Debmalya Ray, who will graduate in April 2021, publishes his second to last paper on the conductivity of metal-organic frameworks, “Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes” in Chemistry of Materials. Excellent work, Debmalya!
First-year graduate student Teffanie Goh has joined the Gagliardi Group. Welcome, Teffanie!
Matthew Hermes, previously a postdoc in the group, is now Staff Scientist. In this position he will take a leadership role in several projects in the Gagliardi group as well as the Chicago Center for Theoretical Chemistry (CCTCh). Congrats, Matthew!
Paul Calio has joined the group as a postdoc after recently completing his Ph.D. in the Voth group at the University of Chicago. He is interested in multireference electronic structure, molecular dynamics, and metal-organic frameworks. Welcome, Paul!
Postdoc Carlo Alberto Gaggioli has departed the group to begin a postdoc position with the Galli Group at the University of Chicago. We wish you the very best, Carlo!
Graduate student Anushrut Mishra has completed his Master’s degree and will seek new professional opportunities. It has been great to have you in the group, Anushrut!
Laura has been named a 2020 Fellow of the American Association for the Advancement of Science (AAAS) for her “outstanding accomplishments in developing and applying quantum mechanical electronic structure methods to multi-configurational problems in bonding, catalysis, and inorganometallic chemistry.”
Beginning January 2021 Laura will serve as Associate Editor of the Journal of the American Chemical Society (JACS). The new JACS editorial team “aims to be more diverse and representative of the chemistry community” with new appointments in previously underrepresented topical areas.
Laura has participated to the “Interviewing Eminent Scientists” series hosted by the Department of Chemistry, University of Colombo. You may view her interview on Youtube.
First-year graduate students Janey Lin and Arturo Sauza de la Vega have joined the Gagliardi Group. Welcome, Janey and Arturo!
Congratulations to Prachi Sharma, who successfully defended her thesis, “Multiconfiguration Pair-Density Functional Theory (MC-PDFT): Applications to Excited State Transitions and Magnetism,” on October 20. Prachi will start in December a postdoctoral position at the University of Washington, Seattle, performing research with Professor Xiaosong Li. We wish her continuing success!
Laura has joined the University of Chicago as the Richard and Kathy Leventhal Professor in the Department of Chemistry, with appointments in the Pritzker School of Molecular Engineering and the James Franck Institute. She will also direct the Chicago Center for Theoretical Chemistry.
Graduate students Daniel King and Abhishek Mitra have been honored by the Department of Chemistry for earning 4.0 GPAs for the 2019-20 school year. Nice work, Daniel and Abhishek!
Undergraduate Youngsu Shin is a recipient of a University of Minnesota Undergraduate Research Opportunities Program (UROP) grant for fall 2020. He will continue his work with the Gagliardi group on a project titled “Dimerization of linear olefins.” Way to go, Youngsu!
Graduate student Matt Simons, co-advised by Laura and Professor Aditya Bhan, has received the Richard D. Amelar and Arthur S. Lodge Fellowship for Outstanding Collaborative Research in Materials for 2020-21. This award is given to a student whose research interests encompass the overlapping scope of chemistry and chemical engineering and materials science. Award winners must have demonstrated excellence in their areas of interest and a willingness to collaborate with other students and/or research groups. Congrats, Matt!
A postdoctoral position is available in the Gagliardi group to develop quantum algorithms suitable for quantum simulations of many-body problems. The candidate should have a strong background in physical and computational chemistry, and experience with programming and simulating chemical systems. A PhD degree in one of the following areas is required: chemistry, physical chemistry, theoretical chemistry, chemical physics. Please contact Laura Gagliardi at email@example.com.
The Gagliardi group is excited to welcome five summer researchers, including high school students Dominic Greco, Ben Kroul, and Maddy Oakes, undergraduate student Jonathan Fajen(University of Missouri), and incoming graduate student Arturo Sauza de la Vega. Former Gagliardi group graduate student Sam Stoneburner (currently a Visiting Assistant Professor at Messiah College) has returned as Scientific Coordinator for Summer 2020 to provide research and technical support to these researchers.
Graduate student Saumil Chheda successfully defended his qualifying PhD exam on the topic “Computational insights into the catalytic activity of metal-organic framework supported transition metals for olefin oligomerization.” Bravo, Saumil!
Laura has been elected as a Member of the American Academy of Arts and Sciences (AAAS), a 240-year-old organization honoring the country’s most accomplished artists, scholars, scientists, and leaders. The Academy honors people making preeminent contributions to their fields and the world. An induction ceremony is planned for October.
In early April, the Gagliardi group met to discuss the question of how to select research projects. A summary was compiled by graduate student Daniel King.
The DOE Office of Science has published a highlight, “Uranium, Thorium Debut in Dual Aromatic-Antiaromatic Molecule,” about the recently published research from Laura and former postdoc Jing Xie in which they synthesized and characterized the first 2-metallabiphenylene compounds.
Group member Prachi Sharma has received the 2019-20 Overend Award in Physical Chemistry in the theory/computation area. This award honors outstanding physical chemistry graduate student researchers and is named after Professor John Overend who was a physical chemist in the Department of Chemistry from 1960 to 1984. Prachi’s research interests focus on developing novel quantum mechanical methods that can accurately describe electron-electron interactions. She is using these methods to predict chemical properties of actinide-transition metal complexes, which are important for catalysis, study of electronic spectra, and excited state properties of various organic and inorganic molecules.
Several Gagliardi Group members have collaborated on a recent JCTC publication, “Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation.” Postdoc WooSeok Jeong, former graduate student Sam Stoneburner, and Laura designed a project aimed at popularizing CASSCF by making it easier to select good active spaces. In collaboration with first-year graduate student Daniel King, undergraduate Andrew Walker, visiting undergraduate Ruye Li from Tsinghua University, and Professor Roland Lindh from Uppsala University, they developed a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules.
Meet the members of the Gagliardi Group in the video below!
In collaboration with scientists from the Los Alamos National Laboratory, Laura and former postdoc Jing Xie (currently an assistant professor at the School of Chemistry and Engineering, Beijing Institute of Technology, Beijing, China) have synthesized and characterized the first 2-metallabiphenylene compounds, advancing the knowledge of actinide systems that can show unique spectroscopies and reactivities. This work has been published in Nature and featured in Chemistry World and ChemistryViews.
The group welcomes four first-year graduate students: Yogev Gluzman, Daniel King, Anushrut Mishra, and Abhishek Mitra. We are glad to have you with us!
Aleksandr Lykhin has joined the group as a postdoc after recently completing his Ph.D. in the Varganov group at the University of Nevada, Reno. He is interested in spin-forbidden kinetics and catalysis. Welcome, Alex!
Ph.D. candidate Debmalya Ray was recently interviewed by the Department of Chemistry and discussed his latest work.
In a highly collaborative work, researchers were able to report the activation of C2 and C3 alkanes over well-defined, mononuclear iron sites situated within the nodes of a MOF that bear similar nuclearity, oxidation state (+2), and spin state (S=2) to iron centers in certain enzymes that activate alkanes oxidatively. Experiments characterizing the bulk structure of the MOF and its reactivity were performed by Gagliardi group graduate student Matthew Simons (co-advised by Aditya Bhan), and Jenny Vitillo, Ph.D., Gagliardi group postdoc (co-advised by Connie Lu), performed the synthesis and quantum mechanical characterization of the material. This study has recently been reported in the Journal of the American Chemical Society.
Laura participated to the 5th Solvay Conference on Chemistry – Computational Modeling: From Chemistry to Materials to Biology. She gave a statement on “Modeling functional materials with electronic structure theories.”
Dragan Conić, a Ph.D. student at the Department of Chemistry at KU Leuven in Belgium, joins the group as a visiting scholar during Fall 2019 to collaborate with Gagliardi Group members on a computational study of metal-organic frameworks (MOFs). Welcome, Dragan!
Three papers were accepted in the first week of August:
- Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
- Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
- Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides
Congratulations Carlo, Matt. and Riddhish!
Laura has been elected as a member to the International Academy of Quantum Molecular Science (IAQMS). The IAQMS is an international scientific society, covering applications of quantum theory, including chemistry and chemical physics. IAQMS members are chosen because of their distinguished scientific work, and their leadership in the application of quantum mechanics to the study of molecules and macromolecules.
The 7th Annual OpenMolcas Developers’ Workshop took place on June 12-14, 2019 at the University of Minnesota. The workshop consisted of a mixture of technical and scientific reports from Molcas developers, scientific perspectives from Molcas users, and discussion sessions. Many Gagliardi group members presented, including Carlo Alberto Gaggioli, Matthew Hermes, Riddhish Pandharkar, Thais Scott, and Prachi Sharma. The workshop was sponsored by Molcas and by the Inorganometallic Catalyst Design Center. It was hosted by the Minnesota Supercomputing Institute.
On June 11, graduate student Sam Stoneburner successfully defended his doctoral thesis, “Accurate quantum mechanical study of singlet-triplet gaps in organic radicals and of metal catecholates for air separation in metal organic frameworks.” Dr. Stoneburner will head next to a faculty position at Messiah College in Pennsylvania. Congratulations, Sam!
Eight undergraduate students are participating in the 2019 Summer Theoretical Chemistry Research Fellowship program, hosted by the Chemical Theory Center (CTC), including 4 in the Gagliardi Group – Janey Lin (Mount Holyoke College), Erica Mitchell (Taylor University), Samuel Powell (Ohio Northern University), and Claire Shugart (Carlton College).
High School student Maddy Oakes has joined the group this summer and will primarily work on understanding noncovalent interactions in supramolecular systems. Welcome, Maddy!
Meagan Oakley has joined the group as a postdoc. She recently completed her Ph.D. in Computational Chemistry at the University of Alberta. Welcome, Meagan!
Laura has been awarded a prestigious McKnight Presidential Endowed Chair by University President Eric Kaler. This is one of the University’s highest faculty awards. It acknowledges the critical contributions of important University faculty who have distinguished themselves and their departments in the missions of research, education, and public engagement.
Undergraduate Michelle Anderson graduated on May 10. She is now off to graduate school at the University of California, Berkeley. We wish her all the best!
Ph.D. student Eva Vos of the Department of Chemistry at Universidad Autonoma de Madrid in Spain, joins the group as a visiting scholar during Summer 2019 to collaborate with Gagliardi Group members. Welcome Eva!
Fourth-year graduate student Prachi Sharma has been awarded a highly competitive Doctoral Dissertation Fellowship for the 2019-20 academic year. Prachi’s research interests focus on developing novel quantum mechanical methods that can accurately describe electron-electron interactions. She is using these methods to predict chemical properties of actinide-transition metal complexes, which are important for catalysis, study of electronic spectra and excited state properties of various organic and inorganic molecules.
Benjamin Yeh, co-advised by Laura Gagliardi and Aditya Bhan, has received a fellowship in the highly competitive National Science Foundation (NSF) Graduate Research Fellowship Program (GRFP). His research focuses on measuring the kinetics and determining the reaction mechanism for the oligomerization of propenes and butenes on nickel-based metal-organic frameworks through experiment and computation.
Group member Sam Stoneburner has received the 2018-19 Overend Award in Physical Chemistry in the theory/computation area. This award honors outstanding physical chemistry graduate student researchers and is named after Professor John Overend who was a physical chemist in the Department of Chemistry from 1960 to 1984.
On March 19 Laura gave the 32nd Annual Coulson Lecture at the Center for Computational Quantum Chemistry at the University of Georgia. She received the plaque from Professor Henry F. Schaefer III.
Graduate student Thais Scott published her first paper as a member of the group, “A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine.” Congratulations!
Former graduate student Joshua Borycz has accepted a position as STEM Librarian at Vanderbilt University. In this role he will be an advocate for library services to scientific researchers. In addition to teaching both graduate and undergraduate students how to conduct research more efficiently and how to organize and store research data, he will perform research to determine what tools and practices will most help faculty and students succeed in their coursework and research. Congratulations, Josh!
Postdoc Davide Presti will soon return to Europe. It has been great to have you in the group and we wish you the best!
Jing Xie, a postdoc in the group, will soon depart to begin a faculty position at the Department of Chemistry and Chemical Engineering at Beijing Institute of Technology in Beijing, China. We wish you the very best, Professor Xie!
Former graduate student Allison Dzubak has accepted a faculty position at Bowdoin College. Congratulations, Professor Dzubak!
Navneet Khetrapal, who recently completed his Ph.D. in Computational Chemistry at the University of Nebraska-Lincoln, has joined the group as a postdoc. Welcome, Navneet!
Laura has received the 2019 Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society (ACS). She was honored “for her contributions to the development of quantum chemical methods and their application to multireference systems containing metals, relevant to catalysis, and excited states.” With this award the Physical Chemistry Division of the American Chemical Society recognizes the most outstanding scientific achievements of members of the Division. The 2019 recipients will be honored at the fall 2019 ACS National Meeting in San Diego.
Second-year graduate students Riddhish Pandharkar, Thais Scott, and Jacob White passed their preliminary examinations. Congratulations to the three of them!
Dr. Jenny Vitillo will start her independent position as assistant professor at the Università dell’Insubria, Italy. We are sorry to see her go, but this is terrific! Wishing you all the best, Jenny. Keep us posted with your successes.
The group welcomes two graduate students: Saumil Chheda and Benjamin Yeh. We are glad to have you with us.
Graduate student Sam Stoneburner’s recent paper, “Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening”, was selected as the cover feature for the latest issue of the Journal of Physical Chemistry C.
The Department of Chemistry honored its 2017-18 Outstanding Teaching Assistants and scholars on September 6, 2018. Riddhish Umesh Pandharkar (co-advised by Chris Cramer) received an Honorable Mention for his outstanding work as a Teaching Assistant. Congrats Riddhish!
Undergraduate researcher Michelle Anderson participated in the Summer Undergraduate Research Fellowship (SURF) program at NIST Boulder. While there, she worked on comparisons of different force fields for viscosity simulations of small molecules. The SURF Program is designed to inspire undergraduate students to pursue careers in STEM through a unique research experience that provides an opportunity to gain valuable, hands-on experience, working with cutting edge technology in one of the world’s leading research organizations. Congratulations to Michelle.
It was wonderful having the summer undergraduates participate in the Gagliardi, Truhlar, and Goodpaster groups! On August 10, Jan Kadlec (Charles University, Prague), Hung Vuong (Grinnell College, Grinnell, IA), and Elizabeth Smithwick (Duke University, Durham, NC) successfully completed the 2018 Summer Undergraduate Research Fellowship in Computational and Theoretical Chemistry sponsored by CTC, ICDC, and NMGC.
The Gagliardi group is excited that the Inorganometallic Catalyst Design Center has received a $12 million grant over four years from the U.S. Department of Energy to continue leading the discovery of a new class of materials used in energy research.
On June 22, Gagliardi group graduate student Soumen Ghosh (co-advised by Chris Cramer) successfully defended his doctoral thesis, “Static and Dynamic Charge and Energy Transport in Organic Electronics.” Dr. Ghosh will head next to a postdoctoral position at the Max Planck Institute to work with Frank Neese. We wish him all the best as he transitions to his next professional undertaking!
Dr. Xin-Ping Wu, a postdoctoral scholar co-advised by Don Truhlar, has proposed that metal–organic frameworks (MOFs) containing cerium would also be good photocatalysts. This work, supported by the Nanoporous Materials Genome Center, shows the power of theory in engineering the electronic properties of functional nanoporous materials.
The theory faculty are happy to welcome three undergraduate students to Minnesota as participants in the 2018 Summer Undergraduate Theoretical Chemistry Research Fellowship sponsored by the Chemical Theory Center (CTC), Inorganometallic Catalyst Design Center (ICDC), and the Nanoporous Materials Genome Center (NMGC) within the Department of Chemistry. They are here for 10 weeks (June-August) and will conduct research in theoretical chemistry. Elizabeth Smithwick (Duke University, Durham, NC) is working in the Goodpaster group, Jan Kadlec (Charles University, Prague) is working in the Gagliardi group, and Hung Vuong (Grinnell College, Grinnell, IA) is working in the Truhlar group. Welcome to all of you and we wish you the best with your summer research experience.
On May 7, Laura received the Medal of Science Academy from the University of Bologna, her Alma Mater.
Dr. Bess Vlaisavljevich and Dr. Varinia Bernales, two previous members of the Gagliardi group, visited our group on May 25. Dr. Vlaisavljevich is now assistant professor at the University of South Dakota and Dr. Bernales has just started working for Dow Chemical Company, in Midland, Michigan. We are very proud of you!
On May 30, Laura gave a lecture at the ICS Symposium Honoring the 2018 Wolf Prize Laureates in Chemistry. During the symposium she was admitted to Honorary Membership of the Israel Chemical Society.
Laura has been honored with a prestigious Humboldt Research Award from the Alexander von Humboldt Foundation, which will enable her to conduct research with scientists in Germany in 2019.
Thais Scott, first-year graduate student, is one of six students honored through the National Science Foundation’s Graduate Research Fellowship Program. This is quite an accomplishment!
The Nanoporous Materials Genome Center (NMGC), a multi-institution collaboration led by the University of Minnesota, received a four-year continuation of its funding, effective September 1, 2017. Laura is the founding Director of NMGC and continues as a member of the Center.
The collaborative work of several members of the University of Minnesota’s Inorganometallic Catalyst Design Center (ICDC), an article titled “C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level,” was recently featured in the journal ACS Catalysis.
The group welcomes Matthew Hermes, most recently a postdoc in the Scuseria Group at Rice University in Houston, TX, as a postdoc.
WooSeok Jeong, most recently of the Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, has joined the group as a postdoc.
On January 29-31, Laura, grad student Matt Simons, and postdocs Jenny Vitillo and Jingyun Ye attended the New Challenges in Heterogeneous Catalysis conference at KAUST. Laura gave a talk on “Computationally Guided Discovery of Metal-Decorated Metal–Organic Frameworks Active for Catalysis,” and Jingyun won one of the prizes at the poster competition with a poster titled “Computational Study of MOF-Supported Metal Catalysts for Ethylene Dimerization.”
Former graduate student Chad Hoyer has accepted a postdoctoral position in the research group of Xiaosong Li in the Department of Chemistry at the University of Washington. Great news!
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.
The group welcomes three first-year graduate students: Riddhish Umesh Pandharkar (co-advised by Chris Cramer), Thais Scott, and Jacob White. 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. 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.
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.
On September 15, graduate student Chad Hoyer (co-advised by 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.
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!
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 (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, 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 Chris Cramer. Congratulations, Soumen!
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 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 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 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 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 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 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.
Laura has been elected a Fellow of the American Physical Society.
Jingyun Ye joined the group as a postdoctoral researcher. She is co-advised by Laura, 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. 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 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, demonstrates a novel strategy to install uniform heterobimetallic single sites within a metal-organic framework (MOF).
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 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 has been named an associate editor for Journal of Chemical Theory and Computation.
Welcome to Xin-Ping Wu, who joins the group as a postdoc. He is co-advised by Don Truhlar.
Joshua Borycz successfully defended his thesis, “Computationally Driven Characterization of Magnetism, Adsorption, and Reactivity in Metal-Organic Frameworks.” Congratulations, Dr. Borycz!
Laura 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 two new postdocs in the Gagliardi group, Hakan Demir (co-advised by Chris Cramer) and Bo Yang (co-advised by 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!
Laura 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.
A collaborative team of researchers that includes Laura, 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.
The Spring 2016 issue of the Frontiers in Energy Research newsletter features the work of the Inorganometallic Catalyst Design Center, of which Laura 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 gave a talk, “Multireference Methods for Excited-States and Transition-Metal Containing Systems,” at University of Illinois at Urbana-Champaign.
Laura 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!
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.
The Gagliardi and Cramer groups recently elucidated the mechanism of a single-site nickel catalyst synthesis and the catalytic activity thereof in an article published in the Journal of the American Chemical Society.
Laura 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.”
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.”
Joshua Borycz, graduate student, received a separate $600 travel award as part of his Doctoral Dissertation Fellowship (DDF). 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, 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. Laura 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 and the Minnesota Supercomputer Institute’s Mesabi supercomputer.
The Inorganometallic Catalyst Design Center (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. Congratulations, Sam!
Laura, 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 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.
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.
Laura 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 has her first two Ph.D. students graduate from the University of Minnesota: Allison Dzubak and Bess Vlaisavljevich. Congratulations to all!
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!
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!
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.
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 and postdoctoral associate Konstantinos Vogiatzis attended the 249th American Chemical Society (ACS) meeting in Denver, where both gave multiple talks.
Laura 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. Great work, Allison, Sam, and Nora!
The leadership team of the Inorganometallic Catalyst Design Center (Director Laura Gagliardi, Deputy Director Joe Hupp, Managing Director Jody Kaplan, and Scientific Coordinator Laura 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!
Postdoc Samuel Odoh and graduate student Gary D. Bondarevsky’s exciting work on uranyl uptake by proteins has just been published in the Journal of the American Chemical Society. Congratulations Sam and Gary!
Laura explains her research work on modeling chemical processes for renewable energies to non-specialists.
Laura gave a seminar at the University of Wisconsin Eau Claire and visited former group member Nora Planas, who is now an assistant professor at Eau Claire. It was great to see you, Nora!
Thank you members of the Gagliardi group for your awesome work at the Kick-off meeting of ICDC !
Congratulations to Chad Hoyer on being selected as one of this year’s Excellence in Graduate Studies fellowship recipients.
Laura 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 positions at the Max Planck Institute, Stuttgart, Germany.
Laura gave two talks at the American Chemical Society National Meeting in San Francisco, CA, and Giovanni Li Manni presented a poster.
Laura talks about the University of Minnesota EFRC ICDC in the July issue of Energy Frontiers Research Centers Newsletter.
A collaborative effort between the experimental research group of Suzanne Bart at Purdue University, and the Gagliardi group has shown significant progress in using redox-active ligands to engage multielectron reactivity in uranium in analogy to transition metal. Participating in the study were postdoc Samuel Odoh and graduate student Yiyi Yao, and several students from Purdue University.
Laura gave a talk at the Gordon Research Conference ‘Computational Chemistry’ in West Dover, VT.
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.
Laura 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, 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!
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.
Rebecca Carlson receives a NSF research fellowship. Congratulations!
In a recent Journal of the American Chemical Society (JACS) communication, two members of the Gagliardi 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.
In a recent Nature Chemistry publication, two Gagliardi group postdocs, 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.
February , 2014
Gagliardi group research was featured on the February 5 cover of the Journal of the American Chemical Society. The 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 work is a collaboration between the groups of Laura Gagliardi, Connie Lu, 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.
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.
Allison Dzubak has received a 2014 American Chemical Society Chemical Computing Group Excellence Award for Graduate Students.
Rémi Maurice moves back to Nancy, France. He received a permanent positon as Researcher at CNRS France. Congratulations Rémi and good luck!
Samuel Odoh has joined the group as a postdoctoral associate. Welcome, Sam!
Laura gave two talks at the ACS National Meeting in Indianapolis, IN.
Collaborative research by the Gagliardi group and Connie Lu group was highlighted in the September 2 issue of Chemical & Engineering News.
The group had a celebration for Alison McManus’ and Remi Maurice’s papers and farewell party for undergraduate Vitor Ribeiro who is going back to Brazil.
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.
Laura gave a talk on the nanoporous materials genome at the Energy Frontier Research Centers and Materials Genome Initiative PI Meeting in Washington, DC.
Laura gave a talk on the catalysis genome at the The Materials Genome Initiative Grand Challenges Summit in Rockville, Maryland.
Emmanuel Haldoupis has joined 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.
Laura gave a talk at the Gordon Conference on Electron Distribution and Chemical Bonding, Les Diablerets, Switzerland, June 2-7.
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 gave two lectures at Humboldt University Berlin on May 27 and 28.
Vitor Ribeiro, an undergraduate from Brazil, will perform summer research in our group during the period of May 13 – July 26.
Research from the Nanoporous Materials Genome Center focused on the reactivity potential of metal-organic frameworks has been published in the Journal of the American Chemical Society.
Laura gave a talk at the Heavy Element Contractor Meeting sponsored by the US DOE Office of Basic Energy Sciences.
Laura visited 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.”
Laura, Prof. Connie Lu, graduate student Paul “Alex” Rudd, undergraduate Shengsi “Mike” Liu, postdoc 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 in a recent publication entitled, “Multiple Metal Bonds in Iron-Chromium Complexes.”
Donxia Ma and Giovanni Li Manni visited Pacific Northwest National Laboratory (PNNL) last week.
Laura gave a seminar at Texas A&M University on February 20.
David Semrouni gave a seminar at the Chemical Theory Center. Great job, David!
Laura gave a seminar at the Center for Nanostructure Applications at the University of Minnesota. Watch the video.
Laura gave a seminar at the University at Buffalo on February 8.
Giovanni Li Manni successfully 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. Congrats, Bess!
Laura has been been invited to join the JACS Editorial Advisory Board for a three year term starting on January 1, 2013.
The University of Minnesota received $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. Laura will serve as the director of the Nanoporous Materials Genome Center, which was funded with $8.1 million over five years as a DOE Center for Materials or Chemical Science Software Innovation. The center will develop and use high-end computational tools to characterize and predict the performance of millions of advanced materials at the nano scale.
Members of the Gagliardi group recently publised an 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.
Working with scientists at the University of Notre Dame in Indiana and the Christian-Albrecht University in Germany, Laura has published a new research article, “Differentiating between Trivalent Lanthanides and Actinides,” in the Journal of the American Chemical Society. These compounds were synthesized in the Albrecht-Schmitt group at Notre Dame and were investigated with quantum chemical methods in order to rationalize the differences in their electronic structures by Gagliardi group member Daniel Grant.
Laura gave a seminar at Caltech on ab initio CO2 Capture and CO2 reduction (based on the work of group members Allison Dzubak and Nora Planas).
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 Vlaisavljevich has been awarded the 2012-13 Doctoral Dissertation Fellowship! Congratulations!
The Gagliardi Group is now on Twitter! Follow us! @GagliardiGroup
The women of the Gagliardi group participated in the Society of Women Engineers’ high school outreach event “See yourself in CSE”.
Bess Vlaisavljevich and Laura participated to the mid term review for the Materials Science of Actinides EFRC.
Allison Dzubak has been awarded the Louise T. Dosdall Fellowship. Congratulations, Allison!
Allison Dzubak and Laura attended the mid term review for the Carbon Capture and Sequestration EFRC.