February 13, 2018. Zhi’s paper “Modeling Non-Reactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111)” has now been accepted to J. Phys. Chem. Lett. In it we develop a very accurate force-field for non-reactive metal-molecule interactions and use it to model the challenging experiment by Leonhard Grill pulling polyfluorene adsorbed on gold. It constitutes a very deliberate effort to bring theory closer to experiments in this class of molecular electronics experiments. Check it out here!


February 8, 2018. After many years, Ignacio is back in Evanston to give a theory talk in the Chemistry Department. He was very very excited to be back in the 4th floor of the Nano building. Thanks George and Mark for making this happen!

February 7, 2018. Ignacio is in Urbana Champaign giving a P. Chem. talk at the University of Illinois. Thanks Nancy and Josh for a wonderful day of Science!

January 25, 2018. Leopoldo’s paper “Signatures of Conformational Dynamics and Electrode-Molecule Interactions in the Conductance Profile During Pulling of Single-Molecule Junctions” was just accepted to J. Phys. Chem. Lett. There, we demonstrate that conductance can act as a sensitive probe of conformational dynamics and electrode-molecule interactions during the equilibrium and non-equilibrium pulling of molecular junctions, offering an efficient solution to experimentally monitor conformational dynamics at the single-molecule limit. Check it out here!

January 23, 2018. Ignacio is in San Diego giving a P. Chem. talk at the University of California, San Diego. Thanks Joel, Misha and Francesco for the wonderful invitation!

January 18, 2018. Ignacio is in Philadelphia giving a P. Chem. talk at the University of Pennsylvania. Thanks Joe S. for putting together a great day of science!


January 17, 2018. Bing’s paper generalizing the theory for the electronic decoherence timescale was just accepted to J. Phys. Chem. Lett. The theory offer a rigorous understanding of early time electronic decoherence processes that accompany basic molecular events, and demonstrate that electronic transitions among diabatic states play a major role in the decoherence dynamics. Check it out here!


November 6, 2017. Ignacio is at Los Angeles giving a talk in the P. Chem. Seminar of USC. Thanks Oleg and Anna for the wonderful invitation!


November 2, 2017. Ignacio is at the CUNY Graduate Center in NYC giving a talk in the workshop “Quantum conductance and forces across molecular junctions” organized by Seogjoo Jang. Thanks Suggy for putting such a wonderful workshop together!

October 20, 2017. Bing received a travel award from the division of chemical physics to attend the APS March meeting in Los Angeles!

October 16, 2017. Ignacio is in Erlangen visiting the group of Peter Hommelhoff at the Friedrich-Alexander University and giving a talk on “Laser control of electrons”. Thanks Peter, Tak and Christian for the hospitality!

October 9-13, 2017. Ignacio is in Bremen talking about laser-dressed materials and other deeply optoelectronic processes in the CECAM meeting “Charge carrier dynamics in nanostructures: optoelectronic and photo-stimulated processes”. What a terrific meeting!

September 25-29, 2017. Ignacio is in Cuernavaca, Mexico presenting the work of the group on electromechanical processes in junctions in the conference “Transport at the Nanoscale” at the Centro Internacional de Ciencias. Thanks Thomas Stegmann and Carmen Herrmann for the wonderful invitation!


September 15, 2017. Leopoldo Mejía was awarded a Sherman Clarke Fellowship from the UofR. Congrats Leopoldo!


September 1, 2017. Ignacio is in Bogotá participating of the 25th anniversary of the Newman School@Cajicá. It has been wonderful to watch this project grow from humble origins into a leading school in Colombia.


August 30, 2017. Alessandro’s simulations demonstrating how force microscopy can be used to control excitonic coupling between chromophores is now out in the Journal of Physical Chemistry Letters! These simulations suggest that force spectroscopy can be used to understand and eventually aid the design of excitonic devices at the single molecule limitCheck it out: link

August 28, 2017. Bing’s general but simple formula for decoherence times is now out in the Journal of Physical Chemistry Letters! As it turns out, the initial purity decay is Gaussian and the associated timescale is determined by initial-time fluctuations.  From this general formula it follows that mixed quantum-classical methods like Ehrenfest dynamics can capture decoherence correctly provided the initial conditions are sampled from a Wigner distribution. Check it out:  link

August 22, 2017. Ignacio is in the ACS meeting in DC to receive the OpenEye Outstanding Junior Faculty Award in Computational Chemistry.

August 17, 2017. New group pictures!

Group Picture, 2017

Group Picture, 2017

August 6-11, 2017. Bing, Wen, Antonio and Ignacio are in Hadley, MA attending the GRC on Quantum Control of Light Matter and presenting posters. One of the contributions of the group ¨Quantifying early-time decoherence dynamics through fluctuations¨ was upgraded to a hot topic talk!

July 27, 2017. Antonio advances into the Ph.D. program. Congratulations Antonio!

July 17-20, 2017. Ignacio is in Telluride attending the workshop on ¨Nonequilibrium Phenomena,Nonadiabatic Dynamics and Spectroscopy¨ and presenting the work on the group on modeling of electromechanical spectroscopies in molecular junctions.

June 30, 2017. Participants of the Summer Fellowship Program for International Students that Ignacio coordinates. Front Row: Fredrik Valgeborg  (Sweden, Physical Chemistry), Alessandro Rognoni (Italy, Theoretical Chemistry), Ana Claudia Fingolo (Brazil, Physical Chemistry), Pawel Wójcik (Poland, Physical & Theoretical Chemistry), Jiwon Han (South Korea, Inorganic Chemistry), Jakub Vaith  (UK/Czech Republic, Organic Chemistry).  Back Row:  David McCamant (Advisor), Frank Huo (Advisor), Katie Knowles (Advisor), Ignacio Franco (Advisor/Coordinator).

June 19, 2017. Pawel Wójcik from the University of Warsaw joins the group for the summer as part of our prestigious summer research fellowship program for international students. Pawel will be working on the absorption properties of laser-dressed materials. Welcome Pawel!

June 5, 2017. Ignacio is in Hershey, PA presenting our work on atomistic modeling of electromechanical spectroscopies in molecular junctions in ACS MARM.

June 6, 2017. Arnab's paper proposing distilled purities as a method to follow basis-dependent electronic coherences is now out in the Journal of Chemical Physics! The distilled purities can be employed to monitor a class of coherences in electron dynamics in the usual case where the many-body reduced density matrix is not available. Check it out: http://dx.doi.org/10.1063/1.4984128
May 18, 2017. Bing's paper developing a new method for system-bath quantum dynamics based on a partial Bohmian representation is now out in the Journal of Chemical Physics! By retaining the Hilbert space structure for the system, the method is able to capture interference processes that are challenging to describe in Bohmian dynamics due to singularities that these processes introduce in the quantum potential. By adopting quantum trajectories to represent the bath, the method beats the exponential scaling of the computational cost with the bath size. Check it out: http://dx.doi.org/10.1063/1.4983495


May 13, 2017. The work of the group in molecular electronics gets recognized with the highly competitive ACS OpenEye Outstanding Junior Faculty Award for Fall 2017!

May 1-5, 2017. Ignacio is in Medellín (Colombia) presenting the work of the group in the "Congreso internacional de formación y modelación" that is organized by the U. Medellín. Thank you Olga L. for the wonderful invitation!
May 1, 2017. Rachel's paper establishing well-defined limits in which the time-dependent electronic currents across a molecular junction subject to a fluctuating environment can be quantitatively captured via the Landauer approximation is now out in J. Chem. Phys.! Check it out:http://dx.doi.org/10.1063/1.4981915


April 27, 2017. It was great to have Ignacio's Ph.D. supervisor Paul Brumer in Rochester as the inaugural Clark Carroll lecturer of the Center for Coherence and Quantum Optics. Wonderful lecture on “Seeking Quantum Effects in Biological Systems: From Photosynthesis to Vision” and terrific discussions!

April 20, 2017. Ignacio is visiting Colorado State and giving a talk in the Physical Chemistry seminar series. What a great visit! Thanks Martin McCullagh.

February 22, 2017. Alessandro’s paper on force-conductance spectroscopy of hydrogen-bonded complexes is now out in the J. Chem. Phys. special Issue on “Frontiers in Molecular Scale Electronics”! Check it out: http://doi.org/10.1063/1.4976626


February 8, 2017. Ignacio is giving a talk in the Physical Chemistry seminar at Purdue. Thanks Adam W. for a wonderful invitation!

January 3, 2017. The paper with Artur Izmaylov discussing the entanglement content of Born-Oppenheimer states was just accepted for publication by JCTC! Here is the link: http://pubs.acs.org/doi/full/10.1021/acs.jctc.6b00959



December 17, 2016. Group dinner to celebrate the end of the term and Ignacio's double teaching duties!


December 14, 2016. Mr. Leopoldo Mejía joins the group. Welcome Leopoldo!

October 5-7, 2016. Ignacio is at Binghamton, NY giving two talks at NERM.


September 1, 2016. New group pictures!

Group Picture, 2016

Group Picture, 2016

Group Picture, 2016

Group Picture, 2016

August 21, 2016. Alessandro's paper "Hydrogen Bonding in Tight Environments: Simulated Force Spectroscopy of Nanoconfined Hydrogen-Bonded Complexes" has now been published in J. Phys. Chem. C. Congratulations Alessandro! Here is the link: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b06823


August 21-25, 2016. Zhi is visiting the group of Josh Hihath at UC Davis!


August 7-12, 2016. Three generations! Mark Ratner, the Ratnerites and their groups at the GRC meeting in RI.


August 7-12, 2016. Zhi, Rachel, Alessandro and Ignacio are participating in the GRC meeting on Electron Donor-Acceptor Interactions in Newport, RI and presenting posters!


July 1, 2016. Participants of the Summer Fellowship Program for International Students that Ignacio coordinates. Bottom row: Reshmi Dani (India, Theoretical Chemistry), Sebastián Reyes de la Lanza (Mexico, Inorganic Chemistry), José Luis Álvarez-Hernández (Cuba, Inorganic Chemistry), Maria Alejandra Castellanos (Colombia, Theoretical Chemistry), Alasdair Keith (UK, Physical Chemistry) and Youngseon Park (Korea, Organic Chemistry).


June 30, 2016. The theory gang makes it to Seabreeze for a summer outing!


June 13-17, 2016. Zhi and Rachel are attending the meeting "Towards reality in modeling of molecular electronics" in Donostia-San Sebastián and presenting posters summarizing their work.


June 10, 2016. The research of our group is featured on Research Connections! Check it out: http://www.rochester.edu/research/researchconnections/june-10-2016.html


June 1-3, 2016. Ignacio is in Hamburg giving a talk in the meeting "Theoretical challenges: simulating materials out of equilibrium" organized by the Max Plack Institute for the Structure and Dynamica of Matter.


May 15, 2016. Reshmi Dani from India (IIT Guwahati) is visiting us for 10 weeks as part of the prestigious Summer Research Fellowship Program of the Department. Welcome Reshmi!


May 9-13, 2016. Ignacio is in Mendoza, Argentina participating on the "9th International Meeting on Photodynamics and Related Aspects" (http://photodynamics9.wix.com/phd9). Thanks Sebastián Alberti for the invitation!


April 14, 2016. Arnab's paper “Understanding the fundamental connection between electronic correlation and decoherence” is now out in J. Phys. Chem. Lett. (link). Congratulations Arnab and Liping!


April 11, 2016. Ignacio is giving a talk at the Department of Physics at Binghamton University. Great visit! Thanks Manuel Smeu for the invitation!


March 30, 2016. Mr. Wenxiang Hu joins the group. Welcome Wen!

Wenxiang Hu (whu9@ur.rochester.edu)

March 13-17 2016. Ignacio presented 3 papers from the group at the ACS meeting in San Diego.


February 2016. Our NSF CAREER proposal "Decoherence, Non-equilibrium properties and Stark Control of Electrons at the Nanoscale" has been funded!


February 21-22, 2016. Ralph Ernstorfer from the Fritz Haber Institute is visiting us in Rochester!


February 22, 2016. Our very own Liping and Linjun are now headed back to China after a very productive stay in Rochester. Fair winds!


February 11, 2016. Ignacio is giving a talk in the P. Chem. seminar series at Notre Dame.


December 14-18, 2015. Ignacio presented 3 papers from the group at PACIFICHEM.


December 8, 2015. Mr. Antonio Garzón joins the group. Welcome Antonio!


November 13, 2015. Rachel received the 2014 - 2015 W.D. Walters award for outstanding undergraduate teaching. Congratulations, Rachel!

2015-11-13 13.43.06

September 21, 2015. Arnab Kar won the third place in the 2015 Postdoc Appreciation Week Poster Session held in the School of Medicine & Dentistry at University of Rochester.


September 9, 2015. Rachel Carey and Zhi Li have completed all of the requirements for their master's degrees and were awarded their diplomas. Well done!


August 24-26, 2015. Ignacio presented at the International Workshop on: Charge, Heat and Energy Transport in Molecular Junctions in Copenhagen, held in honor of Vladimiro Mujica's 60th birthday.
August 20, 2015. Leopoldo returns to Colombia to resume his undergraduate studies after a full summer of research. Best wishes and fair winds, Leopoldo!
August 8, 2015. Ulises returns to Mexico to resume his undergraduate studies after a full summer of research. Best wishes and fair winds, Ulises!
August 2-7, 2015. Ignacio and Arnab are participating in the Gordon Conference on "Quantum Control of Light and Matter."


July 31, 2015. Zhi advances to candidacy! Zhi Li passed her oral exam today and is now an official Ph.D. candidate. Congratulations, Zhi!


July, 2015. Antonio Garzon, hailing from Cali, Colombia, is the newest addition to the theory group here at U of R. Welcome, Antonio!
July 19-25, 2015. Ignacio is participating in the Nonequilibrium Phenomena, Nonadiabatic Dynamics and Spectroscopy meeting at the TSRC, Telluride, Colorado.
July 12-18, 2015. Rachel is attending the Telluride Summer School in Theoretical Chemistry.


June 16, 2015. Rachel advances to candidacy! Rachel Carey passed her oral exam today and is now an official Ph.D. candidate!


June 10, 2015. Mr. Ulises Torres, an undergrad from Mexico city, joins the group as part of the prestigious "Summer Research Fellowship Program" of the Department. Welcome Ulises!


June 10, 2015. Mr. Leopoldo Mejía joins the group! Leopoldo is a Chemistry undergraduate student from Medellín, Colombia that is spending the summer with us as part of the prestigious "Summer Research Fellowship Program" of the Department. Welcome Leopoldo and congratulations on your fellowship!


May 26-29, 2015. Ignacio is participating in the meeting "Modeling Many-Body Interactions 2015" in Lake Garda. Great discussions and location.
May 21, 2015. Ignacio is at Copenhagen giving a talk in the Chemistry Department and hanging out with Thorsten Hansen and Gemma Solomon. Great fun.
May 20, 2015. Ignacio is giving a talk at the Chemistry Department of the University of Hamburg. Thanks Carmen Herrmann for the invitation!
May 18, 2015. Ignacio is giving a talk in the P. Chem. department at the Fritz Haber Institute in Berlin. Great discussions on decoherence. Thanks Ralph Ernstorfer for hosting!
May 5, 2015. Ignacio is at NYC giving a talk on Electronic Decoherence at the Graduate Center at CUNY. Thank you Neepa Maitra and Seogjoo Jang for all the hospitality and the discussions!
March 2-6, 2015. Ignacio is at APS presenting Liping's work on the simple method for time-dependent transport and Arnab's work on the distilled purities.
November 4, 2014. Ignacio is at NYC visiting the group of Neepa Maitra.
October 26-17, 2014 Alex Tkatchenko is in Rochester visiting!
Sep. 14-15, 2014 Angel Rubio is visiting the group!
August 28, 2014. Ignacio is giving a talk in the "International workshop on quantum coherence and decoherence II" in Medellín, Colombia.
August 14, 2014. Ignacio is giving a talk on "Electronic Decoherence in Molecules" in the conference "Coherence and Control in the Quantum World: the Legacy of Moshe Shapiro", University of British Columbia, Vancouver.
August 4, 2014. Liping’s paper “Simple and accurate method for time-dependent transport along nanoscale junctions” is now out in J Phys Chem C (link) . Congratulations Liping!

July 29, 2014. Shane's paper combining pulling, molecular electronics and optical control (!) is now out in Nano Letters (link)

July 25, 2014. Guillem's conditional wavefunction approach to vibronic dynamics has been accepted in Phys. Rev. Lett! (link)

June 9, 2014. Arnab Kar, a recent graduate from the UR’s Physics department, joins the group as a postdoctoral fellow. He plans to apply his fancy High Energy Physics training into Chemistry problems.
March 24, 2014. Ignacio is giving a talk on electronic decoherence in molecules in the AMO seminar at Stony Brook.
February 27, 2014. Alessandro Pirrotta, a Ph.D. student from the University of Copenhagen just landed safely into Rochester. Alessandro is visiting for two months and will be working on pulling coupled to transport during his stay.

December 10-12, 2013. Mark Ratner comes to the UR to give three exciting days worth of talks on "Molecular Photovoltaics", "Transport in Molecular Junctions", and "Controlling Electronic Properties of Molecules by Distortion".

December 10, 2013. We are happy to announce the inaugural group of Ph.D. students in the lab: Rachel Carey, Zhi Li and Peter Thayer. Fair winds and following seas to all of you.
October 14-16, 2013. After many months of planning, the meeting that we have been organizing with Gemma Solomon and Alex Tkatchenko "Modeling Single-Molecule Junctions: Novel Spectroscopies and Control" is now happening! (Website)

Sep. 24, 2013. Femto, our brand new infiniband connected computer cluster is now online

July 24, 2013. After a few weeks camping out, our office furniture finally arrived.

July 1, 2013. Dr. Liping Chen joins the lab. Liping brings with her a tremendous amount of experience and expertise in electronic structure and quantum dynamics. Welcome Liping!

June 23, 2013. We are finally in Rochester!

May 2013. Our own Peter Thayer has been awarded the Robert L. Wells Prize for the Top Ranked Senior in the School of Engineering. Congratulations Peter!