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Current Group News

June 10, 2016: Joshua Borycz successfully defended his thesis, "Computationally Driven Characterization of Magnetism, Adsorption, and Reactivity in Metal-Organic Frameworks." Congratulations, Dr. Borycz!

June, 2016: Laura Gagliardi is now a fellow of the Royal Society of Chemistry through its "Leaders in the Field" program. Fellows in this program are outstanding individuals in the chemical science community.

June, 2016: Welcome to Hakan Demir and Bo Yang, two new postdocs in the Gagliardi Group. Hakan is co-advised by Laura Gagliardi and Chris Cramer; Bo is co-advised by Laura Gagliardi and Don Truhlar.

May 17, 2016: A theoretical study was recently performed by Gagliardi Group postdoc and Inorganometallic Catalyst Design Center (ICDC) scientific coordinator Varinia Bernales, within a collaboration of the members of the ICDC, on the NU-1000 metal-organic framework (MOF). This study resulted in a major achievement - the discovery that the adsorption processes of glucose and cellobiose on the NU-1000 MOF occur at the hydrophobic sites. Until now, only enzymes have demonstrated the ability to selectively bond the β-linked dimer of glucose (cellobiose), while completely rejecting the bonding of glucose itself. Great work, Varinia! Read more.

May 9, 2016: Laura Gagliardi is the recipient of the 2016 Bourke Award from the Royal Society of Chemistry, honored for her contributions to quantum chemistry. This award honors the top scientists in their fields for the originality of their research, the impact of their research, quality of their publications, patents or software, innovation, professional standing, and collaborations and teamwork. Congratulations, Laura! Read more.

May, 2016: A collaborative team of researchers that includes Laura Gagliardi, along with Eray Aydil and Chris Leighton from the Department of Chemical Engineering & Materials Science (CEMS), have received a research grant to explore pyrite iron disulfide as a low-cost solution for renewable electricity. This team was one of four at the University of Minnesota to receive a $717,360 grant from the Institute on the Environment's Renewable Electricity for Minnesota's Future grant program. Read more.

May, 2016: The Spring 2016 issue of the Frontiers in Energy Research newsletter features the work of the Inorganometallic Catalyst Design Center, of which Laura Gagliardi is the Director. An article, titled "Five Cents About Nickel Catalysts" was co-authored by Gagliardi Group postdoc and ICDC scientific coordinator Varinia Bernales.

April 27, 2016: As part of their Physical Chemistry Seminars series, Laura Gagliardi gave a talk, "Multireference Methods for Excited-States and Transition-Metal Containing Systems," at University of Illinois at Urbana-Champaign.

April 26, 2016: Collaborative research led by Laura Gagliardi and Chris Cramer has been selected for publication in a special American Chemical Society (ACS) virtual issue on atomic layer deposition (ALD).

April 20-21, 2016: Laura Gagliardi gave an invited talk at Harvard/MIT's Inorganic Chemistry Seminar.

April, 2016: Graduate student Chad Hoyer is one of ten recipients of the Department of Chemistry's 2016-17 Doctoral Dissertation Fellowships (DDF). The DDF program provides a stipend, tuition, and special travel grants to its awardees. Congratulations, Chad! Read more.

March, 2016: Ph.D. students Liam Wilbraham of Chimie ParisTech, France and Ági Szécsényi of Delft University of Technology, The Netherlands, join the group as visiting scholars during Spring 2016. They will collaborate with Gagliardi Group members. Welcome to Liam and Ági!

March 9, 2016: Five Chemistry graduate students at Minnesota, including Gagliardi Group member Josh Borycz, will present their research at the University's 2016 Doctoral Research Showcase on April 6. Read more.

February, 2016: A collaborative team within the Inorganometallic Catalyst Design Center, under Director Laura Gagliardi, present an approach called nanocasting to provide a more thermally stable scaffold for MOF-based catalytic metal sites, making them suitable for high temperature catalysis. Read more here.

February, 2016: The Gagliardi and Cramer groups recently elucidated the mechanism of a single-site nickel catalyst synthesis and the catalytic activity thereof. Read more about this exciting new development here; see the article published in Journal of the American Chemical Society here.

January, 2016: Laura Gagliardi was one of the contributors to the U.S. Department of Energy: Winter 2015 Frontiers in Energy Research newsletter article, “Perspectives on Women in Energy Science.”

November, 2015: Three new graduate students - (L to R) Hung Pham, Debmalya Ray, and Prachi Sharma - join the ICDC in Prof. Gagliardi's group at the University of Minnesota. Welcome!

November 24, 2015: Collaborative work between the Gagliardi group, Cummins group of MIT, and Professor Nocera of Harvard University led to the isolation and characterization of a novel linear Co-O-Co core encapsulated inside a cryptand ligand. The work was recently published in the Journal of the American Chemical Society in an article entitled "Pushing MOM to the Right: A Cryptand-Encapsulated Co-O-Co Unit." Read the Department of Chemistry article here.

November, 2015: Joshua Borycz, graduate student, received a separate $600 travel award as part of his Doctoral Dissertation Fellowship (DDF) described below (see news item dated April 30, 2015). He will use these funds to travel to the University of California, Berkeley, where he will attend the annual all-hands meeting of the Center for Gas Separations (CGS), an Energy Frontier Research Center (EFRC) in which Minnesota participates. He will present work on CO2 capture in MOFs (metal-organic frameworks), which is directly relevant to the mission of the CGS. Congratulations (again), Josh!

October 30, 2015: Laura Gagliardi, Jody Kaplan, postdocs Varinia Bernales and Samuel Odoh, and graduate student Joshua Borycz attended the U.S. Department of Energy's biannual Energy Frontier Research Center (EFRC) Principal Investigators' meeting in Washington, D.C., on October 25-27, 2015. Prof. Gagliardi is the Director of Minnesota's EFRC, the Inorganometallic Catalyst Design Center (ICDC).

As part of the meeting, the DOE held a competition in which each EFRC Director was invited to nominate a graduate student and a postdoctoral researcher to present a talk about their EFRC research. Samuel Odoh was one of 16 finalists - and one of three winners! - for his talk, "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000 and UiO-66-supported Iridium Complexes for Ethylene Hydrogenation and Dimerization." Congratulations, Sam!

October 22, 2015: A piece titled "Supercomputer fuels research to limit carbon emissions," features the work of Laura Gagliardi and the Minnesota Supercomputer Institute's Mesabi supercomputer. Read the Department of Chemistry article, where you can find a link to the University's "Inquiry" newsletter.

October, 2015: Laura Gagliardi is the Director of the Inorganometallic Catalyst Design Center (ICDC), a Department of Energy-sponsored Energy Frontier Research Center (EFRC). The ICDC started on August 1, 2014, and is headquartered at Minnesota. Several institutions and national laboratories are members of the ICDC.

On October 4-5, 2015, the ICDC held its annual All-Hands Meeting at the Saint Paul Hotel. All of the junior investigators in the ICDC, many of whom are members of the Gagliardi Group, participated in the talks and poster session, and did an excellent job.

For information on the ICDC at Minnesota, read here. For information on the U.S. Department of Energy's EFRC program, read here.

September 10, 2015: Group member Sam Stoneburner received a Robert L. Ferm Outstanding Graduate TA Award for general chemistry. Read the story. Congratulations, Sam!

August 16-20, 2015: Laura Gagliardi, along with group members Rebecca (Becky) Carlson, Varinia Bernales, and Kostantinos (Kostas) Vogiatzis, attended the 250th American Chemical Society National Meeting & Exposition in Boston, where they delivered multiple talks on their current research.

August 10-14, 2015: Laura Gagliardi attended the Gordon Research Conference (GRC) on Nanoporous Materials and their Applications, where she gave a talk on Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts.

August 1, 2015: The Gagliardi and Cramer groups met in a friendly bowling competition at Memory Lanes in Minneapolis (thanks to group member Andy Sonnenberger for organizing this). The Gagliardi group won, as always! (Notice Laura accepting the trophy from Chris.)

June 5, 2015: Group member Samuel Odoh, in collaboration with Prof. Chris Cramer of Minnesota and members of the Minnesota-based Inorganometallic Catalyst Design Center (ICDC), performed computational characterization of "Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes." A video describing the reaction occurring at the material was produced by group member Josh Borycz and Minnesota Supercomputing Institute's Ben Lynch. Read the story, which includes a link to the video.

June 2, 2015: Group member Chad Hoyer was one of four winners of the University of Minnesota's 2015 Graduate Student Research Symposium Beaker & Bunsen awards. Group member Becky Carlson was one of four runners-up. Congratulations, Chad and Becky! We are very proud of you. Pictured below, L-R: Chad Hoyer, Laura Gagliardi, Becky Carlson. Read more about the Symposium.

May 15, 2015: Former group member Allison Dzubak received an award for doctoral thesis excellence. Congratulations, Allison! Read more.

May 11, 2015: Laura Gagliardi gave an invited talk, "Gas Separation and Catalysis in Metal-organic Frameworks," at Boston University, as part of their Monday Colloquium Series. While there, she met with graduate student and faculty members of the BUWIC (Boston University Women in Chemistry) to discuss the challenges that women face when pursuing a scientific career.

May 2, 2015: Laura Gagliardi has her first two graduate students from the University of Minnesota: Allison Dzubak and Bess Vlaisavljevich. Congratulations to all! Pictured L to R, below, at the May 2 graduation ceremony: Laura Gagliardi, Allison Dzubak, Prof. Chris Cramer, Bess Vlaisavljevich.

May, 2015: Group member Gary Bondarevsky has accepted a position, beginning July 6, as a Server Systems Engineer at Epic Systems Corporation in Madison, Wisconsin. We wish him the best!

April 30, 2015: Fifth-year graduate student and Gagliardi Group member Joshua Borycz has received one of nine Doctoral Dissertation Fellowships provided to the Department of Chemistry by the University. The Doctoral Dissertation Fellowship program gives the University's most accomplished doctorate candidates an opportunity to devote full-time efforts to outstanding research projects by providing time to finalize and write a dissertation during the fellowship year. Congratulations, Josh! Read more.

April 30, 2015: Group member Rebecca Carlson has received the American Chemical Society Chemical Computing Group Excellence Award. The award includes a travel grant to attend the ACS National Meeting in Boston, Aug. 16-20. Congratulations, Becky! Read more.

April 7, 2015: Group members (postdoctoral associates Konstantinos Vogiatzis and Varinia Bernales, and former member Nora Planas) are part of a collaboration that investigated the mechanism of this bimetallic catalyst using experimental and theoretical techniques. The work was recently published in the Journal of the American Chemical Society. Read more.

March 31, 2015: Allison Dzubak successfully defended her Ph.D. thesis, "Computational Modeling of Gas Adsorption, Separation and Reactivity within Coordinatively Unsaturated Metal-Organic Framework Materials." Congratulations, Dr. Dzubak!

March 22-26, 2015: Laura Gagliardi and postdoctoral associate Konstantinos Vogiatzis attended the 249th American Chemical Society (ACS) meeting in Denver, where both gave multiple talks.

March 19, 2015: Laura Gagliardi gave a seminar on catalysis at the Scuola Normale di Pisa, Italy.

March 11, 2015: Graduate student Allison Dzubak and postdoctoral associates Samuel O. Odoh and Nora Planas performed quantum chemical calculations on some diamine-appended metal-organic frameworks which can behave as phase-change adsorbents. This study has been featured in Nature. See this item on the University's Department of Chemistry web site. Great work, Allison, Sam, and Nora!

February 18, 2015: The leadership team of the Inorganometallic Catalyst Design Center (Director Gagliardi, Deputy Director Hupp, Managing Director Kaplan, and Scientific Coordinator Fernandez) participated in the ICDC EFRC Management Review in Washington, DC. The team made a comprehensive presentation to several program officers from the U.S. Department of Energy and a DOE-selected panel consisting of five expert peer reviewers from different institutions. Some members of the Gagliardi Group participate in the ICDC's research.

December 15, 2014: The Gagliardi group has published three papers in Nature Chemistry this year. This is the largest number of papers that a single group has published in this journal this year. Congratulations to the group!

November 19, 2014: Postdoctoral associate Samuel Odoh and graduate student Gary D. Bondarevsky’s exciting work on uranyl uptake by proteins has just been published in J. Am. Chem. Soc. Congratulations Sam and Gary!

November 12, 2014: Laura Gagliardi explains her research work to non-specialists. See more on Dr. Gagliardi's Renewable Energy Solutions.

November 7, 2014: Laura Gagliardi gave a seminar at the University of Wisconsin Eau Claire and she visited former member of the group, Nora Planas, who is now an assistant professor at Eau Claire. It was great to see you, Nora!

October 20-21, 2014: Kick-off meeting of ICDC. Thank you members of the Gagliardi group for your awesome work!

September 19, 2014: Congratulations to Chad Hoyer on being selected as one of this year's Excellence in Graduate Studies fellowship recipients. Read more.

September 4, 2014: Laura Gagliardi gave the first departmental seminar of the academic year titled "Gas Separation and Catalysis in Metal-Organic Frameworks" Abstract

September 3, 2014: Congratulations to Giovanni Li Manni and Dongxia Ma who have taken positons at the Max Planck Institute, Stuttgart, Germany.

August 10-14, 2014: Laura Gagliardi gave two talks at the American Chemical Society National Meeting in San Francisco, CA and Giovanni Li Manni presented a poster.

August 5, 2014: New EFRC Awards Announced; Laura Gagliardi talks about the University of Minnesota EFRC ICDC in the July issue of Energy Frontiers Research Centers Newletter. Read the article.

July 29, 2014: Harnessing redox activity for the formation of uranium compounds. Researchers make progress in using redox-active ligands to engage multielectron reactivity in uranium in analogy to transition metal. A collaborative effort between the experimental research group of Suzanne Bart at Purdue University, and the computational group of Laura Gagliardi at the University of Minnesota has shown significant progress in this direction. Participating in the study were postdoctoral associate Samuel Odoh, Ph.D., and Yiyi Yao, a graduate student from the University of Minnesota, and several students from Purdue University. Read more

July 20-25, 2014: Laura Gagliardi gave a talk at the Gordon Research Conference 'Computational Chemistry' in West Dover, VT.

June 27, 2014: Chemists turn key to new energy future. U chemists explain new reaction, demonstrating how quantum mechanics can help design more energy-efficient catalysts.U chemistry professors Laura Gagliardi and Don Truhlar, along with U graduate students and colleagues at UC Berkeley, took up this challenge by starting with the simpler but closely related problem of how to convert ethane—a two-carbon molecule—into ethanol at room temperature and pressure. In short, Berkeley built a catalyst and the U researchers used advanced computations to explain how it worked. Read more

June 23, 2014: The Department of Chemistry has been awarded a $12 million grant from the U.S. Department of Energy to lead an Energy Frontier Research Center aimed at accelerating scientific breakthroughs in energy research. The University of Minnesota’s center is one of only 32 innovative energy research projects nationwide chosen from a highly competitive field of 200 proposals. Read more

June 18, 2014: Laura Gagliardi gave a talk on 'Quantum chemically derived force fields for MOF,' at the Telluride Workshop on Many-Body Interactions: from Quantum Mechanics to Force Fields.

June 15-17, 2014: Laura Gagliardi, Rebecca Carlson, Dongxia Ma, Joshua Borycz and Kostantinos Vogiatzis presented their latest research at the 2014 Midwest Theoretical Chemistry Conference.

June 2, 2014: Nora Planas has accepted a faculty position at the University of Wisconsin-Eau Claire, where she will start in the summer of 2014. Nora, it has been great to have you in the group. We look forward to following your successful career at University of Wisconsin-Eau Claire. Congratulations and good luck!

May 19, 2014: Oxidation of ethane to ethanol in a metal-organic framework
Newly published research focuses on the oxidation of ethane to ethanol in a metal-organic framework—a step toward greater energy efficiency. A collaborative effort between the experimental research group of Jeff Long at the University of California Berkeley and the computational groups of Laura Gagliardi and Don Truhlar at the University of Minnesota has shown significant progress in this direction. Also participating in the study were post-doctoral associate Nora Planas and graduate students Joshua Borycz, Allison L. Dzubak, and Pragya Verma from the University of Minnesota and several students and postdoctoral associates from Berkeley. A paper by these groups that appeared, Sunday May 18, 2014, in Nature Chemistry shows that isolated terminal iron–oxo moieties, supported on a metal–organic framework (MOF), selectively oxidizes ethane into ethanol in the presence of N2O under mild conditions. Read more.

April 11, 2014: Congratulations to Laura Gagliardi, named Distinguished McKnight University Professor. Read more.

April 3, 2014: Rebecca Carlson receives a NSF research fellowship.
Congratulations! Read more.

April 1, 2014: Unprecedented two-coordinate, high-spin Mn(0) complex. In a recent Journal of the American Chemical Society (JACS) communication, two members of Laura Gagliardi’s research group, graduate student Chad Hoyer and post-doctorate Giovanni Li Manni, computationally characterized an unprecedented two-coordinate, high-spin Mn(0) complex. The work was in collaboration with Professor Cameron Jones of Monash University and Professor Keith Murray of Cardiff University. The molecule has been experimentally shown to behave as an “inorganic Grignard reagent” in the preparation of the first two-coordinate Mn(I) dimer and a heterobimetallic Mn(II)-Cr(0) complex. Read the article.

April 1, 2014: Researchers model bonding properties of californium. In a recent Nature Chemistry publication, two post-doctorate members of Professor Laura Gagliardi's group, Rémi Maurice and Nora Planas, employed quantum mechanical calculations to model the bonding properties of the heaviest element that exists on Earth—californium—with a borate ligand environment. Read more

February 17, 2014: Community protests gender discrimination at professional meetings. Read more

February 5, 2014: The work of researchers in the groups of professors Laura Gagliardi and Connie Lu is featured on the February 5 cover of the Journal of the American Chemical Society. This work is a collaboration between the groups of Professor Connie Lu, Professor Laura Gagliardi, and Eckhard Bill, Ph.D., from the Max Planck for Chemical Energy Conversion. Graduate student Steve Tereniak designed and executed the syntheses. Graduate student Becky Carlson performed the theoretical calculations with assistance from Rémi Maurice, Ph.D., and Hyun Jung Kim. The anomalous X-ray scattering experiments were performed by Laura Clouston from the Lu group, Vic Young Jr., Ph.D., and Yu-Sheng Chen, Ph.D., from ChemMatCARS.

Researchers report a five-membered family of homo- and heterobimetallic complexes using the first-row transition ions: Mn(II), Fe(II), and Co(II). The bimetallic complexes all showed a high degree of selectivity in the metal-binding sites, despite the fact that these metal ions have similar covalent radii and readily undergo ligand exchange reactions. This study established magnetic and bonding properties for specific metal-metal pairings, which holds promise for achieving predictable and precise control of cluster properties through metal atom substitution.

The paper can be viewed at

January 17 & 23, 2014: Congratulations to Chad Hoyer and Rebecca Carlson for passing their preliminary oral examinations!
Chad and Rebecca

December 18, 2013: Allison Dzubak, William Isley III, and Pragya Verma collaborated with some Berkeley post-doctorates and graduate students in a recent study as part of the activities of the University of Minnesota-based Nanoporous Materials Genome Center. Read more.

November 19, 2013: Selective synthesis of bimetallic complexes
In a paper published in the Journal of the American Chemical Society, researchers report a five-membered family of homo- and heterobimetallic complexes using the first-row transition ions: Mn(II), Fe(II), and Co(II). Read More

November 8, 2013: Allison Dzubak has received a 2014 American Chemical Society Chemical Computing Group Excellence Award for Graduate Students. Read More

October 2013: Laura Gagliardi will join the Editorial Advisory Board of Inorganic Chemistry starting January 2014.

October 26-27, 2013: The group will attend the NMGC All-Hands meeting in Berkeley, CA. NMGC Website

September 2013: Rémi Maurice moves back to Nancy, France. He received a permanent positon as Researcher at CNRS France. Congratulations Rémi and good luck!

September 2013: Samuel Odoh joins the group as a postdoctoral associate. Welcome Sam!

September 8-12, 2013: Laura Gagliardi gave two talks at the ACS National Meeting in Indianapolis, IN.

September 4, 2013: Collaborative research by professors Connie Lu and Laura Gagliardi's groups was highlighted in September 2 issue of Chemical & Engineering News. Read More

July 26th, 2013: Group celebration for Alison McManus's and Remi Maurice's papers and farewell party for undergraduate Vitor Ribeiro who is going back to Brasil.
group photo

July 25, 2013: David Semrouni's paper on Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(II) appears on the Journal of Chemical Theory and Computations. Read More

July 18-19, 2013: Laura Gagliardi gave a talk on the nanoporous materials genome at the Energy Frontier Reserch Centers and Materials Genome Initiative PI Meeting in Washington DC.

June 25-26, 2013: Laura Gagliardi gave a talk on the catalysis genome at the The Materials Genome Initiative Grand Challenges Summit, Rockville, Maryland.

June 2013: Emmanuel Haldoupis joins the group as a postdoctoral associate. Welcome Emmanuel!

June 2013: Several undergraduates have joined the group this summer to do summer research:
Welcome to Nancy Magee and Sam Stoneburner and welcome back to Alison McManus.

June 14th, 2013: Bess Vlaisavljevich defended her PhD thesis on "Quantum Chemical Studies of Actinides and Lanthanides: From Small Molecules to Nanoclusters" Congratulations Dr. Bess! Bess will be starting as a post-doctoral fellow with Professor Berend Smit at the University of California Berkeley in July 2013.

June 2nd-7th, 2013: Laura Gagliardi gave a talk at the Gordon Conference on Electron Distribution and Chemical Bonding, Les Diablerets, Switzerland June 2-7, 2013.

May 29th-31st, 2013: Josh Borycz and Remi Maurice attended the 2013 Midwest Theoretical Chemistry Conference. May 29-31, 2013 at Urbana, Illinois. Remi gave a talk and Josh presented a poster.

May 27th-28th, 2013: Laura Gagliardi gave two lectures at Humbold University Berlin on May 27 and 28 2013.

May-July, 2013: Vitor Ribeiro, an undergraduate from Brasil, will perform summer research in our group during the period of May 13 - July 26, 2013.

April 30th, 2013: Reactivity potential of metal-organic frameworks. Research from Nanoporous Materials Genome Center focused on the reactivity potential of metal-organic frameworks has been published in the Journal of the American Chemical Society. Read More

April 21st-24th, 2013: Laura Gagliardi gave a talk at the Heavy Element Contractor Meeting Sponsored by the US DOE Office of Basic Energy Sciences.

April 23rd, 2013: Laura Gagliardi went to the White House Executive Office Building to discuss the genome of materials and software.

April 7th-11th, 2013: Bess Vlaisavljevich, Josh Borycz and Laura gave talks at the  245th American Chemical Society meeting in New Orleans.

March 15th, 2013: Bess Vlaisavljevich gave an excellent talk for this months Chemical Theory Center Seminar entitled, "The Structure and Formation of Uranyl Peroxide Nanocapsules."

March 15th, 2013: Iron and chromium show close bonding. Laura Gagliardi, Connie Lu, Graduate Student Paul "Alex" Rudd, Undergraduate Shengsi "Mike" Liu, Postdoctoral Associate Nora Planas, and Eckhard Bill, Ph.D., from the Max Planck Institute of Chemical Energy Conversion, have teamed up to understand how different first-row transition metals can bond to one another.

March 12th, 2013: Donxia Ma and Giovanni Li Manni visited Pacific Northwest National Laboratory (PNNL) last week.

February 20th, 2013: Laura gives a seminar at Texas A&M University

February 15th, 2013: David Semrouni gives a seminar at the Chemical Theory Center UMN. Great job David!

February 11th, 2013: Laura gives a seminar at the Center for Nanostructure Applications at the University of Minnesota

Link to the video

February 8th, 2013: Laura gives a seminar at the University at Buffalo

January 26th, 2013: Giovanni Li Manni sucessfully defended his PhD on New Methods to Treat Strongly Correlated Systems. Congratulations!!