Undergraduate Sunny Zheng is a recipient of a University of Minnesota Undergraduate Research Opportunities Program (UROP) grant for spring 2018. Her project is titled "Effect of Electron Correlation in Modeling the Ground and Excited-State Geometries of Ozone and the Reaction Mechanism of the Cope Rearrangement."
Graduate student Sam Stoneburner is one of four finalists in the 2017 Dow Chemical SISCA (Sustainability Innovation Student Challenge Award) competition. SISCA recognizes and rewards student innovation and research on sustainable solutions to the world's most pressing social, economic and environmental problems. Read more about the award on the Department of Chemistry's web site.
The group welcomes three first-year graduate students: Riddhish Umesh Pandharkar, Thais Scott, and Jacob White. Thais and Jacob are advised by Laura, and Riddhish is co-advised by Laura and Chris Cramer. We are glad to have you with us.
Laura is part of a multi-institution team led by the University of Notre Dame that has been awarded a grant by the National Nuclear Security Administration (NNSA), the Actinide Center of Excellence (ACE), to conduct research in actinide and nuclear chemistry. You can read more on the Department of Chemistry's web site. Some members of the group are pictured, below, in the Group lab.
Postdoc Andrew Sand is the author of the November 7 Los Angeles Times crossword puzzle. It is not just Andrew's scientific papers that get published! See the puzzle.
A "Viewpoint on the 2017 American Conference on Theoretical Chemistry," published in J. Phys. Chem. A, discusses the latest efforts of the Gagliardi group. Read more.
Welcome to four undergraduates, joining the group for Fall 2017: Molly Andersen, Michelle Anderson, Yesenia Vega, and Sunny Zheng.
The Inorganometallic Catalyst Design Center (ICDC) held its annual meeting on September 11-12, at the St. Paul Hotel. Several members of the group are members of the ICDC; Laura is the Director. For information on the ICDC, click here.
On September 15, graduate student Chad Hoyer (co-advised by Laura and Don Truhlar) successfully defended his thesis, "Electronic Structure Method Development for Excited-State Chemistry." He is currently exploring postdoctoral opportunities. Congratulations, Chad!
Laura has been elected to the World Association of Theoretical and Computational Chemists (WATOC) Board. Read more on the Department of Chemistry's web site.
Postdoc Varinia Bernales has received a travel grant to present her research at the 254th American Chemical Society National Meeting and Exposition in Washington, D.C., August 20-24, 2017. Congratulations, Varinia! Read more on the Department of Chemistry's web site.
On July 7, the Gagliardi and Cramer groups met in a friendly bowling competition at Memory Lanes in Minneapolis (organized by group member Hung Pham). By a very small margin, the Gagliardi group was victorious. Thanks for organizing this, Hung.
The University of Minnesota's Inorganometallic Catalyst Design Center (ICDC), the Minnesota Supercomputing Institute, and the Chemical Theory Center (CTC), along with the Theoretical Chemistry Group of the University of Torino, Italy, co-hosted The Minnesota Workshop, ab Initio Modeling in Solid State Chemistry with CRYSTAL, from July 9-14, at Minnesota. CRYSTAL is a computational tool for solid state chemistry and physics. Read more about the workshop and the software, and see photos of the participants on the Department of Chemistry's web site.
A poster session was held on Wednesday, July 12, as part of the CRYSTAL workshop. Five winners were chosen: Sara Dampf of Syracuse University (second from right), Tae Yun Kim of Seoul National University (South Korea) (not pictured), Duwage Perera of the University of Maine (far right), Stefano Racioppi of the Università degli Studi di Milano (Italy) (third from right), and Gagliardi group member Jingyun Ye (third from left). Also pictured: Laura Gagaliardi (far left) and Lorenzo Maschio, (University of Turin (Italy) (second from left). Congratulations to the winners!
Congratulations to Rebecca Carlson, who successfully defended her Ph.D. thesis, titled "A Study of Metal-Metal Bonds and Multiconfiguration Pair-Density Functional Theory," on July 28. She is considering several options for her future, including postdoctoral positions or a position in industry. We wish her the best.
Jenny G. Vitillo, Laura Gagliardi, and Berend Smit (EPF Lausanne) were the guest editors of a special issue of Chemical Review on “Carbon Capture and Separation.” The July 26 cover of Chemical Review, designed by Jenny, features the multipronged strategy envisaged to divert the trend in the terrestrial average temperature on time to keep it under the limit of 1.5 °C. Great work!
From June 1-9, Laura was on a lecture tour in the United Kingdom for the RSC Bourke award that she received in 2016. She gave lectures at Imperial College London, at the University of Sheffield, at the Faraday Discussion on New Directions in Porous Crystalline Materials in Edinburgh, and at the University of Southampton.
The theory faculty are happy to welcome four undergraduate students to Minnesota as participants in the first Chemical Theory Center/Inorganometallic Catalyst Design Center summer program within the Department of Chemistry. They are here for 10 weeks (June-August) and will conduct research in theoretical chemistry. Katherine Kidder (Franklin & Marshall College, Lancaster, PA) is working in the Gagliardi group, under postdoc Andrew Sand, on multiconfiguration pair-density function theory; Hirbod Heidari (Sharif University, Tehran) is working in Don Truhlar’s group; Jason Goodpaster is advising Hunter Wilson (James Madison University, Harrisonburg, PA), and Qining Wang (Rutgers University) is part of Chris Cramer's group. Welcome to all of you and we wish you the best with your summer research experience.
Fourth-year grad student Soumen Ghosh is one of seven graduate students selected by the Department of Chemistry for a Doctoral Dissertation Fellowship for the 2017-18 academic year. Soumen is co-advised by Laura Gagliardi and Chris Cramer. Congratulations, Soumen! Read more on the Department of Chemistry web site.
Graduate student Sam Stoneburner's recent paper, "Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation", was selected as the cover feature for the latest issue of the Journal of Physical Chemistry C: Link.
Postdoc Varinia Bernales has been honored with one of two Wiley/ACS Computers in Chemistry Outstanding PostDoc Awards. From the award notification: "This award is a testimony of the high impact and quality of your research, and, as future leaders in the field, you are going to contribute in shaping the computational chemistry of the future." Read more on the Department of Chemistry web site. This is quite an accomplishment!
Undergraduate researcher Molly Andersen has received two fellowships: from the Department of Chemistry, the David A. and Merece H. Johnson Scholarship "for outstanding achievement in undergraduate research as well as overall scholastic excellence," and from the School of Physics and Astronomy, the Hagstrum Award in Physics, which "is awarded to a senior in physics showing excellence and promise in their chosen field." Congratulations to Molly.
The Inorganometallic Catalyst Design Center (ICDC), a U.S. Department of Energy-sponsored Energy Frontier Research Center (EFRC). is based at the University of Minnesota. Recently, a video showcasing the important work of the ICDC was produced. You can view it from the ICDC web site's home page.
As part of The American Chemical Society (ACS) 253rd NATIONAL MEETING & EXPOSITION on Advanced Materials, Technologies, Systems & Processes, April 2-6, 2017, in San Francisco, there was a Women in COMP breakfast on Tuesday, April 4. This was a mentorship opportunity for female postdoctoral scholars. In addition to this special program, Laura Gagliardi and Gagliardi group postdoc Jing Xie gave several talks at ACS.
A paper co-authored by postdoc Jing Xie and graduate student Debmalya Ray, published in the journal Nature Chemistry on April 24, was featured on the Department of Chemistry's web site (also on April 24). To read the article and for a link to the paper, click here.
The group welcomes new postdoc Jenny Vitillo, from Università di Torino (University of Turin), Italy. She is co-advised by Laura Gagliardi and UMN Chemistry faculty member Connie Lu. We are happy to have you here, Jenny.
The group welcomes visiting postdoctoral scholar Walter A. Rabanal León of the Department of Chemistry at Universidad Andrés Bello, Santiago, Chile, where he is a member of the Millennium Nucleus Molecular Engineering for Catalysis and Biosensors group.
The group welcomes three new members: postdoc Davide Presti, who comes to Minnesota from the University of Modena and Reggio Emilia, Modena, Italy, University of Minnesota undergraduate researcher Michelle Anderson, and postdoc Carlo Gaggioli from Università degli Studi di Perugia, Perugia, Italy.
Second-year graduate students Prachi Sharma and Hung Pham passed their preliminary examinations. Congratulations to both!
On December 5, second-year graduate student Debmalya Ray passed his preliminary exam. Good job, Debmalya!
Postdoc Dale Pahls has accepted a postdoctoral researcher position in the Materials Science Division of Argonne National Laboratory in Argonne, Illinois. We wish you the best, Dale!
Laura Gagliardi and Don Truhlar, along with some of the postdocs in the Gagliardi group, were awarded 229,000 massively parallel processing (MPP) hours for computing projects at the National Energy Research Scientific Computing Center (NERSC) for 2017, as part of the efforts of the Inorganometallic Catalyst Design Center (ICDC), of which Laura is the Director. Read the story on the Department of Chemistry web site.
Laura Gagliardi received the 2016 Isaiah Shavitt Lecture Award from the Department of Materials Science and Engineering at Technion - Israel Institute of Technology, in Tel Aviv. In mid-December, she travelled to Technion to give lectures and lead a symposium. Read more on the Department of Chemistry's web site.
On December 20, Laura Gagliardi gave the MARVEL NCCR Distinguished Lecture at EPFL (École polytechnique fédérale de Lausanne) in Lausanne, Switzerland. The lecture was on "Homogenous and heterogeneous catalysis: two challenges for modern quantum chemistry." You can listen to and watch the lecture here.
First-year graduate student Matt Simons has joined the Gagliardi Group. He is co-advised by Aditya Bhan in Chemical Engineering and Materials Science (CEMS). Welcome to Matt.
Laura Gagliardi was one of the members of a Nanoporous Materials Genome Center (NMGC) team that has created a game that will teach young people about nanotechnology, engage them in working on a real-world problem and spark their creativity to build structures that will help solve a troublesome real-world environmental issue. Read the story.
Laura Gagliardi has been elected a Fellow of the American Physical Society. For more information, read the article on the Department of Chemistry's web site.
An article about Metal-Organic Frameworks (MOFs), describing the work of some of the members of the Gagliardi and Cramer groups at Minnesota, along with other members of the Inorganometallic Catalyst Design Center (ICDC), was featured in the News section of the Department of Chemistry's web site. Read the article.
Jingyun Ye joined the group as a postdoctoral researcher. She is co-advised by Laura Gagliardi, Chris Cramer, and Don Truhlar. Welcome, Jingyun!
Sam Stoneburner, now a third-year graduate student, received the 2016 Robert and Jill DeMaster Fellowship, one of the Department of Chemistry's Excellence Awards. Read more.
Sam was also invited by his undergraduate institution, Hillsdale College, to give an invited talk, "Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation," and to meet with current undergraduates to tell them about life in graduate school.
Congratulations to Sam on both of these accomplishments!
Laura Gagliardi gave a talk at the Materials Research Society's 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds (MOF2016) in Long Beach, California, on the work of the Inorganometallic Catalyst Design Center.
A recent study, published in Chemistry of Materials and involving Department of Chemistry researchers from the Gagliardi Group and the Inorganometallic Catalyst Design Center (see entry immediately below for more information on the ICDC), demonstrates a novel strategy to install uniform heterobimetallic single sites within a metal-organic framework (MOF). Read more.
The Inorganometallic Catalyst Design Center (ICDC), a Department of Energy-sponsored Energy Frontier Research Center (EFRC), held its annual All-Hands Meeting at The Saint Paul Hotel on August 15 and 16. In addition, Prof. Ian Tonks of the University of Minnesota, a recently added principal investigator within the ICDC, gave a workshop on Reaction Mechanisms immediately following the All-Hands Meeting. Laura Gagliardi is the Director of the ICDC. Several members of the Gagliardi Group, along with many postdocs and graduate students at the University, are members of the multi-institution ICDC.
Konstantinos (Kostas) Vogiatzis, postdoc in the Gagliardi Group, has accepted a faculty position as an assistant professor at the University of Tennessee, Knoxville. Congratulations, Professor Vogiatzis!
Laura Gagliardi has been named an associate editor for Journal of Chemical Theory and Computation. Read more
Welcome to Xin-Ping Wu, who joins the group as a postdoc. He is co-advised by Laura Gagliardi and Don Truhlar.
Joshua Borycz successfully defended his thesis, "Computationally Driven Characterization of Magnetism, Adsorption, and Reactivity in Metal-Organic Frameworks." Congratulations, Dr. Borycz!
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.
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.
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.
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. Read more.
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.
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.
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.
Laura Gagliardi gave an invited talk at Harvard/MIT's Inorganic Chemistry Seminar.
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.
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!
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.
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.”
Three new graduate students — Hung Pham, Debmalya Ray, and Prachi Sharma — join the ICDC in Prof. Gagliardi's group at the University of Minnesota. Welcome!
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.
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!
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!
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.
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.
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.
Group member Sam Stoneburner received a Robert L. Ferm Outstanding Graduate TA Award for general chemistry. Read the story. Congratulations, Sam!
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.
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.
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.)
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.
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.
Former group member Allison Dzubak received an award for doctoral thesis excellence. Congratulations, Allison! Read more.
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.
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.
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!
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.
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.
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.
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!.
Laura Gagliardi and postdoctoral associate Konstantinos Vogiatzis attended the 249th American Chemical Society (ACS) meeting in Denver, where both gave multiple talks.
Laura Gagliardi gave a seminar on catalysis at the Scuola Normale di Pisa, Italy.
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!
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.
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!
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!
Laura Gagliardi explains her research work to non-specialists. See more on Dr. Gagliardi's Renewable Energy Solutions.
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!
Kick-off meeting of ICDC. Thank you members of the Gagliardi group for your awesome work!
Congratulations to Chad Hoyer on being selected as one of this year's Excellence in Graduate Studies fellowship recipients. Read more.
Laura Gagliardi gave the first departmental seminar of the academic year titled "Gas Separation and Catalysis in Metal-Organic Frameworks."
Congratulations to Giovanni Li Manni and Dongxia Ma who have taken positons at the Max Planck Institute, Stuttgart, Germany.
Laura Gagliardi gave two talks at the American Chemical Society National Meeting in San Francisco, CA, and Giovanni Li Manni presented a poster.
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.
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.
Laura Gagliardi gave a talk at the Gordon Research Conference 'Computational Chemistry' in West Dover, VT.
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.
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.
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.
Laura Gagliardi, Rebecca Carlson, Dongxia Ma, Joshua Borycz and Kostantinos Vogiatzis presented their latest research at the 2014 Midwest Theoretical Chemistry Conference.
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!
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.
Congratulations to Laura Gagliardi, named Distinguished McKnight University Professor. Read more.
Rebecca Carlson receives a NSF research fellowship. Congratulations! Read more.
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.
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.
Community protests gender discrimination at professional meetings. Read more.
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.
View the paper here.
Congratulations to Chad Hoyer and Rebecca Carlson for passing their preliminary oral examinations!
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.
Allison Dzubak has received a 2014 American Chemical Society Chemical Computing Group Excellence Award for Graduate Students. Read more.
Laura Gagliardi will join the Editorial Advisory Board of Inorganic Chemistry starting January 2014.
The group will attend the NMGC All-Hands meeting in Berkeley, CA.
Rémi Maurice moves back to Nancy, France. He received a permanent positon as Researcher at CNRS France. Congratulations Rémi and good luck!
Samuel Odoh joins the group as a postdoctoral associate. Welcome Sam!
Laura Gagliardi gave two talks at the ACS National Meeting in Indianapolis, IN.
Collaborative research by professors Connie Lu and Laura Gagliardi's groups was highlighted in September 2 issue of Chemical & Engineering News. Read more.
Group celebration for Alison McManus's and Remi Maurice's papers and farewell party for undergraduate Vitor Ribeiro who is going back to Brasil.
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.
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.
Laura Gagliardi gave a talk on the catalysis genome at the The Materials Genome Initiative Grand Challenges Summit, Rockville, Maryland.
Emmanuel Haldoupis joins the group as a postdoctoral associate. Welcome Emmanuel!
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.
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.
Laura Gagliardi gave a talk at the Gordon Conference on Electron Distribution and Chemical Bonding, Les Diablerets, Switzerland June 2-7, 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.
Laura Gagliardi gave two lectures at Humbold University Berlin on May 27 and 28 2013.
Vitor Ribeiro, an undergraduate from Brasil, will perform summer research in our group during the period of May 13 - July 26, 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.
Laura Gagliardi gave a talk at the Heavy Element Contractor Meeting Sponsored by the US DOE Office of Basic Energy Sciences.
Laura Gagliardi went to the White House Executive Office Building to discuss the genome of materials and software.
Bess Vlaisavljevich, Josh Borycz and Laura gave talks at the 245th American Chemical Society meeting in New Orleans.
Bess Vlaisavljevich gave an excellent talk for this months Chemical Theory Center Seminar entitled, "The Structure and Formation of Uranyl Peroxide Nanocapsules."
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.
Donxia Ma and Giovanni Li Manni visited Pacific Northwest National Laboratory (PNNL) last week.
Laura gives a seminar at Texas A&M University
David Semrouni gives a seminar at the Chemical Theory Center UMN. Great job David!
Laura gives a seminar at the Center for Nanostructure Applications at the University of Minnesota. Watch the video.
Laura gives a seminar at the University at Buffalo.
Giovanni Li Manni sucessfully defended his PhD on New Methods to Treat Strongly Correlated Systems. Congratulations!!
Bess Vlaisavljevich has been selected as one of this year's winners of the Overend Award for Graduate Research in Physical Chemistry.
Laura Gagliardi has been been invited to join the JACS Editorial Advisory Board for a three year term starting on January 1, 2013.
University of Minnesota receives $13.1 million in Department of Energy funding for two new nationwide centers. The centers will include research on CO2 capture and solar energy conversion. Read more.
Highlight article in Nature Chemistry entitled "Ab initio carbon capture in open-site metal-organic frameworks."
During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO2 molecules, but their interactions are still poorly understood. Common force fields typically underestimate by as much as two orders of magnitude the adsorption of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. Here we present a systematic procedure to generate force fields using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field generated for CO2 in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material. The force field describes accurately the chemistry of the open metal sites, and is transferable to other structures. This approach may serve in molecular simulations in general and in the study of fluid-solid interactions.
The Gagliardi Group participates in photo opportunity along with other members of the Chemical Theory Center (CTC) of which Laura is the Current Director!
Working with scientists at the University of Notre Dame in Indiana and at the Christian-Albrecht University in Germany, Department of Chemistry Professor Laura Gagliardi has published a new research article, "Differentiating between Trivalent Lanthanides and Actinides," in the Journal of the American Chemical Society.
These compounds have been synthesized in Professor Thomas E. Albrecht-Schmitt's research group in the Department of Chemistry and Biochemistry and Department of Civil Engineering and Geological Sciences at the University of Notre Dame. They have been investigated with quantum chemical methods by Professor Gagliardi's research group at the University of Minnesota in order to rationalize the differences in their electronic structures.
In addition to Albrecht-Schmitt and Gagliardi, research authors include Daniel Grant from the University of Minnesota, Justin Cross, Matthew Polinski, Eric Villa and Shuono Wang from the University of Notre Dame, Evgeny Alekseev from the Institute of Energy and Climate Research in Germany, and Wulf Depmeier from the Christian-Albrecht University (University of Kiel) in Germany.
The DOE grant Multiconfigurational Quantum Chemical Study of Actinide and Lanthanide Containing Systems has been renewed.
Laura gives a seminar at Caltech on ab initio CO2 Capture and CO2 reduction (Allison's and Nora's work).
We have a new group photo on the home page, and a Ψ photo just for fun!
Mike graduated! Congratulations and we wish you the best of luck in graduate school at Northwestern!
Bess has been awarded the 2012-13 Doctoral Dissertation Fellowship! Congratulations!
The Gagliardi Group is now on Twitter! Follow us! @GagliardiGroup
Photo from a recent group birthday celebration.
Laura, Daniel, Bess, and Allison are at the 243rd ACS Meeting in San Diego.
A newborn who loves Split-CAS from day one! We welcome Francesco Yu Chen Li Manni! Congratulations Dongxia and Giovanni!
The women of the Gagliardi group participated in the Society of Women Engineers' high school outreach event "See yourself in CSE".
Bess and Laura go to the mid term review for the Materials Science of Actinides EFRC.
Allison has been awarded the Louise T. Dosdall Fellowship. Congratulations Allison!
Allison and Laura go to the mid term review for the Carbon Capture and Sequestration EFRC
First year graduate students Joshua Borycz and Laura Fox join the group. Welcome!
Post-doctoral Researcher David Semrouni joins the group. Welcome David!
Department of Chemistry
207 Pleasant Street SE, Minneapolis, MN 55455