Chemical Science Blog

Chemical Science is delighted to announce the addition of another Associate Editor: Professor Alán Aspuru-Guzik of Harvard University, who is now handling submissions in the area of theoretical chemistry.

Biography
Professor Aspuru-Guzik joined Harvard University in 2006 and has been a full professor there since 2013 (the same year in which he received the ACS Early Career Award in Theoretical Chemistry). Prior to joining Harvard, Alán spent a couple of years as a postdoctoral researcher at the University of California, Berkeley, where he also completed his PhD in Physical Chemistry. He holds a BSc in Chemistry from the Universidad Nacional Autónoma de México.

Research
Alán leads the Aspuru-Guzik Research Group, a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology at Harvard University. The group’s research focuses on:

• The Clean Energy Project: a theory-driven search for the next generation of organic solar cell materials
• Excitonics: aiming to understand, control, and harness electronic excitations in nanoscale environments
• Quantum Simulation: developing digital and analogue quantum simulators for quantum chemistry, in order to enhance understanding of complicated electronic structures and molecules
• Open Quantum Systems and Quantum Algorithms: developing efficient quantum algorithms for quantum simulation of chemical systems, reaction dynamics, and state preparation, and developing methods by which these algorithms can be successfully carried out on quantum computers
• Electronic Structure Theory: developing methods to apply quantum chemical calculations to the description of new types of quantum processes

Alán is very interested in the design of novel materials for renewable energy in general. He recently had a breakthrough in screening for practical organic molecules for flow batteries. The theoretical aspects related to that work were published in Chemical Science as a cover article.

Chemical Science: Alan’s choice
We asked Alan to send us his pick of Chemical Science articles in the area of theoretical chemistry. His choices are listed below and you can read them by clicking on the links – all are free to access* until 24th May.

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity Anthony M. Reilly and Alexandre Tkatchenko  Chem. Sci., 2015, Advance Article DOI: 10.1039/C5SC00410A, Perspective Open Access
Novel metal–organic framework linkers for light harvesting applications Michael E. Foster, Jason D. Azoulay, Bryan M. Wong and Mark D. Allendorf  Chem. Sci., 2014, 5, 2081-2090 DOI: 10.1039/C4SC00333K, Edge Article
Polymethine dyes for all-optical switching applications: a quantum-chemical characterization of counter-ion and aggregation effects on the third-order nonlinear optical response Sukrit Mukhopadhyay, Chad Risko, Seth R. Marder and Jean-Luc Brédas  Chem. Sci., 2012,3, 3103-3112 DOI: 10.1039/C2SC20861J, Edge Article
Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks Benjamin J. Sikora, Christopher E. Wilmer, Michael L. Greenfield and Randall Q. Snurr  Chem. Sci., 2012, 3, 2217-2223 DOI: 10.1039/C2SC01097F, Edge Article From themed collection Physical Chemistry
Estimating chemical reactivity and cross-influence from collective chemical knowledge Siowling Soh, Yanhu Wei, Bartlomiej Kowalczyk, Chris M. Gothard, Bilge Baytekin, Nosheen Gothard and Bartosz A. Grzybowski  Chem. Sci., 2012, 3, 1497-1502 DOI: 10.1039/C2SC00011C, Edge Article

Alán is now accepting submissions to Chemical Science in the area of theoretical chemistry.  He is keen to emphasize that he is interested not only in exceptional applications of theoretical methods, but also in the top methods-development manuscripts. He is also very interested in articles that are at the interface of theoretical chemistry and other fields.

Submit your high-impact research to Alán’s Editorial Office.

*Access is free with a registered RSC account.

Chemical Science is delighted to announce that Professor James K. McCusker of Michigan State University has joined the journal as an Associate Editor. Jim is now handling submissions in the area of Physical Inorganic chemistry.

Biography
Jim McCusker was born in New Haven, Connecticut in 1965. After graduating from Bucknell University and University of Illinois at Urbana-Champaign, he joined the University of North Carolina as an NIH Postdoctoral Fellow, where he worked with Professor Thomas J. Meyer from 1992-94. Following this he took up a position as Assistant Professor of Chemistry at the University of California, Berkeley. In 2001 Jim moved his research group to Michigan State University, where he is currently Professor of Chemistry and Director of the Center of Research Excellence in Complex Materials (CORE-CM).

Research
The McCusker Group’s research revolves around the ultrafast excited-state dynamics of transition metal complexes – in particular as this relates to the development of solar energy conversion strategies – as well as the interplay between zero-field spin polarization and the physical and photophysical properties of molecular systems.

Jim on Chemical Science
We asked Jim to talk us through some of his favourite Chemical Science articles. He picked the following as his highlights:

Recent advances on ultrafast X-ray spectroscopy in the chemical sciences
L. X. Chen, X. Zhang and M. L. Shelby  
Chem. Sci., 2014, 5, 4136-4152, DOI: 10.1039/C4SC01333F, Minireview

Jim says, “This is a mini-review by Chen and co-workers. It’s a great example of one of the formats that Chem Sci has created that allows an expert in a certain area to present his/her perspective. In this case, Lin Chen, one of the world’s experts in the application of ultrafast x-ray science to chemical problems, does a great job in explaining the history of the methodology and what the information derived from these experiments can provide to chemists. In essence, Chen takes a fairly sophisticated physical chemistry/chemical physics technique and explains its relevance to the broader chemical community.”

Energy transfer mediated by asymmetric hydrogen-bonded interfaces
Elizabeth R. Young, Joel Rosenthal and Daniel G. Nocera  
Chem. Sci., 2012, 3, 455-459 , DOI: 10.1039/C1SC00596K, Edge Article

“A paper by our new Editor-in-Chief. This is a great example of how judicious use of molecular design can be used to illustrate and expand our understanding of fundamental chemical principals. In this case, the topic is proton-coupled electron transfer (PCET), a field that Nocera (along with my colleague at MSU, Robert Cukier) effectively defined and codified back in the 90s. This paper shows that the motion of protons in donor-acceptor systems can not only play a role in electron transfer (hence the term PCET), but can also be important in energy transfer. This effectively expands the scope of the PCET picture into a completely new realm of reactivity.”

Slow magnetization dynamics in a series of two-coordinate iron(II) complexes
Joseph M. Zadrozny, Mihail Atanasov, Aimee M. Bryan, Chun-Yi Lin, Brian D. Rekken, Philip P. Power, Frank Neese and Jeffrey R. Long  
Chem. Sci., 2013, 4, 125-138, DOI: 10.1039/C2SC20801F, Edge Article

“A paper by former Associate Editor Jeffrey Long, this represents a terrific confluence of synthesis, physical methods, and theory to demonstrate the applicability of an important physical concept in setting that would previously have been deemed unlikely at best. The present case deals with the rapidly developing area of single-molecule magnetism. Once thought to be relegated to large metal clusters, this paper shows how, by paying attention to the true underlying basis for the phenomenon, one can design molecules that exhibit the same effect in the simplest of coordination environments, namely a single-ion, two-coordinate complex.”

Vibrational coherence in the excited state dynamics of Cr(acac)₃: probing the reaction coordinate for ultrafast intersystem crossing
Joel N. Schrauben, Kevin L. Dillman, Warren F. Beck and James K. McCusker  
Chem. Sci., 2010, 1, 405-410, DOI: 10.1039/C0SC00262C, Edge Article

On choosing this Edge Article from an early issue of Chemical Science, Jim comments, “Okay, this is a bit self-serving in that it comes out of my group, but I’m actually quite proud of this paper. In chemistry we often talk about the “reaction coordinate” for a chemical process, be it a thermal reaction or a photo physical transformation, but what does that really mean? In this study, we were actually able to identify what this reaction coordinate is in the context of ultrafast excited-state dynamics. This paper was the first to document vibrational coherence associated with ligand-field electronic states. The underlying nature of the molecular motion responsible for this coherence was identified, and that information was used to synthetically modify the compound. The result was a > 10x modulation of the kinetics associated with the photo physics of this system, demonstrating for the first time that one could in fact use synthetic chemistry to effect significant changes in the photo-induced properties of molecules, even those occurring on sub-picosecond time scales.”

These articles are all free to access until 14^th May.

Jim is now accepting submissions to Chemical Science in the area of physical inorganic chemistry. Submit your high-impact research to his Editorial Office.