novelli specialized in Chemistry, Cinco Saltos, Río Negro, Argentina. Final Work:
Development of techniques for the quantication of phenol in aqueous solution,
GPA: 9,20 over 10.
4. Teaching and research background
4.1. Relevant research skills
Advanced level in FORTRAN language programing. Coauthor of codes for quantum
dynamics simulations and electron transport properties calculations. Electronic structure
calculations with Tight-Binding methods. Molecular dynamics simulation (GROMACS).
Molecular visualization software (VMD), Monte Carlo methods. Electronic structure calculations
within DFT (JAGUAR, GAUSSIAN, DFTB+, SIESTA, etc). TDDFT calculations.
Electron transport properties calculation with NEGF technique (TRANSIESTA,
SMEAGOL). Advanced knowledge of LINUX operating system.
4.2. Teaching Activity
Lecture from 1/04/2008. Graduate teaching assistant form 01/04/2007 to 31/03/2008.
Undergraduate teaching assistant from 17/10/2005 to 30/03/2007. At DMF, FCQ,
UNC. Subjects: Mathematics I, Mathematics III and Mathematics IV (Mathematical
analysis, multivariate analysis, algebra and complex analysis). [1, 2, 3, 4, 5, 6, 7, 8, 9, ?,
10, 11, 12, 13, 14, 15, 16]
4.3. Publications
[1] Photoelectrochemical oxidation of a turn-on uorescent probe mediated by a surface
mnii catalyst covalently attached to tio2 nanoparticles. Alec C Durrell, Gonghu
Li, Matthieu Koepf, Karin J Young, Christian F Negre, Laura J Allen, William R
McNamara, Hee eun Song, Victor S Batista, Robert H Crabtree, and Gary Brudvig.
Journal of Catalysis, 2013, in press, xxx.
[2] Quantum dynamical simulations of local eld enhancement in metal nanoparticles.
Christian FA Negre, Eduardo M Perassi, Eduardo A Coronado, and Cristián G
Sánchez. Journal of Physics: Condensed Matter, 2013, 25, 125304.
[3] A theoretical study of the optical properties of nanostructured tio2. Valeria C
Fuertes, Christian FA Negre, M Belén Oviedo, Franco P Bonafé, Fabiana Y Oliva,
and Cristián G Sánchez. Journal of Physics: Condensed Matter, 2013, 25, 115304.
[4] Characterization of an amorphous iridium water-oxidation catalyst electrodeposited
from organometallic precursors. James D. Blakemore, Michael W. Mara, Maxwell N.
Kushner-Lenho, Nathan D. Schley, Steven J. Konezny, Ivan Rivalta, Christian F. A.
Negre, Robert C. Snoeberger, Oleksandr Kokhan, Jier Huang, Andrew Stickrath,
Lan Anh Tran, Maria L. Parr, Lin X. Chen, David M. Tiede, Victor S. Batista,
Robert H. Crabtree, and Gary W. Brudvig. Inorganic Chemistry, 2013, 52, 1860-
1871.
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[5] Anchoring sites to the stm tip can explain multiple peaks in single molecule conductance
histograms. S Alexis Paz, Martin E Zolo Micho, Christian FA Negre,
Jimena A Olmos-Asar, Marcelo M Mariscal, Cristián G Sánchez, and Ezequiel PM
Leiva. Physical Chemistry Chemical Physics, 2013, 15, 15261531.
[6] Christian FA Negre and Cristián G Sánchez. Optical Properties of Metal Nanoclusters
from an Atomistic Point of View. Springer, 2013.
[7] Congurational behavior and conductance of alkanedithiol molecular wires from accelerated
dynamics simulations. S Alexis Paz, Martin E Zolo Micho, Christian FA
Negre, Jimena A Olmos-Asar, Marcelo M Mariscal, Cristián G Sánchez, and Ezequiel
PM Leiva. Journal of Chemical Theory and Computation, 2012, 8, 45394545.
[8] Quantum dynamical simulations as a tool for predicting photoinjection mechanisms
in dye-sensitized tio2 solar cells. M Belén Oviedo, Ximena Zarate, Christian FA
Negre, Eduardo Schott, Ramiro Arratia-Peérez, and Cristián G Sánchez. The Journal
of Physical Chemistry Letters, 2012, 3, 25482555.
[9] Orientation of a series of co2 reduction catalysts on single crystal tio2 probed
by phase-sensitive vibrational sum frequency generation spectroscopy (ps-vsfg).
Chantelle L Anfuso, Dequan Xiao, Allen M Ricks, Christian FA Negre, Victor S
Batista, and Tianquan Lian. The Journal of Physical Chemistry C, 2012, 116,
2410724114.
[10] Quantum dynamics of light-induced charge injection in a model dyenanoparticle
complex. Christian FA Negre, Valeria C Fuertes, M Belén Oviedo, Fabiana Y Oliva,
and Cristián G Saánchez. The Journal of Physical Chemistry C, 2012, 116, 14748
14753.
[11] Underpotential deposition on free nanoparticles: Its meaning and measurement. OA
Oviedo, CFA Negre, MM Mariscal, CG Sánchez, and EPM Leiva. Electrochemistry
Communications, 2011.
[12] Detailed analysis of water structure in a solvent mediated electron tunneling mechanism.
Christian FA Negre, Gabriel E Jara, D Mariano A Vera, Adriana B Pierini,
and Cristián G Sánchez. Journal of Physics: Condensed Matter, 2011, 23, 245305.
[13] Eect of molecular adsorbates on the plasmon resonance of metallic nanoparticles.
Christian FA Negre and Cristián G Sánchez. Chemical Physics Letters, 2010, 494,
255259.
[14] Dynamical simulation of the optical response of photosynthetic pigments. M Belén
Oviedo, Christian FA Negre, and Cristián G Sánchez. Physical Chemistry Chemical
Physics, 2010, 12, 67066711.
[15] Atomistic structure dependence of the collective excitation in metal nanoparticles.
Christian FA Negre and Cristián G Sánchez. The Journal of chemical physics, 2008,
129, 034710.
[16] Model non-linear nano-electronic device. Christian FA Negre, Pablo A Gallay, and
Cristián G Sánchez. Chemical Physics Letters, 2008, 460, 220224.
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4.4. Scientic meetings
List of the six most relevant Scientic meetings:
Combined QM/MM and EXAFS Study of the S0 State of Photosystem-II and Isotopic
Eects on Water Splitting by Biomimetic Oxomanganese Catalysts Rhitankar
Pal, Christian F. A. Negre, Sandra Luber, Ravi Pokhrel, Leslie Vogt, Mehmed Z.
Ertem, Ivan Rivalta, Gary W. Brudvig Victor S. Batista Yale University. 30th The
Eastern Regional Photosynthesis Conference. Marine Biological Laboratory, Woods
Hole, Massachusetts, USA, April 2013. Best poster Award.
Quantum dynamical study of coupled dye-TiO2 nanoparticle Christian F. A. Negre,
V. C. Fuertes, M. B. Oviedo, F. Y. Oliva, C. G. Sánchez, São Paulo Advanced School
on Computational Materials Science for Energy and Environmental Applications,
Brasil, São Paulo, Septiembre 2011.
Molecular conductance calculation: A suitable self-energy for the wide band approximation
method Christian F. A. Negre, Raul Bustos-Marún, Martin Zolo Micho,
Cecilia Gimenez, Ezequiel P. M. Leiva y Cristián G. Sánchez, Pan American Advanced
Institute: Electronic properties of complex systems, Colombia, Cartagena de
Indias, Junio 2011.
Optical properties of nanostructured TiO 2 Fuertes V.C., Negre C.F.A., Oliva F.Y.
y Sánchez C.G., Pan American Advanced Institute: Electronic properties of complex
systems, Colombia, Cartagena de Indias, Junio 2011.
Theoretical Study of Optical Properties of nanostructured T iO 2 V. C. Fuertes,
C. F. A. Negre, C. G. Sánchez, 95 0 Annual Meeting of the Argentinian Physical
Association, September 2010.
Optical properties of bimetallic nanoparticles C. F. A. Negre, O. A. Oviedo, E.
P. M. Leiva, Cristián G. Sánchez, 95 0 Annual Meeting of the Argentinian Physical
Association, September 2010.
Electron transfer mediated by solvents C. F. A. Negre, G. E. Jara, Cristián G.
Sánchez, CNEA X Meeting of surfaces and nanostructured materials 2009, Bariloche,
Río Negro, May 2010.
Eect of tunneling current on the inter-atomic forces in nano-electronic devices
C. F. A. Negre, C. G. Cristián G. Sánchez, XVI Argentine Congress of Physical
Chemistry and Inorganic Chemistry, Salta, May 2009.
Dynamic simulation of electronic excitations in metallic nanoparticles C. F. A.
Negre, C. G. Sánchez, CNEA IX Meeting of surfaces and nanostructured materials
2009, Bariloche, April 2009.
Quantum dynamical simulation of local eld enhancement in metal nanoparticles ,
C. F. A. Negre, C. G. Sánchez, 10 th international conference on near-eld Optics,
Nanophotonics and related techniques, Buenos Aires, September 2008.
Quantum dynamical simulation of local eld enhancement in metal nanoparticles ,
C. F. A. Negre, C. G. Sánchez, 10 th international conference on near-eld Optics,
Nanophotonics and related techniques, Buenos Aires, September 2008.
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5. Honors and awards
Type II scholarship, awarded by CONICET fos nishing PhD studies, from 01/04/2010
to 30/03/2012.
Type I Scholarship, awarded by CONICET for beginning PhD studies, from 01/04/2007
to 30/03/2010, in the subject:
University Award 2007, Honor Diploma University Level, Assigned by the Secretary
for Academic Aairs and the Chancellor; Ordinance H.C.S. N 0 3/93.
Award of the Argentinian Chemical Association 2007 University Level, Assigned
to the bests Chemistry Students of the year in all the Country, Committee of the
Argentinian Chemistry Association.
ConCiencia program scholarship, Assigned by Córdoba Science Agency. From 01/07/2006
to 22/08/2006. Working Subject: Dynamic study of electronic excitations in gold
nanoparticles.
Estudiantil Cordobes Award 2006 University Level, Assigned to the bests promoted
students of the year, Government of Córdoba Province.
Abanderado de la Facultad Award, Resolution N 0 478 Facultad de Ciencias Químicas,
Assigned to the best promoted student, 2006.
Segundo Escolta de la Bandera Nacional Award, Resolution N 0 483 Facultad
de Ciencias Químicas, Assigned to the best student of the last year of University
Studies, 2005.
Yunque Award, For academic achievement during secondary school. Awarded by
A.PESINEY Company (Argentina Metallurgical Products).
Diploma of Collaboration', Center of High School Education Dr. Armando Novelli,
2000.
Honor Diploma, For teaching asistance (in chemistry) at elementary school N 0 39
Alejandrina L. De Mac Aulie, 2000.
Academic Merit Diploma, Assigned to the best promoted student, Dr. Armando
Novelli School, GPA 9,20 over 10. Awarded by the Provincial Education Council of
Río Negro, 1999.
Argentinian Chemistry and Physics Competition from 1997 to 2000, at Higher,
Intermediate and basic Level, Wining Bronze Medal, Honours, etc and preselection
for the international Chemistry competition team. Facultad de Ciencias Exactas y
Naturales (Faculty of Natural and Exact Sciences), Universidad de Buenos Aires
(UBA) (University of Buenos Aires).
6. Languages
Spanish and French: Maternal languages. English: Advanced level. Italian: Basic level.
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