News

QUANTUM INFORMATION AND COMPUTATION FOR CHEMISTRY
NSF WORKSHOP REPORT

Posted by on Jun 13, 2017 in Uncategorized | Comments Off

The report on a NSF-sponsored workshop held in the DC area in November 2016 and co-chaired by Michael Wasielewski and Alán Aspuru-Guzik is available now online.

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to the Discovery of Organic Flow Battery Electrolytes

Posted by on Mar 28, 2017 in Uncategorized | Comments Off

Our paper MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to the Discovery of Organic Flow Battery Electrolytes was just accepted for publication in Journal of Chemical Information and Modeling. Congratulations to Adrian, and James.

Ian wins a scholarship from the Natural Sciences and Engineering Research Council of Canada

Posted by on Mar 20, 2017 in Uncategorized | Comments Off

Ian has been just granted a Postgraduate Scholarship-Doctoral by the Natural Sciences and Engineering Research Council of Canada. This award provides support to high-calibre scholars who are engaged in doctoral programs in the natural sciences or engineering. Big congratulations and well deserved Ian!

Vitamin-inspired Redox Flow Battery

Posted by on Jul 20, 2016 in Uncategorized | Comments Off

Our paper Vitamin-inspired Redox Flow Battery has been published on Nature Energy. Congrats to Rafa!!

Scalable Quantum Simulation of Molecular Energies

Posted by on Jul 20, 2016 in Uncategorized | Comments Off

Our recent paper Scalable Quantum Simulation of Molecular Energies was published on Physical Review X. Here is the note of Google Research Blog about it. Congrats to all the authors!!!

More accurate and efficient bath spectral densities from super-resolution.

Posted by on Jul 18, 2016 in Uncategorized | Comments Off

Our paper entitled More accurate and efficient bath spectral densities from super-resolution was just accepted for publication in Theoretical Chemistry Accounts. Congratulations to Thomas, Samuel, John, and Christoph.

Error sensitivity to environmental noise in quantum circuits for chemical state preparation

Posted by on Jun 5, 2016 in Uncategorized | Comments Off

Our paper entitled Error sensitivity to environmental noise in quantum circuits for chemical state preparation was just accepted for publication in Journal of Chemical Theory and Computation. Congratulations to Nicolas, and Jarrod.

Review of Ultrafast spectroscopy: quantum information and wavepackets

Posted by on Jun 1, 2016 in Uncategorized | Comments Off

A positive review of our book Ultrafast spectroscopy: quantum information and wavepackets written by Joel Yuen-Zhou, Jacob J. Krich, Ivan Kassal, Allan S. Johnson and Alán Aspuru-Guzik has been been publish in Contemporary Physics. Congrats to all authors!!!

Machine Learning Exciton Dynamics

Posted by on Apr 1, 2016 in Uncategorized | Comments Off

Our paper entitled Machine Learning Exciton Dynamics was just accepted for publication in Chemical Science. Congratulations to Stephanie, and Florian.

Benchmarking Compressed Sensing, Super-Resolution, and Filter Diagonalization

Posted by on Mar 23, 2016 in Uncategorized | Comments Off

Our paper entitled Benchmarking Compressed Sensing, Super-Resolution, and Filter Diagonalization was just accepted for publication in The International Journal of Quantum Chemistry. Congratulations to Thomas, Samuel, and Jacob.

Group’s project gained Climate Change Solutions Fund

Posted by on Mar 10, 2016 in Uncategorized | Comments Off

Clean energy project obtained support grant awarded by the Climate Change Solutions Fund, an initiative launched by Harvard’s President, Drew Faust . This grant encourages multidisciplinary research around climate change. Congratulations to all of those involved !!

Marlon Cummings awarded the Dean´s Distinction Award

Posted by on Feb 26, 2016 in Uncategorized | Comments Off

Marlon Cummings, our group administrator, has received the Dean´s Distinction award. This award honors our highest-achieving FAS staff members, whose contributions, citizenship, and skillful collaboration have delivered outstanding results for the FAS and SEAS in 2015. This year, the FAS celebrates the accomplishments of 38 individual honorees and four teams.​ Congratulations, Marlon!

Postdoctoral researcher Doran Bennett appointed as CIFAR Postdoctoral Fellow

Posted by on Feb 26, 2016 in Uncategorized | Comments Off

Doran Bennet has been appointed as a postdoctoral fellow of The Canadian Institute for Advanced Research . He is part of the Bio-Inspired Solar Energy program. Doran will be working with a talented team of international researchers to gain inspiration from biology to develop renewable energy technologies.

Alán was appointed as a CIFAR Senior Fellow!

Posted by on Feb 26, 2016 in Uncategorized | Comments Off

Retroactive to July 2015, Alán has been made a senior fellow of The Canadian Institute for Advanced Research . He is part of the Bio-Inspired Solar Energy program. Alán Aspuru-Guzik will be working with a talented team of international researchers to gain inspiration from biology to develop renewable energy technologies.

The Theory of Variational Hybrid Quantum-Classical Algorithms

Posted by on Jan 8, 2016 in Uncategorized | Comments Off

Our paper entitled The Theory of Variational Hybrid Quantum-Classical Algorithms was just accepted for publication in the New Journal of Physics. Congratulations to Jarrod, Jonathan, and Ryan!

Stéphanie Wins Simons Postdoctoral Fellowship

Posted by on Dec 17, 2015 in Uncategorized | Comments Off

Stéphanie Valleau was just named a recipient of the Simons Collaboration on the Origins of Life 2016 Postdoctoral Fellowship. A big congratulations to Stéphanie!

The Role of Interparticle Interaction and Environmental Coupling in a Two-Particle Open Quantum System

Posted by on Nov 24, 2015 in Uncategorized | Comments Off

Our paper entitled The Role of Interparticle Interaction and Environmental Coupling in a Two-Particle Open Quantum System was just accepted for publication in Physical Chemistry Chemical Physics. Congratulations to David!

Compact Wavefunctions from Compressed Imaginary Time Evolution

Posted by on Nov 10, 2015 in Uncategorized | Comments Off

Our paper entitled Compact Wavefunctions from Compressed Imaginary Time Evolution was just accepted for publication in RSC Advances. Congratulations to Jarrod!

Adiabatic Quantum Optimization in Presence of Discrete Noise: Reducing the Problem Dimensionality

Posted by on Oct 29, 2015 in Uncategorized | Comments Off

Our paper entitled Adiabatic Quantum Optimization in Presence of Discrete Noise: Reducing the Problem Dimensionality was just accepted for publication in Physical Review A. Congratulations to Salvatore and Gian!

Analytical Nuclear Gradients for the Range-Separated Many-Body Dispersion Model of Noncovalent Interactions

Posted by on Oct 28, 2015 in Uncategorized | Comments Off

Our paper entitled Analytical Nuclear Gradients for the Range-Separated Many-Body Dispersion Model of Noncovalent Interactions was just accepted for publication in Chemical Science. Congratulations to Martin and Thomas!

Learning Molecular Fingerprints through Convolutional Networks on Graphs

Posted by on Sep 9, 2015 in Uncategorized | Comments Off

Our paper entitled Learning Molecular Fingerprints through Convolutional Networks on Graphs was just accepted to the 2015 Neural Information Processing Systems conference. Congratulations to Jorge, Rafa, and Tim, and to our collaborators in the group of Ryan Adams.

Tunneling Across SAMs Containing Oligophenyl Groups

Posted by on Sep 4, 2015 in Uncategorized | Comments Off

Our paper entitled Tunneling Across SAMs Containing Oligophenyl Groups was just accepted for publication in Angewandte Chemie International Edition. Congratulations to Dmitrij!

Alán Interviewed in Chemical & Engineering News

Posted by on Aug 24, 2015 in Uncategorized | Comments Off

Alán was just interviewed in Chemical & Engineering News about the many efforts in our group to search for new materials, including the Clean Energy Project and the discovery of new types of organic molecules for flow batteries and organic light-emitting diodes. Check out the interview here!

Steven Lopez Wins DOE Energy Efficiency and Renewable Energy Postdoctoral Research Award

Posted by on Aug 24, 2015 in Uncategorized | Comments Off

Steven Lopez just won the DOE Energy Efficiency and Renewable Energy (EERE) Postdoctoral Research Award, which provides a full postdoctoral stipend. A big congratulations to Steven!

Strongly Coupled Quantum Heat Machines

Posted by on Aug 19, 2015 in Uncategorized | Comments Off

Our paper entitled Strongly Coupled Quantum Heat Machines was just accepted for publication in the Journal of Physical Chemistry Letters. Congratulations to David!

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

Posted by on Jul 20, 2015 in Uncategorized | Comments Off

Our paper entitled Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery was just accepted in Advanced Functional Materials. Congratulations to Ed!

Boson Sampling for Molecular Vibronic Spectra

Posted by on Jul 20, 2015 in Uncategorized | Comments Off

Our paper entitled Boson Sampling for Molecular Vibronic Spectra was just accepted in Nature Photonics. Congratulations to Joon, Gian Giacomo, Borja, and Jarrod!

Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a

Posted by on Jul 10, 2015 in Uncategorized | Comments Off

Our paper entitled Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Protein was just accepted for publication in the Journal of Physical Chemistry B. Congratulations to Stéphanie!

Alán Named National Security Science and Engineering Faculty Fellow

Posted by on Jun 30, 2015 in Uncategorized | Comments Off

Alán was just named as one of seven National Security Science and Engineering Faculty Fellows (NSSEFF). The NSSEFF program awards grants to top researchers at American universities to perform basic research of strategic importance to the DoD. Alán was selected in the topic area of Quantum Algorithms for a proposal entitled “Practical and Scalable Quantum Simulators for Chemistry and Materials.” This award will provide substantial funding for the quantum information segment of the group. Check out the press release here.

Calculario Featured as New Harvard Tech Start-Up

Posted by on Jun 3, 2015 in Uncategorized | Comments Off

Calculario, a new spin-off from our group, is a materials discovery start-up company that leverages advances in quantum chemistry and machine learning to target advanced materials in a range of high-value markets. Check out an article featuring Calculario, entitled Accelerator Fund Launches Wave of Harvard Tech Start-Ups, right here. Congratulations to all of those involved in the launch of Calculario!

One of the Most Downloaded Articles in Chemical Science

Posted by on May 26, 2015 in Uncategorized | Comments Off

Our article entitled Computational Design of Molecules for an All-Quinone Redox Flow Battery was one of the twenty-five most downloaded articles in Chemical Science between January and March of this year. Check out the full list here. Congratulations to Süleyman and Changwon!

Designing the Materials for the Sustainable Age of Humanity

Posted by on May 22, 2015 in Uncategorized | Comments Off

How can computers design the best materials for a sustainable economy? Check out Alán’s new Benefunder profile to find out about our group’s efforts in this area, including the Clean Energy Project, the development of all-organic flow batteries for large-scale energy storage, and the development of organic light-emitting diodes.

Alán Interviewed in ACS Central Science

Posted by on May 22, 2015 in Uncategorized | Comments Off

Alán was just interviewed for the second issue of ACS Central Science, where he discusses quantum computing and the role of open access in science. Check out the interview here!

Quantum Process Tomography by 2D Fluorescence Spectroscopy

Posted by on Apr 29, 2015 in Uncategorized | Comments Off

Our paper entitled Quantum Process Tomography by 2D Fluorescence Spectroscopy was just accepted for publication in the Journal of Chemical Physics. Congratulations to Leonardo!

Alán Becomes Associate Editor of Chemical Science

Posted by on Apr 24, 2015 in Uncategorized | Comments Off

Alán was selected as an Associate Editor of Chemical Science. Check out the announcement here. Congratulations!

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs

Posted by on Apr 16, 2015 in Uncategorized | Comments Off

Our paper entitled Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs was just accepted for publication in the Journal of Chemical Theory and Computation. Congratulations to Mark!

Jennifer Wei Wins NSF Fellowship

Posted by on Mar 31, 2015 in Uncategorized | Comments Off

Jennifer Wei just obtained a National Science Foundation (NSF) Graduate Research Fellowship. The fellowship will support her during the next three years of her Ph.D. A big congratulations to Jennifer!

Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way

Posted by on Mar 25, 2015 in Uncategorized | Comments Off

Our paper entitled Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations just appeared in Volume 1, Issue 1 of ACS Central Science along with a “First Reactons” news piece entitled Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way. Finally, the paper was accompanied by an ACS press release entitled A Method to Simplify Pictures Makes Chemistry Calculations a Snap. In addition, a paper from Professor Eric Heller’s group entitled Raman Scattering in Carbon Nanosystems: Solving Polyacetylene also appeared in the same issue. Congratulations to all!

Nico Wins the 2015 NVIDIA Center of Excellence Achievement Award

Posted by on Mar 23, 2015 in Uncategorized | Comments Off

On behalf of our group and Harvard’s CUDA Center for Excellence, Nico has won the 2015 NVIDIA Center of Excellence Achievement Award at the GPU Technology Conference 2015 (GTC 2015). Check out the blog post about the award here. The award includes a newly announced DIGITS DevBox, a $15,000 specialized computer designed for deep learning on large datasets. A link to Nico’s talk can be found here. Check it out! Congratulations, Nico!

What is High Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Posted by on Mar 9, 2015 in Uncategorized | Comments Off

Our paper entitled What is High Throughput Virtual Screening? A Perspective from Organic Materials Discovery just appeared online in Annual Reviews of Materials Science. Check it out here. Congratulations to Ed, Changwon, Rafa, and Jorge!

Most Downloaded Article in Organic Electronics

Posted by on Feb 24, 2015 in Uncategorized | Comments Off

Our paper entitled Hydrogen-Bonded Diketopyrrolopyrrole (DPP) Pigments as Organic Semiconductors was the #1 most downloaded article in Organic Electronics over the past 3 months. Check out all the most downloaded articles here. Congratulations to Martin!

Nico Selected to Present at CUDA Achievement Session

Posted by on Feb 24, 2015 in Uncategorized | Comments Off

Nico’s abstract was selected as one of the top four to be presented as a talk during the CUDA Achievement Session at the GPU Technology Conference (GTC) held in San Jose this coming March. One of the four talks will be selected for the NVIDIA Center of Excellence Achievement Award. A big congratulations to Nico, and best of luck!

Fast Delocalization Leads to Robust Long-Range Excitonic Transfer in a Large Quantum Chlorosome Model

Posted by on Feb 19, 2015 in Uncategorized | Comments Off

Our paper entitled Fast Delocalization Leads to Robust Long-Range Excitonic Transfer in a Large Quantum Chlorosome Model was just accepted for publication in Nano Letters. Congratulations to Nico, Joon, Semion, and Taka!

Alán Becomes Associate Editor of Chemical Science

Posted by on Feb 16, 2015 in Uncategorized | Comments Off

I have become Associate Editor of Chemical Science, a flagship journal of the Royal Society of Chemistry. I will handle Theoretical and Computational Chemistry Papers.

I highly encourage you to send us your best theory work, both in applications of methods to study chemistry, but also equally important your best theoretical papers in methods and algorithms.

I believe that there has not been a good place for algorithms and methods papers in general high-impact journals in Chemistry and I hope to give them a home in Chemical Science.

Looking forward to receiving your excellent submissions,
Alán

A Sparse-Sampling Approach for the Fast Computation of Matrices: Application to Molecular Vibrations

Posted by on Feb 9, 2015 in Uncategorized | Comments Off

Our paper entitled A Sparse-Sampling Approach for the Fast Computation of Matrices: Application to Molecular Vibrations was just accepted for publication in ACS Central Science. Congratulations to Jacob and Xavier!

Bayesian Network Structure Learning Using Quantum Annealing

Posted by on Feb 9, 2015 in Uncategorized | Comments Off

Our paper entitled Bayesian Network Structure Learning Using Quantum Annealing was just published in the European Physical Journal Special Topics. Congratulations to Alejandro and Ryan!

Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited

Posted by on Feb 5, 2015 in Uncategorized | Comments Off

Our paper entitled Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited was just accepted for publication in the Journal of Chemical Theory and Computation. Congratulations to Kenta and Mark!

Energy 2030 Catch Up

Posted by on Feb 2, 2015 in Uncategorized | Comments Off

Alán was just featured as an Equinox Summit: Energy 2030 contributor. In particular, the group’s work on the metal-free organic-inorganic aqueous flow battery and the Clean Energy Project are both highlighted. Check it out here.

Alán Selected as the 2015 Isaiah Shavitt Lecturer at the Technion

Posted by on Feb 2, 2015 in Uncategorized | Comments Off

Alán is excited to become the 2015 Isaiah Shavitt Lecturer at the Technion in Israel this summer. He will be teaching about the intersection of quantum information and chemistry.

Chemical Science Cover

Posted by on Jan 19, 2015 in Uncategorized | Comments Off

Our paper entitled Computational Design of Molecules for an All-Quinone Redox Flow Battery was just featured on the cover of Chemical Science! It was also featured as an EDGE article. Congratulations to Süleyman and Changwon, who were co-authors on the paper, and to Lauren, who designed the cover art! Check out the cover below:

What is High Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Posted by on Jan 10, 2015 in Uncategorized | Comments Off

Our paper entitled What is High Throughput Virtual Screening? A Perspective from Organic Materials Discovery was just accepted in Annual Reviews of Materials Science. Congratulations to Ed, Changwon, Rafa, and Jorge!

On the Chemical Basis of Trotter-Suzuki Errors in Quantum Chemistry Simulation

Posted by on Jan 10, 2015 in Uncategorized | Comments Off

Our paper entitled On the Chemical Basis of Trotter-Suzuki Errors in Quantum Chemistry Simulation was just accepted for publication in Physical Review A. Congratulations to Ryan and Jarrod!

Flow Battery Paper Featured in Discover Magazine‘s Top 100 of 2014

Posted by on Dec 30, 2014 in Uncategorized | Comments Off

Our flow battery paper in Nature entitled A Metal-Free Organic–Inorganic Aqueous Flow Battery was just featured in Discover Magazine‘s Top 100 of 2014. Check out the feature, entitled Bio-Inspired Battery Could Help Green the Grid, right here. A big congratulations to Changwon, Süleyman, and Cooper, as well as to our collaborators in the Gordon and Aziz groups!

Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle

Posted by on Dec 22, 2014 in Uncategorized | Comments Off

Our paper entitled Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle was just accepted for publication in Scientific Reports. Congratulations to Dmitr{y|ij}! :-)

Alán Discusses Designing Theoretical Molecules in PNAS Podcast

Posted by on Dec 15, 2014 in Uncategorized | Comments Off

Check out the new PNAS podcast entitled Designing Theoretical Molecules, in which Alán discusses the use of supercomputing to explore chemical space and discover potentially useful molecules! Listen to it here!

Practical Witness for Electronic Coherences

Posted by on Dec 5, 2014 in Uncategorized | Comments Off

Our paper entitled Practical Witness for Electronic Coherences was just accepted for publication in the Journal of Chemical Physics. Congratulations to Jacob and Joel!

Clock Quantum Monte Carlo Technique: An Imaginary-Time Method for Real-Time Quantum Dynamics

Posted by on Dec 5, 2014 in Uncategorized | Comments Off

Our paper entitled Clock Quantum Monte Carlo Technique: An Imaginary-Time Method for Real-Time Quantum Dynamics was just accepted for publication in Physical Review A. Congratulations to Jarrod!

Metabolomics Paper Featured in Computational Chemistry Highlights

Posted by on Nov 26, 2014 in Uncategorized | Comments Off

Our paper entitled Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions was just featured in the Computational Chemistry Highlights blog. Congratulations to Adrian, Dmitrij, Ian, Ben, and Roberto! Check it out here.

Exploiting Locality in Quantum Computation for Quantum Chemistry

Posted by on Nov 26, 2014 in Uncategorized | Comments Off

Our paper entitled Exploiting Locality in Quantum Computation for Quantum Chemistry was just accepted for publication in the Journal of Physical Chemistry Letters. Congratulations to Jarrod, Ryan, and Peter!

Computational Design of Molecules for an All-Quinone Redox Flow Battery

Posted by on Nov 21, 2014 in Uncategorized | Comments Off

Our paper entitled Computational Design of Molecules for an All-Quinone Redox Flow Battery was just accepted for publication in Chemical Science. Congratulations to Süleyman and Changwon!

Unearthing New Materials with the Aid of Machine Learning

Posted by on Nov 2, 2014 in Uncategorized | Comments Off

Alán just presented at the ScienceWriters2014 conference on our group’s latest work on applying machine learning techniques to chemistry and materials discovery. The conference is run by the Council for the Advancement of Science Writing, and Alán’s presentation is described here. Check out the article! Congratulations to the many group members involved in this machine learning effort through various projects!

Linear-algebraic Bath Transformation for Simulating Complex Open Quantum Systems

Posted by on Oct 28, 2014 in Uncategorized | Comments Off

Our paper entitled Linear-algebraic Bath Transformation for Simulating Complex Open Quantum Systems was just accepted for publication in the New Journal of Physics. Congratulations to Joon, Sarah, Taka, and Man-Hong!

Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

Posted by on Oct 24, 2014 in Uncategorized | Comments Off

Our paper entitled Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions was just accepted for publication in Scientific Reports. Congratulations to Adrian, Dmitrij, Ian, Ben, and Roberto!

Feynman’s Clock for Open Quantum Systems

Posted by on Oct 24, 2014 in Uncategorized | Comments Off

Our paper entitled Feynman’s Clock for Open Quantum Systems was just accepted in the New Journal of Physics. Congratulations to David!

Topologically Protected Excitons in Porphyrin Thin Films, Take Three!

Posted by on Oct 7, 2014 in Uncategorized | Comments Off

Our paper entitled Topologically Protected Excitons in Porphyrin Thin Films was just featured in the Harvard Gazette! Check out the article here. Congratulations to Joel and Semion!

Quantum Nonlinear Optics with Polar J-aggregates in Microcavities

Posted by on Oct 7, 2014 in Uncategorized | Comments Off

Our paper entitled Quantum Nonlinear Optics with Polar J-aggregates in Microcavities was just accepted for publication in the Journal of Physical Chemistry Letters. Congratulations to Felipe, Borja, Leonardo, and Semion!

Strong Coupling Between the Chlorosome of Photosynthetic Bacteria and a Confined Optical Cavity Mode

Posted by on Sep 30, 2014 in Uncategorized | Comments Off

Our paper entitled Strong Coupling Between the Chlorosome of Photosynthetic Bacteria and a Confined Optical Cavity Mode was just accepted for publication in Nature Communications. Congratulations to Semion and our collaborators at Clark University!

Topologically Protected Excitons in Porphyrin Thin Films, Again!

Posted by on Sep 24, 2014 in Uncategorized | Comments Off

Our paper entitled Topologically Protected Excitons in Porphyrin Thin Films was just featured once again on the homepage of the US Department of Energy Office of Science. Check it out here! Congratulations to Joel and Semion!

Personalising Climate Change through Open Data and Apps

Posted by on Sep 22, 2014 in Uncategorized | Comments Off

Alán was just featured in an article in The Guardian entitled Personalising Climate Change through Open Data and Apps. Congratulations to Alán and the entire Clean Energy Project team whose work is featured in the article. Check out the article here!

A State-by-state Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and Tyrosinate Anion with the Simplified Sum-over-States Approach

Posted by on Sep 22, 2014 in Uncategorized | Comments Off

Our paper entitled A State-by-state Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and Tyrosinate Anion with the Simplified Sum-over-States Approach was just accepted for publication in the Journal of Physical Chemistry A. Congratulations to Semion and Dmitrij!

Topologically Protected Excitons in Porphyrin Thin Films

Posted by on Sep 22, 2014 in Uncategorized | Comments Off

Our paper entitled Topologically Protected Excitons in Porphyrin Thin Films was just featured in an MIT press release. Check out the press release here! Congratulations to Joel and Semion!

Adiabatic Quantum Simulation of Quantum Chemistry

Posted by on Sep 22, 2014 in Uncategorized | Comments Off

Our paper entitled Adiabatic Quantum Simulation of Quantum Chemistry was just accepted for publication in Scientific Reports. Congratulations to Ryan and Peter!

New Textbook on Ultrafast Spectroscopy

Posted by on Sep 10, 2014 in Uncategorized | Comments Off

Check out our new textbook on ultrafast spectroscopy entitled Ultrafast Spectroscopy: Quantum Information and Wavepackets! Congratulations to former group members Joel, Jacob, and Ivan!

Alán and Adrian Featured in the Colloquy

Posted by on Aug 26, 2014 in Uncategorized | Comments Off

Congratulations to Alán and Adrian, both of whom were featured in the latest edition of the Colloquy, the magazine which covers the Harvard Graduate School of Arts and Sciences. Alán was featured in an article about broad research efforts to harness energy from the sun, and Adrian was featured for his role in the Harvard Graduate Consortium on Energy and Environment. Check out the articles here. Congratulations to all!

Scalable High-Performance Algorithm for the Simulation of Exciton-Dynamics

Posted by on Aug 20, 2014 in Uncategorized | Comments Off

Our paper entitled Scalable High-Performance Algorithm for the Simulation of Exciton-Dynamics. Application to the Light Harvesting Complex II in the Presence of Resonant Vibrational Modes was just accepted for publication in the Journal of Chemical Theory and Computation. Congratulations to Christoph and Tobias!

IBM to Make Free Supercomputing Power Available to Sustainability Scientists

Posted by on Jul 31, 2014 in Uncategorized | Comments Off

The Clean Energy Project was just featured in an IBM press release which details how the computing power of the IBM World Community Grid will be made freely available to scientists studying climate change. Check out the press release here. Congratulations to the Clean Energy Project Team!

Topologically Protected Excitons in Porphyrin Thin Films

Posted by on Jul 31, 2014 in Uncategorized | Comments Off

Our paper entitled Topologically Protected Excitons in Porphyrin Thin Films was just accepted for publication in Nature Materials. Congratulations to Joel and Semion!

Solving Systems of Linear Equations on a Quantum Computer

Posted by on Jul 26, 2014 in Uncategorized | Comments Off

Our paper entitled Solving Systems of Linear Equations on a Quantum Computer was just accepted for publication in Scientific Reports. Congratulations to Ivan!

Computational Complexity of Time-Dependent Density Functional Theory

Posted by on Jul 14, 2014 in Uncategorized | Comments Off

Our paper entitled Computational Complexity of Time-Dependent Density Functional Theory was just accepted for publication in The New Journal of Physics. Congratulations to James, Man-Hong, David, and Sergio.

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

Posted by on Jun 24, 2014 in Uncategorized | Comments Off

The paper entitled Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package is soon to be published in Molecular Physics. Congratulations to our current and former group members whose work in Q-Chem is featured in this paper: Roberto, John, Leslie, and Mark.

A Stochastic Reorganizational Bath Model for Electronic Energy Transfer

Posted by on Jun 6, 2014 in Uncategorized | Comments Off

Our paper entitled A Stochastic Reorganizational Bath Model for Electronic Energy Transfer was just accepted for publication in the Journal of Chemical Physics. Congratulations to Taka and Joon!

A Variational Eigenvalue Solver on a Quantum Processor

Posted by on May 27, 2014 in Uncategorized | Comments Off

Our paper entitled A Variational Eigenvalue Solver on a Quantum Processor was just accepted for publication in Nature Communications. Major congratulations to Jarrod, Man-Hong, and Peter!

Graphene Analogue Carries Current

Posted by on May 15, 2014 in Uncategorized | Comments Off

Our paper entitled High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal-Organic Graphene Analogue was just highlighted in Nature. Check it out here! Congratulations to Martin, Süleyman, and our collaborators in the group of Mircea Dinca at MIT.

Chromatic Acclimation and Population Dynamics of Green Sulfur Bacteria Grown with Spectrally Tailored Light

Posted by on May 6, 2014 in Uncategorized | Comments Off

Our paper entitled Chromatic Acclimation and Population Dynamics of Green Sulfur Bacteria Grown with Spectrally Tailored Light was just accepted for publication in Scientific Reports. Congratulations to Semion and Joon!

Flow Battery Project Featured in News Section of Science

Posted by on May 5, 2014 in Uncategorized | Comments Off

Our work on developing a new organic flow battery was just featured in the news section of Science. Check it out here! Congratulations to Changwon, Süleyman, and Cooper, as well as the rest of the flow battery team, including our experimental collaborators in the groups of Roy Gordon and Michael Aziz.

Flow Battery Project Receives Multimillion Dollar Federal Funding

Posted by on May 5, 2014 in Uncategorized | Comments Off

Our collaborative project to develop a new organic flow battery has just been selected by the U.S. Department of Energy’s Advanced Research Projects Agency–Energy (ARPA-E) for a three-year, $3.75-million contract in federal funding. A major congratulations to Changwon, Süleyman, and Cooper, as well as the rest of the flow battery team, including our experimental collaborators in the groups of Roy Gordon and Michael Aziz. Check out the press release here.

High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal-Organic Graphene Analogue

Posted by on Apr 22, 2014 in Uncategorized | Comments Off

Our paper entitled High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal-Organic Graphene Analogue was just accepted for publication in the Journal of the American Chemical Society. Congratulations to Martin and Süleyman, as well as to our collaborators in the group of Mircea Dinca at MIT!

Coherent Exciton Dynamics in Supramolecular Light-Harvesting Nanotubes Revealed by Ultrafast Quantum Process Tomography

Posted by on Apr 11, 2014 in Uncategorized | Comments Off

Our paper entitled Coherent Exciton Dynamics in Supramolecular Light-Harvesting Nanotubes Revealed by Ultrafast Quantum Process Tomography was just accepted for publication in ACS Nano. Congratulations to Joel and to our collaborators at MIT!

Clean Energy Project Featured in IBM World Community Grid Video

Posted by on Apr 2, 2014 in Uncategorized | Comments Off

Alán was just featured on a video about the IBM World Community Grid, which powers the Harvard Clean Energy Project. Check out the video here! Congratulations to Alán and the entire Clean Energy Project team!

Alán Gives Talk About the Future of Energy at UNAM

Posted by on Mar 17, 2014 in Uncategorized | Comments Off

Alán was recently invited to give a talk at his alma mater, the National Autonomous University of Mexico (UNAM) in Mexico City. His talk was entitled The Artificial Lab: New Organic Solar Cells and Flow Batteries using Supercomputers. Alán was accompanied by his colleague, Professor Dan Nocera, who spoke about his work to develop an artificial leaf. The entire symposium, titled The Energy of the Future, was organized by Alán’s former undergraduate adviser at UNAM, Professor Carlos Amador-Bedolla. The talks proved extremely popular, with nearly 600 people overflowing two separate lecture halls. Click here for more details about the symposium (in Spanish!) as well as videos of the talks. Congratulations to Alán, Dan, and Carlos!

                 

Electromagnetic Study of the Chlorosome Antenna Complex of Chlorobium-Tepidum

Posted by on Mar 17, 2014 in Uncategorized | Comments Off

Our paper entitled Electromagnetic Study of the Chlorosome Antenna Complex of Chlorobium-Tepidum was just accepted for publication in ACS Nano. Congratulations to Stéphanie and Semion!

Jacob Featured as International Chemistry Olympiad US Peer Mentor

Posted by on Mar 6, 2014 in Uncategorized | Comments Off

Jacob was just featured in the Nucleus, the newsletter of the Northeastern Section of ACS, for his role as the Peer Mentor to the US International Chemistry Olympiad team. The article, entitled Chem Camp from the Other Side, describes his role working with the top 20 high-school chemistry students in the country at the Chemistry Study Camp held at the US Air Force Academy in Colorado Springs. Check out the article, beginning on page 2, here!

Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

Posted by on Mar 6, 2014 in Uncategorized | Comments Off

Our paper entitled Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications was just accepted for publication in Topics in Current Chemistry. Congratulations to Sule!

Farewell Christoph!

Posted by on Mar 6, 2014 in Uncategorized | Comments Off

Last week, we bid farewell to Christoph! He is heading to Berlin, and we wish him all the best of luck in his future endeavors! We will miss him in the group.

Chris Wilmer Gives Talk at GoogleX

Posted by on Feb 23, 2014 in Uncategorized | Comments Off

Chris Wilmer just gave a talk at an event hosted by GoogleX called “Solve-for-X” where he talked about metal organic frameworks (MOFs). He also had the chance to get a photo-op with Larry page! Check out the talk here.

Efficient Quantum Circuits for Diagonal Unitaries Without Ancillas

Posted by on Feb 23, 2014 in Uncategorized | Comments Off

Our paper entitled Efficient Quantum Circuits for Diagonal Unitaries Without Ancillas was just accepted for publication in the New Journal of Physics. Congratulations to Jon and Sarah!

Exploring Complex Chemical Reaction Networks with Rules of Organic and Quantum Chemistry

Posted by on Feb 8, 2014 in Uncategorized | Comments Off

Our paper entitled Exploring Complex Chemical Reaction Networks with Rules of Organic and Quantum Chemistry was just accepted for publication in the Journal of Chemical Theory and Computation. Congratulations to Dmitrij, Cooper, and Dmitry!

Demon-like Algorithmic Quantum Cooling Featured in Nature Photonics News and Views

Posted by on Feb 5, 2014 in Uncategorized | Comments Off

Our paper entitled Demon-like Algorithmic Quantum Cooling and its Realization with Quantum Optics in Nature Photonics was just featured in a News and Views article written by Seth Lloyd. Congratulations to Man-Hong and Sergio!