2020 MSDE Outstanding Early-Career Paper Award Winner: Heather Kulik

Photograph of Professor Heather Kulik

We are excited to announce Professor Heather Kulik (MIT, USA) as the winner of the Molecular Systems Design & Engineering (MSDE) 2020 Outstanding Early-Career Paper Award.

This is in recognition of Professor Kulik’s leadership of the paper:

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

This paper is free to read until 31 December 2021

Biography

Heather J. Kulik is an Associate Professor in Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from Cooper Union in 2004 and her Ph.D. in Materials Science and Engineering from MIT in 2009. She completed postdocs at Lawrence Livermore (2010) and Stanford (2010−2013), prior to returning to MIT as a faculty member in 2013 and receiving tenure in 2021. Her work has been recognized by a Burroughs Wellcome Fund Career Award at the Scientific Interface (2012-2017), Office of Naval Research Young Investigator Award (2018), DARPA Young Faculty Award (2018), AAAS Marion Milligan Mason Award (2019-2020), NSF CAREER Award (2019), the Industrial & Engineering Chemistry Research “Class of Influential Researchers”, the ACS COMP Division OpenEye Award for Outstanding Junior Faculty in Computational Chemistry, the JPCB Lectureship (ACS PHYS), the DARPA Director’s Fellowship (2020), and a Sloan Fellowship (2021).

From 01 July 2021, Professor Kulik will be Associate Professor with tenure at MIT.

 

Read more papers by the winner:

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins
Chem. Sci., 2021, 12, 1147-1162

Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation
React. Chem. Eng., 2019, 4, 298-315

 

MSDE Symposium 2021

We are also delighted that Professor Kulik will be speaking at the upcoming MSDE journal symposium Frontiers in Molecular Engineering, taking place on 17–18 June.

This virtual event is free for anyone to register.

Join us for this exciting two-day virtual symposium to discover how molecular engineering approaches are driving significant breakthroughs across a broad range of research disciplines and applications, with a particular focus on sustainable development goals.

Read more and register today!

Please join us in congratulating Professor Kulik; we hope you enjoy reading this paper!

 

About the award

The aim of the MSDE Outstanding Early-Career Paper Award is to recognise a researcher in the earlier stages of their research career for their leadership in reporting original research published in MSDE.

The journal Editorial Board award this prize annually, selecting the paper which they find to demonstrate the highest quality of research, as well as importance to the advancement of the field of molecular engineering, out of all qualifying papers published in the journal each year.

Previous winners:

  • 2018: Andrew Ferguson, University of Chicago, USA (link to paper)
  • 2019: Jodie Lutkenhaus, Texas A&M University, USA (link to paper)

Eligibility

In order to be eligible for this award, the candidate must:

  • Be listed as a corresponding author on the paper
  • Currently be an independent research leader
  • Have either a) received their PhD on or after 1st January of the year 12 years prior to the award year (2008 for prize year 2020) or b) spent no more than an equivalent amount of time in research when taking into account any career breaks.
  • Not be a previous winner of this award

Selection Process

In order to choose the winner of the 2020 MSDE Outstanding Early-Career Paper Award, a shortlist of articles that were published throughout the year were selected by the editorial office and then subsequently assessed by the journal’s Editorial Board members. The winner was selected based upon the significance, impact and quality of the research.

Prize

The winner of the MSDE Outstanding Early-Career Paper Award will receive an engraved plaque and a travel bursary of £500 to use towards a meeting (or meetings) of their choice.

 

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Introducing the MSDE Emerging Investigators Series

Since the first issue of Molecular Systems Design & Engineering (MSDE) in 2016, the journal has showcased two special issues dedicated to work carried out by researchers in the earlier stages of their research careers:

We hope the molecular engineering community has found these issues to be valuable, both in the high quality of the articles and in drawing attention to newer voices in the community. The journal editors and Editorial Board consider these issues in particular to have been highly successful.

In light of the ongoing disruption to research programmes worldwide, we have taken the opportunity to reassess the format of this initiative, and we are now excited to announce the launch of the MSDE Emerging Investigators Series.

What is changing?

In place of a dedicated journal issue, Emerging Investigators papers will be published throughout the year. We anticipate the following benefits to this change:

  • No fixed submission deadlines allowing more flexibility for authors
  • Continual exposure of exciting work from early-career members of the community
  • Greater emphasis and focus on individual authors and research groups

We hope for this to help address the immediate concern of disrupted research schedules, while also offering a better service to our authors and readers well into the future.

What is not changing?

While we will no longer dedicate a specific journal issue to our Emerging Investigators, all other aspects of this initiative will remain the same. This includes:

  • Eligibility criteria (see below)
  • A dedicated web page for published articles alongside our other collections
  • Rigour and speed in peer review
  • An overall objective to showcase the full diversity of cutting-edge research carried out by newer voices in the molecular engineering community worldwide.

The MSDE Emerging Investigators Series will also remain an invitation-only initiative, with nominations curated by our Editorial and Advisory Board members. We will however consider additional applications and nominations on their own merit.

What happens now?

The MSDE Editorial Office will contact nominated Emerging Investigators throughout the year.

Regarding eligibility, contributors must:

  • Publish research within the journal scope
  • Currently be an independent research leader
  • Have not been featured as an Emerging Investigator in a previous MSDE Emerging Investigators issue or series article.
  • Have either a) received their PhD no earlier than 01 January of the year 12 years prior to the year of submission, or b) have no more than 12 years of post-PhD research experience on 01 January in the year of submission when taking into account any career breaks.

(For example: for submission in 2021 an eligible contributor must have either a) a PhD awarded on or after 01 January 2009, or b) no more than 12 years of post-PhD research experience by 01 January 2021)

Authors previously featured as MSDE Emerging Investigators may with no restriction be co-authors on subsequent papers in the MSDE Emerging Investigators Series, but they may not be the sole eligible corresponding author, and will not be featured as Emerging Investigators more than once.

Contributors will be required to confirm their eligibility by sending their CV to the journal editors.

Footnote on the MSDE Outstanding Early-Career Paper Award

You may note that the eligibility criteria for the MSDE Emerging Investigators Series are the same as for the annual journal Outstanding Early-Career Paper Award.

Read more about the 2019 winner Prof. Jodie Lutkenhaus

All papers published as part of the MSDE Emerging Investigators Series will automatically be considered for this award, unless the featured author is a previous winner of this award.

Subsequent papers published in the journal by previously-featured Emerging Investigators will still qualify for consideration for the Outstanding Early-Career Paper Award if they meet the Award criteria, unless the featured author is a previous winner of this award. Their subsequent papers will however not be eligible for inclusion in the Emerging Investigators Series. For authors in this situation we repeat the following guidance:

To have your paper considered for the annual MSDE Outstanding Early-Career Paper Award, indicate when prompted upon submission of your revised manuscript if a corresponding author of the paper fulfils these criteria. Multiple eligible authors of a winning paper will share the prize fund equally. You can contact the editors at molecularengineering-rsc@rsc.org if you have any queries.

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2019 MSDE Outstanding Early-Career Paper Award Winner: Jodie Lutkenhaus

It is our great pleasure to announce Professor Jodie Lutkenhaus (Texas A&M University, USA, and member of the MSDE Advisory Board) as the winner of the 2019 Molecular Systems Design & Engineering (MSDE) Outstanding Early-Career Paper Award.

This is in recognition of her leadership of the paper:

Design of multifunctional supercapacitor electrodes using an informatics approach
by Anish G. Patel, Luke Johnson, Raymundo Arroyave and Jodie L. Lutkenhaus
Mol. Syst. Des. Eng., 2019, 4, 654-663
DOI: 10.1039/C8ME00060C

Part of the MSDE themed collection of papers on Soft Materials Nanoarchitectonics

This paper is free to access until 31 December 2020.

Please join us in congratulating Professor Lutkenhaus!

You can read more about this research project on the Texas A&M University website.

 

About the winnerJodie Lutkenhaus

Jodie L. Lutkenhaus is the Axalta Coating Systems Chair and Professor in the Artie McFerrin Department of Chemical Engineering at Texas A&M University. Lutkenhaus received her B.S. in 2002 from the University of Texas at Austin and her Ph.D. in 2007 from Massachusetts Institute of Technology. Lutkenhaus then studied as a post-doctoral researcher at The University of Massachusetts Amherst. Current research areas include polyelectrolyte complexes, redox-active polymers, sensors and energy storage. She has been recognized as a World Economic Forum Young Scientist and a Kavli Fellow. Lutkenhaus is the Deputy Editor of ACS Applied Polymer Materials and a member of the Board on Chemical Science and Technology of the U.S. National Academies.

 

An interview with Professor Lutkenhaus

Can you briefly summarise this paper?

This paper examines the selection and the design of supercapacitor electrodes for application in structural energy and power. The goal is to design supercapacitors that are both electrochemically superior and mechanically robust. The challenge is that these two properties are often at odds with each other and the route to maximizing both is not immediately clear. Therefore, informatics was employed to tease out which composition would provide the best combination of these properties specific to electrodes containing reduced graphene oxide, aramid nanofibers and carbon nanotubes. From there, we were able to understand why these materials interplay among each other in terms of energy storage and mechanical properties.Paper abstract

This project was a new experience for me because it was a first result of our participation in our university’s NSF-sponsored Data-Enabled Discovery and Design of Energy Materials program, which blends the concepts of materials with data science. As a result, we teamed up with Professor Raymundo Arroyave to apply data science to an AFOSR-sponsored project out of our lab. I think it is a great example of what results when scientists and researchers step outside of their comfort zone.

What aspect of your work are you most excited about at the moment?

In the structural energy and power area, I am most excited about transitioning what we’ve learned regarding capacitors into the batteries space. I anticipate that structural batteries will be an important part of future electric vehicles, aircraft and spacecraft in which mass and volume are at a premium.

Where do you see the field of materials informatics in five years?

I have been very excited about the emergence of materials informatics applied to soft matter, which at one point seemed like an impossible feat. Polymers are difficult to describe in the informatics-space because their structure and properties depend on processing history, because a single polymer identity can range from being amorphous to crystalline and because of the possibility of entanglements. Recent work on polymer materials informatics in the last two years has paved the path forward and I am eager to adopt this concept for my own lab’s experimental efforts.

How do you feel about Molecular Systems Design & Engineering as a place to publish research on this topic?

Molecular Systems Design & Engineering is a great venue for materials informatics and design research because the editors and the reviewers understand and appreciate this emerging field. In other venues, it can be harder to publish because the cross-disciplinary effort may not be holistically considered. I also appreciate that Molecular Systems Design & Engineering is building and defining this emerging community through its engagement with researchers.

How do you like to spend your time when not doing research?

To unwind, I like to play board games and video games with our two kids. I am also a big music nerd, so I like to continually follow what is new and coming out. With our “new normal” due to COVID-19, I have especially enjoyed all of the time our family has together.

Can you share one piece of career-related advice or wisdom for those beginning their research career?

I encourage early career researchers to become actively engaged in a few select organizations within their research communities. This will promote organic networking, while getting your name out into the world. I think it is also healthy to become involved with organizations outside of your home organization so that you can round-out your support network. For me, I became involved in the American Chemical Society Polymer Materials: Science & Engineering Division and the American Institute of Chemical Engineers Materials Science & Engineering Division, and I have found it to be very rewarding.

 

About the award

The aim of the MSDE Outstanding Early-Career Paper Award is to recognise a researcher in the earlier stages of their research career for their leadership in reporting original research published in MSDE.

The journal Editorial Board award this prize annually, selecting the paper which they find to demonstrate the highest quality of research, as well as importance to the advancement of the field of molecular engineering, out of all qualifying papers published in the journal each year.

Previous winners:

  • 2018: Andrew Ferguson, University of Chicago, USA (link to paper)

Eligibility

In order to be eligible for this award, the candidate must:

  • Be listed as a corresponding author on the paper
  • Currently be an independent research leader
  • Have either a) received their PhD on or after 1st January of the year 12 years prior to the award year (2007 for prize year 2019) or b) spent no more than an equivalent amount of time in research when taking into account any career breaks.
  • Not be a previous winner of this award

Selection Process

In order to choose the winner of the 2019 MSDE Outstanding Early-Career Paper Award, a shortlist of articles that were published throughout the year were selected by the editorial office and then subsequently assessed by the journal’s Editorial Board members. The winner was selected based upon the significance, impact and quality of the research.

Prize

The winner of the MSDE Outstanding Early-Career Paper Award will receive an engraved plaque and a travel bursary of £500 to use towards a meeting (or meetings) of their choice.

To have your paper considered for the 2020 MSDE Outstanding Early-Career Paper Award, indicate when prompted upon submission of your revised manuscript if a corresponding author of the paper fulfils these criteria. Multiple eligible authors of a winning paper will share the prize fund equally. You can contact the editors at molecularengineering-rsc@rsc.org if you have any queries.

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Outstanding Reviewers for Molecular Systems Design & Engineering in 2019

We would like to highlight the Outstanding Reviewers for Molecular Systems Design & Engineering in 2019, as selected by the editorial team, for their significant contribution to the journal. The reviewers have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

We would like to say a big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Dr Handan Acar, University of Oklahoma, ORCID: 0000-0001-8708-9279

Dr Suzanne Balko, Leibniz Institut fuer Polymerforschung Dresden, ORCID: 0000-0002-9713-3349

Dr Sanjib Banerjee, Indian Institute of Technology Bhilai, ORCID: 0000-0003-4841-4408

Dr Daniel Carvajal, Northwestern University Materials Science and Engineering

Dr Sijia Dong, Argonne National Laboratory, ORCID: 0000-0001-8182-6522

Dr Woosun Jang, Fritz-Haber-Institut der Max-Planck-Gesellschaft, ORCID: 0000-0003-1274-1714

Prof. Jodie Lutkenhaus, Texas A&M University, ORCID: 0000-0002-2613-6016

Dr Avik Samanta, University of Freiburg, ORCID: 0000-0001-5279-834X

Dr Bas Van Ravensteijn, University of Technology Eindhoven, ORCID: 0000-0001-9024-3927

Prof. Jing Zhang, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, ORCID: 0000-0001-8299-2573

We would also like to thank the Molecular Systems Design & Engineering board and the MolecEng community for their continued support of the journal, as authors, reviewers and readers.

 

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé.  You can find more details in our author and reviewer resource centre.

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2018 MSDE Hot Articles

This collection of articles highlights the hottest articles published in MSDE in 2018 as selected by the editors. Congratulations to all the authors whose outstanding articles are featured, and we hope you enjoy reading them:

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehtaf and Logan Ward
Mol. Syst. Des. Eng., 2018, 5
DOI: 10.1039/C8ME00012C

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00107J

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcika and Alastair J. Florence
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00096K

A solution-processable dissymmetric porous organic cage
A. G. Slater, M. A. Little, M. E. Briggs, K. E. Jelfs and A. I. Cooper
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00090A

Li- and Mn-rich layered oxide cathode materials for lithium-ion batteries: a review from fundamentals to research progress and applications
Hongge Pan, Shiming Zhang, Jian Chen, Mingxia Gao, Yongfeng Liu, Tiejun Zhu and Yinzhu Jiang
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C8ME00025E

Molecular engineering of perovskite photodetectors: recent advances in materials and devices
Fang Yao, Pengbin Gui, Qi Zhang and Qianqian Lin
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C8ME00022K

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
Aseem Chawla, Rui Li, Rishabh Jain, R. John Clark, James G. Sutjianto, Jeremy C. Palmer and Jeffrey D. Rimer
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00097A

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C8ME00017D

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Top 10 most-read MSDE articles – Q1 2019

This month sees the following articles from the last 12 months in MSDE that are in the top ten most read during January–March 2019:

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcik and Alastair J. Florence
Mol. Syst. Des. Eng., 2018,3, 518-549
DOI10.1039/C7ME00096K

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehta and Logan Ward
Mol. Syst. Des. Eng., 2018,3, 819-825
DOI10.1039/C8ME00012C

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018,3, 442-452
DOI10.1039/C7ME00107J

Li- and Mn-rich layered oxide cathode materials for lithium-ion batteries: a review from fundamentals to research progress and applications
Hongge Pan, Shiming Zhang, Jian Chen, Mingxia Gao, Yongfeng Liu, Tiejun Zhu and Yinzhu Jiang
Mol. Syst. Des. Eng., 2018,3, 748-803
DOI10.1039/C8ME00025E

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworksBenjamin J. Bucior, N. Scott Bobbitt, Timur Islamoglu, Subhadip Goswami, Arun Gopalan, Taner Yildirim, Omar K. Farha, Neda Bagheri and Randall Q. Snurr
Mol. Syst. Des. Eng., 2019,4, 162-174
DOI10.1039/C8ME00050F

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018,3, 609-618
DOI10.1039/C8ME00017D

Cellulose nanocrystals in nanoarchitectonics – towards photonic functional materials

Stable and efficient generation of poly(β-amino ester)s for RNAi delivery

Molecular engineering of perovskite photodetectors: recent advances in materials and devices

Electric field induced rotation of halogenated organic linkers in isoreticular metal–organic frameworks for nanofluidic applications

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Outstanding Reviewers for MSDE in 2018

Outstanding Reviewers for MSDE in 2018

We would like to highlight the Outstanding Reviewers for MSDE in 2018, as selected by the editorial team, for their significant contribution to the journal. The reviewers have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

We would like to say a big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Professor Antonio Cammarata, Czech Technical University in Prague ORCiD: 0000-0002-5691-0682

Dr Stacy Copp, Los Alamos National Laboratory ORCiD: 0000-0002-1788-1778

Dr Peiyuan Gao, Pacific Northwest National Laboratory

Professor Heather Kulik, Massachusetts Institute of Technology ORCiD: 0000-0001-9342-0191

Professor Tim Mueller, Johns Hopkins University ORCiD: 0000-0001-8284-7747

Professor Rochus Schmid, Ruhr-Universitat Bochum ORCiD: 0000-0002-1933-3644

Professor Paweł Szabelski, Maria Curie-Skłodowska  ORCiD: 0000-0002-3543-9430

Professor Thijs Vlugt, Delft University of Technology ORCiD: 0000-0003-3059-8712

Dr Huacheng Zhang, Xi’an Jiaotong University ORCiD: 0000-0002-1716-5763

Professor Yuanyuan Zhou, Brown University ORCiD: 0000-0002-8792-2213

We would also like to thank the MSDE board and the molecular engineering community for their continued support of the journal, as authors, reviewers and readers.

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé.  You can find more details in our author and reviewer resource centre

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Top 10 most-read MSDE articles – Q4 2018

The following MSDE articles are in the top ten most read from October – December 2018.

Why not take a look and blog your thoughts and comments below.

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018,3, 442-452
DOI: 10.1039/C7ME00107J

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcik and Alastair J. Florence
Mol. Syst. Des. Eng., 2018,3, 518-549
DOI: 10.1039/C7ME00096K

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehta and Logan Ward
Mol. Syst. Des. Eng., 2018,3, 819-825
DOI: 10.2C1039/C8ME0001

Perovskite based optoelectronics: molecular design perspectives – a themed collection
Nakita K. Noel and Henry J. Snaith
Mol. Syst. Des. Eng., 2018,3, 700-701
DOI: 10.1039/C8ME90021C

A solution-processable dissymmetric porous organic cage
A. G. Slater, M. A. Little, M. E. Briggs, K. E. Jelfs and A. I. Cooper
Mol. Syst. Des. Eng., 2018,3, 223-227
DOI: 10.1039/C7ME00090A

Thermodynamic and first-principles biomolecular simulations applied to synthetic biology: promoter and aptamer designs
Kristin V. Presnell and Hal S. Alper
Mol. Syst. Des. Eng., 2018,3, 19-37
DOI: 10.1039/C7ME00083A

Molecular engineering of perovskite photodetectors: recent advances in materials and devices
Fang Yao, Pengbin Gui, Qi Zhang and Qianqian Lin
Mol. Syst. Des. Eng., 2018,3, 702-716
DOI: 10.1039/C8ME00022K

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018,3, 609-618
DOI: 10.1039/C8ME00017D

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
Aseem Chawla, Rui Li, Rishabh Jain, R. John Clark, James G. Sutjianto, Jeremy C. Palmer and Jeffrey D. Rimer
Mol. Syst. Des. Eng., 2018,3, 159-170
DOI: 10.1039/C7ME00097A

Machine learning and data science in materials design: a themed collection
Andrew Ferguson and Johannes Hachmann
Mol. Syst. Des. Eng., 2018,3, 429-430
DOI: 10.1039/C8ME90007H

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Top 10 most read MSDE articles – Q3 2018

This month sees the following articles in MSDE from the last 12 months that are in the top ten most read during July – September 2018.

Why not take a look at the articles today and blog your thoughts and comments below.

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018,3, 442-452
DOI: 10.1039/C7ME00107J

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations

A solution-processable dissymmetric porous organic cage

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics

Modulating the catalytic activity of enzyme-like nanoparticles through their surface functionalization

Anti-viral RNAi nanoparticles protect shrimp against white spot disease

Mol. Syst. Des. Eng., 2018,3, 38-48
DOI10.1039/C7ME00092H

Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions

Mol. Syst. Des. Eng., 2018,3, 253-263
DOI10.1039/C7ME00094D

pH responsive glycopolymer nanoparticles for targeted delivery of anti-cancer drugs

Beyond native block copolymer morphologies

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Frontiers of Molecular Engineering: A First-of-its-Kind Conference

Reposted from RSC Americas Blog, words by Marika Wieliczko.

CHICAGO, IL – SEPTEMBER 27: The University of Chicago Institute for Molecular Engineering in partnership with the National Science Foundation, The Institution of Chemical Engineers and Molecular Systems Design & Engineering hosted “Frontiers of Molecular Engineering” at the University of Chicago in Chicago, Illinois. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago.

Beyond publishing high-quality journals, The Royal Society of Chemistry aims to bring together communities of researchers from all stages of their careers and from around the world for active exchange of ideas. The inaugural Frontiers of Molecular Engineering Symposium was organized by members of the Molecular Systems Design & Engineering (MSDE) team and hosted by the Institute for Molecular Engineering (IME) at the University of Chicago. This first-of-its-kind symposium brought together world leaders in the emerging field of molecular engineering to share their latest work and to discuss key challenges to innovation.

Developing a diverse, interdisciplinary community

Left to right: Laura Fisher, Andy Ferguson, Luke Connal, Marcus Müller, Patrick Stayton, Neil Hammond, and Kristi Kiick. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago

As a joint venture between the Royal Society of Chemistry and the Institution of Chemical Engineers (IChemE), MSDE is a truly interdisciplinary, first-of-its kind journal, crossing the boundary between chemistry and chemical engineering. Dr. Neil Hammond, Executive Editor, and Dr. Laura Fisher, Deputy Editor of MSDE, work with the Editorial Board to develop the journal and the community that it caters to – spanning experimental, theoretical, and computational research in physics, biology, chemistry, engineering, and materials science, with the international Editorial Board reflecting the diversity of the field. Over the course of the two-day event, 25 researchers convened to discuss their discoveries and the future of molecular engineering with 120 attendees that included researchers from all levels, from graduate students to experienced research scientists. Speakers came from institutions across the globe, including the University of Chicago, Argonne National Laboratory, Stanford University, Massachusetts Institute of Technology, University of California at Berkeley, Australian National University, Imperial College London, and Collège de France.  Along with Laura and Neil, almost all of the Editorial Board members attended and contributed to the success of the symposium, including Juan de Pablo, Claire Adjiman, Luke Connal, Andrew de Mello, Andrew Ferguson, Samson Jenekhe, Kristi Kiick and Patrick Stayton.


“Advances in our ability to manipulate molecules have led to the concept of using molecular principles to engineer solutions to societal problems.”


The Chair of the Editorial Board, Juan de Pablo, Liew Family Professor in Molecular Engineering at IME and vice president of national laboratories at UChicago, opened the symposium, noting that advances in the ability to manipulate molecules “has led to the concept of using molecular principles to engineer solutions to societal challenges.” The conference included a panel discussion focused on how molecular engineering is taught and researched at three of the key molecular engineering institutes: Board Members Claire Adjiman, Professor of Chemical Engineering and co-Director of the Institute for Molecular Science and Engineering at Imperial College London, and Patrick Stayton, Bioengineering Distinguished Term Professor and Director of the Molecular Engineering and Sciences Institute at the University of Washington, joined Matthew Tirrell, dean and founding Pritzker director of the IME for the panel discussion on the past, present, and future of molecular engineering.

Left to right: Editorial Board Chair Juan de Pablo and Board Members Patrick Stayton and Claire Adjiman join IME Director Matthew Tirrell for a panel discussion at the Frontiers of Molecular Engineering Symposium on September 27 2018. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago

Cutting-edge research

Poornima Padmanabhan is an Assistant Professor of Chemical Engineering at the Rochester Institute of Technology, and her paper on gravitational collapse of colloidal gels was featured on the cover of Soft Matter earlier this year. Emphasizing the interdisciplinarity of the emerging molecular engineering field, she said she attended the event to “learn about the cutting-edge science and get new ideas for my research.” Frontiers of Molecular Engineering initiated in-depth discussions of critical issues that intersect with this new field of scientific study. Presentations focused primarily on fundamental materials science, with an emphasis on global challenges in health care and the environment.

On the health care side, Sarah Heilshorn of Stanford, who also serves on the Editorial Board of Biomaterials Science, covered new developments in stem cell transplantation. John Rogers of Northwestern University discussed bio-resorbable implants and the development of water-soluble transient electronics. Jeffrey Hubbell, Eugene Bell Professor of Tissue Engineering at IME, studies cancer immunotherapy, or ways to use the body’s immune system to find and fight cancer, and highlighted innovations in drug delivery systems for tumor suppression. Specifically, he discussed whether targeted therapies injected into the bloodstream could be as effective as treatments injected into tumors, with fewer adverse effects. Hubbell remarked, “We found that if we use targeted drugs, we have just as much efficacy, with less toxicity.” MSDE Editorial Board Member Pat Stayton discussed his group’s work on molecular engineering of macromolecular therapeutics.

Invited speakers Sarah Heilshorn, Jeffrey Hubell, John Rogers, Seth Darling, Patrick Stayton, and Chong Liu. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago.

Presentations on the environment included the work of Argonne National Laboratory’s Seth Darling on water technologies with functionalities ranging from energy transduction to pollution mitigation. Chong Liu, Assistant Professor at IME, also presented her research on water, which focuses on materials for electrochemical resource mining; this work is applicable to, for example, uranium extraction from seawater or heavy metals recovery from wastewater. During the “Molecular Engineering for Energy Research” session, Chaired by Boeing-Martin Professor of Chemical Engineering and Professor of Chemistry at the University of Washington and MSDE Editorial Board Member Samson Jenekhe, Christine Luscombe discussed her research on conducting polymers for wearable electronics. Christine, who is the Campbell Career Development Endowed Professor in the Department of Materials Science and Engineering and part of the Clean Energy Institute at the University of Washington, explained her work on how to design and build organic electronics that can be stretched while retaining the optical properties for energy capture solutions.

During the session on “Molecular Engineering of Soft Biological Assemblies,” Lawrence Livermore National Laboratory’s Chris Spadaccini spoke on additive manufacturing. Chinedum Osuji, who recently moved from Yale University to become Eduardo D. Glandt Presidential Professor in Chemical and Biomolecular Engineering at the University of Pennsylvania, presented self-assembled polymers and molecular materials with bespoke textures. MSDE Board Member Luke Connal from Australian National University presented his research using enzymes as the inspiration for designing and engineering catalysts.

Poster session and prizes

Conference programming also featured a poster session with work from more than 40 researchers from across the globe; held in the modern and spacious atrium of the IME, the poster session was an opportunity for attendees to showcase and discuss their research with one another and get to know their peers and seek advice from leading experts. From the myriad engaging discussions, attendees learned from one another and surely to come are many future collaborations and continued friendships. Vivek Sharma, an Assistant Professor of Chemical Engineering at the University of Illinois at Chicago, is interested in soft matter interfaces and rheology, the connection between the macroscopic behavior & applications and the physicochemical properties of the underlying molecular/macromolecular species. He was drawn to the meeting by the opportunity to attend cutting-edge research presentations by leading researchers while simultaneously witnessing how the molecular systems engineering approach is already impacting diverse scientific disciplines and quests.

Vivek Sharma discusses his research in soft matter and rheology with Chinedum Osuji during the poster session at the Frontiers of Molecular Engineering Symposium at the Institute for Molecular Engineering on September 27, 2018. (Photo credit: Anne Ryan) © Institute for Molecular Engineering at the University of Chicago.

Cecilia Leal discusses her research on microfluidic synthesis of cubosomes and cuboplexes with Sarah Heilshorn at the Frontiers of Molecular Engineering Symposium on September 27 2018. (Photo credit: Anne Ryan) © Institute for Molecular Engineering at the University of Chicago

Cecilia Leal is an Assistant Professor of Materials Science at the University of Illinois at Urbana-Champaign, studying cubosomes. She presented her research on microfluidic synthesis of cubosomes and cuboplexes, loaded with nucleic acid. She said the best part of the meeting was that there were plenty of opportunities to chat with colleagues and friends.


“The best part of the meeting was that there were plenty of opportunities to chat with colleagues and friends.”


On day two, three students each were recognized for their outstanding posters and received a $100 cash prize from MSDE . Ashley Guo, a fourth-year student at IME, was honored for her poster, “Understanding nucleosome dynamics using diffusion maps.” James Crawford from the Colorado School of Mines was recognized for his outstanding poster on “Deoxygenation of Unsaturated Linoleic Acid to Heptadecane over Zeolite Supported Pt/ZIF-67 Catalysts” and Hao Yanfrom Stanford University received a prize for his poster “Diamond meets molecules: Scientific opportunities with diamondoids.”

Highlights from the poster session and reception held in the atrium of the IME during the Frontiers of Molecular Engineering symposium on September 27 2018. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago

The Emerging Investigator Award

Prof. Juan de Pablo (at right) presented the first MSDE Emerging Investigator Award to Prof. Andrew Ferguson. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago

The second day also included the presentation of MSDE’s inaugural prize for best emerging investigator paper to Andrew Ferguson, Associate Professor of Molecular Engineering at IME. Ferguson was honored for his paper “Rational design of patchy colloids via landscape engineering.” The paper was part of athemed issue, which features work that showcases molecular engineering approaches from leading scientists in the earlier stages of their independent research careers. The 2018 Molecular Systems Design & Engineering Emerging Investigators were individually nominated by members of the journal Editorial and Advisory Boards in recognition of their potential to influence future directions in the field. The Board has been so impressed with Andrew that he was asked to join them, and is now one of the newest Editorial Board Members of MSDE.

Recognizing an emerging field

Matthew Tirrell, dean and founding Pritzker director of IME, said, “This conference demonstrates how the Institute for Molecular Engineering and the University of Chicago have become the epicenter of the emerging field of molecular engineering. This is where world-class researchers from across disciplines come to discuss advancements and promising research in the field.”

Matthew Tirrell, Director of the IME. (Photo credit: Randy Belice for the University of Chicago.) © Institute for Molecular Engineering at the University of Chicago.

Ryan Shafranek, a fourth-year chemistry PhD student from the University of Washington in attendance, summed up the symposium this way: “It was an informative and promising conference for the growing community surrounding molecular-level design.”


“This is where world-class researchers from across disciplines come to discuss advancements and promising research in the field.”


Frontiers of Molecular Engineering was co-organized by the Royal Society of Chemistry and the Institute for Molecular Engineering at the University of Chicago sponsored by Molecular Systems Design & Engineering, the Institution of Chemical Engineers, and the National Science Foundation. This article has been enhanced with adapted content from an original report, courtesy of theInstitute for Molecular Engineering at the University of Chicago.

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