Piecuch Research Group

News From Around the Globe (2013-2019)

2019

Welcome to the group, Karthik!!
Immediately after his visit to Beijing, Piotr traveled to Shanghai to deliver the inaugural invited Frontier Lecture during the 2nd edition of the international conference entitled "Quantum International Frontiers" (November 18-22, 2019).
During his one-week Xingda Lecture visit to Beijing, Piotr offered a mini-course consisting of three 2-hour lectures to graduate students, postdocs, and faculty of Peking University on the second quantization, many-body perturbation theory, and diagrammatic methods of many-body quantum mechanics.
Piotr was named the Xingda Lecturer by Peking University, China. His Xingda Lecture, which he presented at the College of Chemistry and Molecular Engineering of the Peking University on November 15, 2019, was titled "Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations". Among other theoretical chemists, who have talked in the Xingda Lecture Series, were Professors Jiali Gao (University of Minnesota), David Manolopoulos (University of Oxford), Todd Martinez (Stanford University), William Miller (University of California, Berkeley), Abraham Nitzan (University of Pennsylvania), George Schatz (Northwestern University), Gregory Voth (University of Chicago), and the 2013 Nobel Laureate Arieh Warshel (University of Southern California). Our department has posted a note about Piotr's Xingda Lectureship, which you can read here. College of Natural Science has published a nice article too, which has been followed by a similar news release in MSUToday. The Xingda Lecture Yearbook, which will have information about Piotr and other 2019 Xingda lecturers, is in preparation. For the earlier versions of the Xingda Lecture Yearbook, previous, current, and future Xingda lectures, and related infirmation, please click here. Congratulations, Piotr!
Piotr attended the Workshop on New Methods for Strongly Correlated Electrons organized in Qingdao, China (October 9-13, 2019), during which he delivered an invited lecture.
Our article entitled "Proton Abstraction Mediates Interactions Between the Super Photobase FR0-SB and Surrounding Alcohol Solvent", co-authored by Ilias, Stephen, and Piotr and our departmental collaborators, including Professors Babak Borhan, James E. Jackson, Marcos Dantus, and Gary J. Blanchard and Jurick Lahiri, Mehdi Moemeni, and Jessica Kline, is out (J. Phys. Chem. B 123, 8448 (2019)).
Piotr gave an invited lecture during the Utah Workshop on Quantum Methods in Molecular and Solid-State Theory (Park City, Utah, September 22-27, 2019).
Piotr traveled to Poland, where he presented an invited lecture during the 8th conference in a series "Current Trends in Theoretical Chemistry", which took place in Cracow from September 1 to 5, 2019. His plan was to continue his European trip and relocate to France to speak at the 20th International Conference on Recent Progress in Many Body-Theories in Toulouse (September 9-13, 2019), but his health problems did not allow him to do it. He delivered his invited talk in Toulouse out of his office at MSU over the internet instead.
Right after returning from Norway, Emiliano attended the 2019 MolSSI Software Summer School held at the Texas Advanced Computing Center in Austin (July 21-24, 2019). Emiliano was invited to serve as an instructor responsible for assisting in teaching best practices in software development using Python and helping teach the quantum chemistry software module during the School. Congratulations, Emiliano! Thank you for helping the School organizers. But this is not the end of our summer stories. Emiliano and Stephen are on their way to Pittsburg to attend the School on Stochastic Approaches to Electronic Structure Calculations organized by MolSSI at the University of Pittsburgh from July 29 to August 2. This will provide them with the excellent opportunity to learn more about the various state-of-the-art Quantum Monte Carlo (QMC) methods, including Diffusion QMC, Variational QMC, Full Configuration Interaction QMC, and Auxiliary Field QMC, and the algorithms used to implement them. Have fun, Emiliano and Stephen!
Emiliano, Jun, and Piotr attended the Tenth Congress of the International Society for Theoretical Chemical Physics (ISTCP-X) in Tromsø, Norway (July 11-17, 2019). Emiliano and Jun presented posters and Piotr gave an invited lecture in the symposium entitled "Emergent Electronic Structure Methods". Emiliano's poster presentation "Accurate Electronic Energies by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster and Equation-of-Motion Coupled-Cluster Computations", co-authored by Ilias, Stephen, Jun, and Piotr, was awarded the Best Poster Award sponsored by the Journal of Computational Chemistry and the International Journal of Quantum Chemistry, published by Wiley. Please accept our warmest congratulations, Emiliano!
Piotr attended the 56th Meeting of the International Academy of Quantum Molecular Science (IAQMS) in Menton, France (July 6-7, 2019). Since this was Piotr's first Academy meeting after his election to IAQMS in 2018, he was asked to give a lecture introducing himself to the Academy members. The title of his talk in Menton was "Quantum Chemistry and Physics: My Academic Trajectory and Most Recent Interests."
Stephen and Christy are now husband and wife! Christy, Stephen: Please accept our warmest congratulations. We wish you a lifetime of love and happiness in your wonderful journey together.
Piotr traveled to Telluride, Colorado, where he gave an invited lecture during the TSRC Workshop "New Frontiers in Electron Correlation" (June 10-14, 2019).
Our article entitled "Application of the Coupled-Cluster CC(P;Q) Approaches to the Magnesium Dimer", co-authored by Stephen, Ilias, Jun, and Piotr, published in Molecular Physics and released online on January 8, 2019, has been assigned volume and page numbers (Mol. Phys. 117, 1486 (2019)).
Ilias has been awarded a College of Natural Science Summer Dissertation Continuation Fellowship. Congratulations, Ilias!
Our paper "Accurate Excited-State Energetics by a Combination of Monte Carlo Sampling and Equation-of-Motion Coupled-Cluster Computations", co-authored by Emiliano, Stephen, Jun, and Piotr, has been published in the Journal of Chemical Physics as a Communication (J. Chem. Phys. 150, 111101 (2019)).
Piotr gave an invited lecture in the Department of Chemistry of the University of Michigan in Ann Arbor.
Emiliano gave an outstanding Physical Chemistry Seminar in our department entitled "High-Accuracy Electronic Energetics by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations", summarizing much of his PhD research to date and greatly impressing the audience. Wonderful job, Emiliano!
The previously published College of Natural Science article about Emiliano's Phase-II MolSSI Software Fellowship made the MSU News Twitter post and MSUToday Pride Point (follow go.msu.edu/DtH).
Our New Year good news continue. As mentioned earlier, at the end of 2018, Emiliano learned that he has been awarded a prestigious Phase-II MolSSI Software Fellowship. We have just been informed that our Department has posted a very nice note about Emiliano's success, which can be read here. College of Natural Science has come up with a wonderful article too. Once again, our warmest congratulations, Emiliano!
We started the New Year with great news. Our article entitled "Application of the Coupled-Cluster CC(P;Q) Approaches to the Magnesium Dimer", co-authored by Stephen, Ilias, Jun, and Piotr, has just been published online (Mol. Phys., in press; published online: 8 January, 2019).

2018

Although this may be the last piece of news in 2018, it is a wonderful development that we are very happy about. Emiliano has learned that he has been awarded a high-profile Phase-II MolSSI Software Fellowship, which is an 18-month extension of his previous 6-month Phase-I Fellowship. As previously mentioned, the Phase-I Fellowship has supported Emiliano's doctoral work from July 1 to December 31, 2018. The Phase-II award extends this support until June 30, 2020 or the date of Emiliano's graduation, whichever comes first. Succeeding with Phase I was already a great Emiliano's success. Extending his Phase-I Fellowship to a much longer Phase II is an even larger story, since only the Phase-I Fellows can apply for Phase II by showing significant progress to date and proposing new ideas for an 18-month extension period. This is the first time when these prestigious fellowships have been awarded to an MSU student, so Emiliano is making all of us proud. Congratulations, Emiliano!
Welcome to the group, Arnab!!
Piotr gave an invited lecture during the special teleconference session that was part of the Mainz-Kobe Joint Workshop on "Solving the Full Configuration Interaction Problem", organized at RIKEN Center for Computational Science in Kobe, Japan, from November 26 to 27, 2018.
Piotr visited Virginia Tech, where he gave an invited lecture in the Department of Chemistry and spent some time at the Molecular Sciences Software Institute.
Piotr traveled to Georgia, where he gave a series of invited lectures at the Center for Computational Quantum Chemistry at the University of Georgia, the Department of Chemistry at Emory University, and the Department of Chemistry and Biochemistry at Georgia Institute of Technology.
Our Communication entitled "Approaching Exact Quantum Chemistry by Cluster Analysis of Full Configuration Interaction Quantum Monte Carlo Wave Functions", co-authored by Emiliano, Ilias, Jun, and Piotr, appeared in J. Chem. Phys. 149, 151101 (2018).
Piotr traveled to China, where he gave an invited Frontier Lecture during the international conference "Quantum International Frontiers 2018", organized in Changsha from October 17 to 21, 2018.
Piotr visited North Carolina State University, where he gave an invited lecture in the Department of Chemistry.
Emiliano traveled to Blacksburg, Virginia, to attend the Kickoff Bootcamp for Phase-I MolSSI Software Fellows, which was held at Virginia Tech from July 30 to August 3, 2018. Congratulations, once again, Emiliano, on being awarded the Phase-I MolSSI Software Fellowship!
Piotr gave an invited lecture during the 28th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2018), which was held in Windsor, Ontario from July 15 to 19, 2018.
Piotr traveled to France, where he gave an invited lecture during the international conference "Strong Correlation in Electronic Structure Theory", a satellite symposium to the 16th International Congress of Quantum Chemistry, held in Strasbourg from June 24 to June 27, 2018.
Emiliano, Ilias, Jun, and Stephen presented posters during the 50th Midwest Theoretical Chemistry Conference, which was held at the University of Chicago from June 21 to June 23, 2018. Emiliano won one of the Journal of Physical Chemistry Best Student Poster Awards. Congratulations, Emiliano! Well done, group!
Our group's computational resources have been enriched by a powerful 20-core Dell Precision 7920 workstation with 512 GB RAM and more than 5 TB disk space. We are very excited about it!
Piotr has been elected to the International Academy of Quantum Molecular Science. In its 51-year history, the Academy, headquartered in Menton, France, has inducted only 180 members. Among them are pioneers of quantum theory and molecular quantum science and Nobel Prize winners, including Louis de Broglie, Kenichi Fukui, Gerhard Herzberg, Roald Hoffmann, Martin Karplus, Walter Kohn, William Lipscomb, Rudolph Marcus, Robert Mulliken, Linus Pauling, John Pople, John van Vleck, and Arieh Warshel. Among the activities of the Academy are the organization of International Congresses of Quantum Chemistry and the attribution of medals to young members of the scientific community who have distinguished themselves by important contributions to molecular quantum science. Our Department has posted a note about this newest Piotr's honor, which can be read here. College of Natural Science (CNS) has published a nice announcement too (which could be seen on the CNS website until early 2020), which has been followed by an article in MSUToday (one can also find the College of Natural Science article on the PressReleasePoint website). Congratulations, Piotr!
Piotr gave an invited talk during the joint Annual Workshop on Recent Developments in Electronic Structure Methods (ES18) and Penn Conference in Theoretical Chemistry (PCTC18), organized on the campus of the University of Pennsylvania from June 10 to June 14, 2018.
Piotr traveled to Telluride, Colorado, where he gave an invited lecture during the TSRC Workshop "Low-Scaling and Unconventional Electronic Structure Techniques" (LUEST 2018; June 4-8, 2018).
Emiliano has been awarded a prestigious Phase-I MolSSI Software Fellowship, which will support his doctoral work from July 1 to December 31, 2018. MolSSI, which stands for the Molecular Sciences Software Institute, located at Virginia Tech and funded by NSF, promotes the development of software infrastructure needed to enable the computational molecular science community to tackle important chemistry problems. MolSSI awards competitive fellowships to graduate students and postdoctoral associates in the United States pursuing software development projects. The most recent competition for these awards was exceptionally strong; only 10 out of nearly 50 proposals were selected, placing Emiliano in a very elite group. Our Department has posted a nice note about Emiliano's success, which can be accessed by following this link. College of Natural Science (CNS) has come up with a very nice story too (unfortunately, no longer available on the CNS website), which has been followed by an article in MSUToday (one can also find the College of Natural Science news release on the PressReleasePoint website). Congratulations, Emiliano!
Stephen has again received the Education Merit Award for Excellence in Teaching, this time for the Spring Semester of 2018. Way to go, Stephen!
Piotr visited the Chemical Theory Center at the University of Minnesota, where he gave an invited lecture.
Piotr gave an invited lecture entitled "Toward Exact Quantum Chemistry: High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions" within a Theory Seminar series organized by the National Superconducting Cyclotron Laboratory at Michigan State University.
Piotr attended the international workshop on "Many-Body Perturbation Theories in Modern Quantum Chemistry and Nuclear Physics", held at CEA Saclay in France from March 26 to March 30, 2018, where he delivered two invited lectures. The first of the two lectures, which was also the very first talk of the workshop, was the introduction to the single-reference many-body perturbation theory and its diagrammatic representation. The second lecture given by Piotr focused on the CC(P;Q) methodology and its utility in obtaining high-level coupled-cluster energetics through a combination of the stochastic Monte Carlo and deterministic CC(P;Q) ideas.
Emiliano has been awarded a College of Natural Science Summer Dissertation Continuation Fellowship. Congratulations, Emiliano!
Our newest 20-core Dell Precision 7920 workstation, equipped with 192 GB RAM and more than 4 TB disk space, has just arrived! It is a nice addition to our group's 32-core PowerEdge R910 servers from Dell and other computational resources that we can access at MSU, summarized in a Hardware section of this website.
Piotr visited Washington University in St. Louis, where he gave an invited lecture in the Department of Chemistry.
Piotr traveled to Dallas, Texas, where he gave an invited talk during the 27th Austin Symposium on Molecular Structure and Dynamics (March 3-5, 2018).
Ilias and Eleni have become parents! We are all very happy for you, Eleni, and your baby daughter Maria, Ilias. Please accept our warmest wishes and congratulations.
Stephen passed his second-year oral examination. Congratulations, Stephen!
Despite not appearing until December 20th, 2017, the College of Natural Science (CNS) web story (unfortunately, no longer available on the CNS website) on our work published in the December 1, 2017 issue of Physical Review Letters was the top viewed CNS article in December and among the top views articles for all of 2017! We would like to thank Professor Robert Maleczka, Chair of our department, for letting us know about it.
Our article entitled "Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer", co-authored by Ilias, Nick, Jun, and Piotr, published in the Journal of Physical Chemistry A and released online on December 29, 2017, has been assigned volume and page numbers (J. Phys. Chem. A 122, 1350 (2018)).
Stephen has received the Education Merit Award for Excellence in Teaching for the Fall Semester of 2017. Congratulations, Stephen!
We started the New Year on a high note. The news about our work "Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions", co-authored by Emiliano, Jun, and Piotr and published in the December 1, 2017 issue of Physical Review Letters (Phys. Rev. Lett. 119, 223003 (2017)), which was first posted by the College of Natural Science at MSU, followed by the University Research Highlight note on the DOE's Office of Science homepage, has now been published, in a slightly modified form, by MSUToday. Furthermore, the MSUToday news release has been added to AAAS EurekAlert! (this is our second EurekAlert! news release; the first one, posted in 2007, dealt with our successful coupled-cluster studies of the ⁵⁶Ni nucleus). There already are several other news outlets that feature our story. They can be found, for example, here.

2017

This may be the last news in 2017. Two days before the end of the year, our manuscript entitled "Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer", co-authored by Ilias, Nick, Jun, and Piotr, was accepted for publication in the Journal of Physical Chemistry A. More information about it already in 2018!
After five years of exceptional research work in our group, Ayo has successfully defended his Ph.D. His doctoral defense was fantastic. Ayo - Dr. Adeayo Ajala from now on - is going to join Professor Francesco Paesani's group at the University of California San Diego as a postdoc. Please accept our warmest congratulations, Ayo. The group wishes you many new successes for many years to come.
Our paper entitled "Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions", co-authored by Emiliano, Jun, and Piotr, which proposes a radically new approach to the determination of accurate electronic energies that are numerically equivalent to the results of full CCSDT, full CCSDTQ, etc. calculations, even when higher-than-two-body clusters become significant, which has been accepted for publication in Physical Review Letters, is out (Phys. Rev. Lett. 119, 223003 (2017)). College of Natural Science (CNS) has come up with a very nice story about it (unfortunately, no longer available on the CNS website). The same story has been posted as a University Research Highlight on the DOE's Office of Science homepage (see the University and Stakeholder News, note dated December 21, 2017) and in Phys.org. Our Department has posted a nice note too, which you can read by following this link.
Piotr visited the University of Nevada, Reno, where he gave a lecture in the Department of Chemistry.
Our article entitled "Combining Active-Space Coupled-Cluster Approaches with Moment Energy Corrections via the CC(P;Q) Methodology: Connected Quadruple Excitations", co-authored by Nick, Jun, and Piotr, published in Molecular Physics and released online on July 25, 2017, has been assigned volume and page numbers (Mol. Phys. 115, 2860 (2017)).
Our article entitled "Systematic Design of Active Spaces for Multi-Reference Calculations of Singlet-Triplet Gaps of Organic Diradicals, with Benchmarks against Doubly Electron-Attached Coupled-Cluster Data", co-authored by Jun, Ayo, and Piotr, and our collaborators from the University of Minnesota, Samuel Stoneburner and Professors Donald Truhlar and Laura Gagliardi, appeared in J. Chem. Phys. 146, 164120 (2017).
Our article entitled "Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster Approaches", co-authored by Jun and Piotr, and our collaborators from the Lodz University of Technology and University of Warsaw, Poland, including Ewa Pastorczak, Michal Hapka, and Professor Katarzyna Pernal, is out (J. Chem. Theory Comput. 13, 5404-5419 (2017)).
Piotr traveled to Munich, Germany and Wisla, Poland. While in Munich, he gave an invited talk during the Eleventh Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017; August 27 - September 1, 2017). In Wisla, he delivered an invited lecture during the 15th Central European Symposium on Theoretical Chemistry (CESTC 2017; September 3-6, 2017) honoring Professor Bogumil Jeziorski from the University of Warsaw.
Piotr gave two invited talks at the 254th American Chemical Society National Meeting in Washington, DC (August 20-24, 2017). One of them was to honor Professor Ben Levine from our department, who received one of the Journal of Physical Chemistry Lectureship Awards.
Our article entitled "Combining Active-Space Coupled-Cluster Approaches with Moment Energy Corrections via the CC(P;Q) Methodology: Connected Quadruple Excitations", co-authored by Nick, Jun, and Piotr, has been published online (Mol. Phys., in press; published online: 25 July, 2017).
Ayo attended the 2017 American Conference on Theoretical Chemistry (ACTC 2017) in Boston, Massachusetts (July 16-21, 2017), where he presented a poster on his work with Jun and Piotr on the active-space doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods.
Our article entitled "Femtosecond Real-Time Probing of Reactions MMXVII: The Predissociation of Sodium Iodide in the A 0⁺ State", co-authored by Ilias and Piotr and our departmental collaborators, Professor Marcos Dantus, Gennady Rasskazov, Muath Nairat, and Dr. Vadim V. Lozovoy, published in Chemical Physics Letters and released online on February 9, 2017, has been assigned volume and page numbers (Chem. Phys. Lett. 683, 121 (2017)).
All members of our group attended the 49th Midwest Theoretical Chemistry Conference, which was held at Michigan State University from June 1 to June 3, 2017. Ayo gave a contributed talk and Emiliano, Ilias, and Jun presented posters. Ilias and his collaborator from the Department of Chemical Engineering and Materials Science, Jialin Liu, who is a graduate student in the group of Professor Yue Qi, won one of the Journal of Physical Chemistry Best Student Poster Awards (pictured here). Congratulations, Ilias! Well done, group!
Ilias has received the Education Merit Award for Excellence in Teaching for the Spring Semester of 2017. Way to go, Ilias!
Ilias passed his second-year oral examination. Congratulations, Ilias!
Our article entitled "Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle-One-Hole and Four-Particle-Two-Hole Excitations", co-authored by Ayo, Jun, and Piotr, is out (J. Phys. Chem. A 121, 3469 (2017)).
Ayo gave a superb Physical Chemistry Seminar in our department entitled "Recent Progress in the Electron-Attached, Ionized, and Active-Space Equation-of-Motion Coupled-Cluster Methodologies", summarizing much of his PhD research to date and impressing the audience. Great job, Ayo!
Piotr was selected as the 2017 Lawrence J. Schaad Lecturer in Theoretical Chemistry by Vanderbilt University. The lectureship is named after the late Lawrence Joseph Schaad, who was a professor of chemistry at Vanderbilt University and who remains an icon and inspiration in the field of theoretical chemistry. The lectureship was established by Professor Schaad's wife, Nancy, in tribute to her late husband and his legacy in theoretical chemistry. College of Natural Science (CNS) has posted a note about it, which one could read on the CNS website until early 2020 (one can still find it on the PressReleasePoint website). A similar note has appeared in MSUToday (for a departmental note, please click here). Congratulations, Piotr!
Welcome to the group, Stephen!!
Ayo has been awarded a College of Natural Science Summer Dissertation Completion Fellowship. Congratulations, Ayo!
Our article entitled "Femtosecond Real-Time Probing of Reactions MMXVII: The Predissociation of Sodium Iodide in the A 0⁺ State", co-authored by Ilias and Piotr and our departmental collaborators, Professor Marcos Dantus, Gennady Rasskazov, Muath Nairat, and Dr. Vadim V. Lozovoy, has been published online (Chem. Phys. Lett., in press; corrected proof; published online: 9 February 2017).
Piotr gave an invited talk during the 57th Sanibel Symposium within a special one-day session recognizing the 50th anniversary of Jiří Čížek's 1966 paper on coupled-cluster theory (St. Simons Island, Georgia, February 19-24, 2017). Piotr's talk, given right after the initial presentation by Professor Josef Paldus, focused on the mathematical and physical origins of the exponential wave function ansatz followed by a discussion of the content and significance of the 1966 paper by Professor Jiři Čížek.
Piotr traveled to Goa, India, where he gave an invited lecture during the International Conference "Recent Advances in Many-Electron Theory (RAMET-2017)" on the occasion of Professor Debashis Mukherjee's 70th birthday (February 9-12, 2017).
Ilias gave an excellent Physical Chemistry Seminar in our department entitled "Approximate Coupled-Cluster Methods in the Strongly Correlated Regime", as part of his graduate degree requirements. Way to go, Ilias!
Piotr gave an invited talk during the GAMESS7557SSEMAG Palindromic Birthday Theory Symposium on the occasion of Professor Mark S. Gordon's 75th and Professor Kim K. Baldridge 57th birthdays in Lihue, Hawaii (January 16-18, 2017).

2016

In recognition of his contributions to the chemical sciences and the advancement of the profession, Piotr has been named a Fellow of the Royal Society of Chemistry. College of Natural Science (CNS) has posted a note about it, which one could read on the CNS website until early 2020. A similar note has appeared in MSUToday (for a departmental note, please click here). The story made the December 15, 2016 MSUToday Daily Pride Point (follow go.msu.edu/mKy). One can also find it on the PressReleasePoint website. Congratulations, Piotr!
After five years of impressive and highly productive research work in our group, Nick has successfully defended his Ph.D. His doctoral defense was a truly stellar performance. Nick - Dr. Nicholas Bauman from now on - is going to join Professor Rodney Bartlett's group at the University of Florida as a postdoc. Please accept our warmest congratulations, Nick. The group wishes you many new successes for many years to come.
Ilias had his first Guidance Committee meeting, where he presented important new results for the potential energy curve and vibrational term values of the challenging beryllium dimer obtained using various coupled-cluster methods with triply and quadruply excited clusters, especially methods belonging to the CC(P;Q) family and their completely renormalized and active-space predecessors, tested against the full CCSDT and CCSDTQ data and experiment, demonstrating the utility of the computer codes developed in recent years by Jun and Nick in such applications.
Piotr visited the Department of Chemistry at Rice University, where he gave two lectures, one in the department and another one in the research group of Professor Gustavo Scuseria, who served as his host during the visit.
Piotr gave an invited talk during the EMN Meeting on Computation and Theory (Energy, Materials, and Nanotechnology) in Las Vegas, Nevada (October 10-14, 2016).
Based on exemplary performance as a General Chemistry Lab Teaching Assistant during the 2015-2016 academic year, Ayo has been selected as a recipient of a travel award to be used to support his travel to a conference. Congratulations, Ayo!
Immediately after returning from Seattle, Piotr gave a series of seven lectures in Poland. He gave an invited talk at the 7th Conference "Current Trends in Theoretical Chemistry" in Cracow (September 4-8, 2016). He then lectured at the University of Silesia (on the invitation of Professors Stanislaw Kucharski and Monika Musial), Lodz University of Technology (two lectures on the invitation of Professors Katarzyna Pernal and Piotr Paneth), Wroclaw University of Technology (on the invitation of Professors Szczepan Roszak and Andrzej Sokalski), and University of Warsaw (on the invitation of Professors Bogumil Jeziorski, Lucjan Piela, and Leszek Stolarczyk). He also delivered a special guest lecture for the students and staff of the Adam Mickiewicz High School No. 3 in Wroclaw (on the occasion of the 70th anniversary of establishing the school).
Piotr traveled to Seattle, Washington, where he gave an invited lecture during the International Conference "Theory and Applications of Computational Chemistry 2016 (TACC 2016)" (August 28 - September 2, 2016).
Our article entitled "Coupled-Cluster Interpretation of the Photoelectron Spectrum of Ag₃^-", co-authored by Nick, Jared, and Piotr, is out (J. Chem. Phys. 145, 084306 (2016)).
Emiliano passed his second-year oral examination. Congratulations, Emiliano!
Adeayo, Emiliano, Ilias, Nick, and Piotr attended the Ninth Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX) in Grand Forks, North Dakota (July 17-22, 2016). Adeayo, Emiliano, Ilias, and Nick presented posters and Piotr gave an invited lecture in the symposium entitled "Emerging Methods for Quantum N-body Problem". Piotr also co-organized the largest ISTCP-IX symposium, which was dedicated to Electronic Structure Theory and internally entitled "Advances in Electron Correlation: From Strongly Correlated to Large Systems".
Our article entitled "Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg_n^0,±1, n = 1-7", co-authored by Jared, Jun, and Piotr, and our collaborators from the University of Minnesota (Professor Donald G. Truhlar and Duanmu Kaining) and Brazil (Drs. Orlando Roberto-Neto and Francisco B. C. Machado), appeared in J. Phys. Chem. C 120, 13275 (2016).
Immediately after returning from Washington University in St. Louis, Piotr traveled to Telluride, Colorado, where he gave an invited lecture during the TSRC Workshop "Low-Scaling and Unconventional Electronic Structure Techniques" (LUEST 2016; June 1-5, 2016).
Emiliano and Nick have received Education Merit Awards for Excellence in Teaching for the Spring Semester of 2016. Congratulations, Emiliano and Nick!
May 6, 2016: Further update on Piotr's one-semester visit to Washington University in St. Louis (WUSTL). In addition to a collaboration with Professor Richard Mabbs in the area of photoelectron spectroscopy, Piotr taught a combined, chemistry plus physics, one-semester graduate course entitled "Algebraic and Diagrammatic Methods for Many-Fermion Systems", called CHEM 580 and PHYSICS 580 (Special Topics in Physical Chemistry). This quite unique, advanced, and intense course, offered throughout the entire Spring 2016 Semester, was taken by students at WUSTL, enrolled in CHEM 580 and PHYSICS 580, and, simultaneously, by students at MSU, enrolled in the parallel CEM 993 (Advanced Topics in Quantum Chemistry) class (Ilias was among the MSU students enrolled in CEM 993). What was special about this class is the fact that the real-time, extended, 90-minute morning lectures at WUSTL, offered three times a week throughout the entire Spring 2016 Semester (MWF, 8:30-10:00 am), were video-recorded in high definition by the Teaching Center at WUSTL. They were then made available, on the same day, in the Blackboard system at WUSTL, which the MSU students enrolled in CEM 993 were allowed to access. Only a few hours later, the same lecture videos were released on the main CHEM 580/PHYSICS 580 course website and on YouTube. They can be found on YouTube by searching for 'Chem 580'. Here is the YouTube link to lecture 1. One can access the entire lecture series on YouTube by using the link 'https://www.youtube.com/results?search_query=Chem+580&sp=CAMSAhAB'. The resulting online lecture series of 44 videos, including 39 90-minute lectures, two 50-minute lectures, and one additional 4 hour 50 minute lecture split into three parts, is a rather unique, self-contained, and useful resource for graduate and undergraduate students and researchers interested in learning advanced methods of quantum chemistry and many-body theory. Piotr's video-recorded lectures are traditional chalk and blackboard classes, with students in a classroom following his derivations. They are not staged or pre-recorded, i.e., they are as realistic as any live lecture can be. In fact, students of CEM 993 at MSU attended regular evening MWF classes in our Chemistry Building, where lectures recorded at WUSTL were replayed on large monitors available in Room 323 throughout the entire Spring 2016 Semester. Each of these evening online classes at MSU, run in parallel with the real-time morning classes at WUSTL, was preceded by Skype discussion sessions, where Piotr answered questions regarding lectures, homework assignments, and exams that students of CEM 993 at MSU might have. Thanks to the use of high-definition lecture videos and other online materials, including lecture notes, original and review articles, and elaborate solution keys for homework and exam problems available in the Blackboard system, students at both universities were engaged in the same educational activities, learning advanced quantum chemistry and many-body theory, which are rarely offered at universities in such a comprehensive way, in highly effective manner. Students at both universities attended identical lectures (real-time lectures given by Piotr at WUSTL and video-recorded lectures replayed in a classroom setting at MSU), solved the same sets of homework assignments, and wrote the same midterm and final exams.
Nick has been awarded a College of Natural Science Summer Dissertation Completion Fellowship. Congratulations, Nick!
Our article entitled "Ab Initio Coupled-Cluster and Multi-Reference Configuration Interaction Studies of the Low-Lying Electronic States of 1,2,3,4-Cyclobutanetetraone", co-authored by Jared, Nick, Jun, and Piotr, and our collaborator from the University of North Texas, Professor Weston Thatcher Borden, published in Molecular Physics and released online on December 9, 2015, has been assigned volume and page numbers (Mol. Phys. 114, 695 (2016)).
Piotr traveled to Dallas, Texas, where he gave an invited lecture during the 26th Austin Symposium on Molecular Structure and Dynamics (March 5-7, 2016).
Ayo and Danielle have their first baby! We are all very happy for you and your family, Ayo. Please accept our warmest congratulations.
During his visit at Washington University in St. Louis, Piotr gave two invited lectures. The first one, presented in the Department of Physics, was entitled "Understanding Photochemistry, Multi-photon Ionization, and Photoelectron Spectra with the Equation-of-Motion Coupled-Cluster Theory". The second one, entitled "Utility of New Generations of Coupled-Cluster Methods and Algorithms in the Examination of Catalytic, Structural, and Optical Properties of Gold Nanoparticles", was given in the Department of Chemistry. This increases the total number of talks that Piotr gave at Washington University in St. Louis to four (he gave two lectures in 2014).
Piotr will spend the Spring 2016 semester in the Department of Chemistry at Washington University in St. Louis as a Clark Way Harrison Distinguished Visiting Professor. In addition to collaborative research, Piotr will teach a graduate chemistry and physics course on algebraic and diagrammatic methods for many-fermion systems, similar to our CEM 993 (referred to as CHEM 580 and PHYSICS 580 in the Washington University in St. Louis course listing system).

2015

Piotr traveled to Honolulu, Hawaii, where he gave an invited lecture during the 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem 2015), December 15-20, 2015, and co-organized one of the Pacifichem 2015 symposia. Immediately after returning from the congress, he and Jared attended Jared's official graduation ceremony (Jared defended his Ph.D. in September).
Our article entitled "Ab Initio Coupled-Cluster and Multi-Reference Configuration Interaction Studies of the Low-Lying Electronic States of 1,2,3,4-Cyclobutanetetraone", co-authored by Jared, Nick, Jun, and Piotr, and our collaborator from the University of North Texas, Professor Weston Thatcher Borden, submitted to Molecular Physics, has just been released online (Mol. Phys., in press; published online: 9 December 2015).
Piotr's postdoctoral mentor, collaborator, and friend, Professor Josef Paldus, who is a Distinguished Professor Emeritus in the Department of Applied Mathematics at the University of Waterloo, won the highly prestigious 2015 Neuron Award in Chemistry. Please accept our warmest congratulations, Joe! A very nice video profile, in which Piotr and Professors Rudolf Zahradnik and Pavel Hobza comment on the significance of Professor Paldus' theoretical chemistry research and his wonderful personality, can be found on YouTube.
Welcome to the group, Ilias!!
Emiliano had his first Guidance Committee meeting, where he presented important new results on benchmarking various equation-of-motion coupled-cluster methods with approximate treatments of triple excitations against the full EOMCCSDT and active-space EOMCCSDt data, which he obtained using the recently developed Jun's EOMCC codes.
Nick gave a fantastic Physical Chemistry Seminar in our department entitled "Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Applications to Reaction Profiles and Singlet-Triplet Gaps", summarizing much of his PhD research to date and impressing the audience. Great job, Nick!
Emiliano gave an exciting Physical Chemistry Seminar in our department entitled "The Full Configuration Interaction Quantum Monte Carlo Method", as part of his graduate degree requirements. Way to go, Emiliano!
Piotr visited the Department of Chemistry and the Theoretical Chemistry Institute at the University of Wisconsin - Madison, where he gave an invited lecture.
Piotr gave an invited lecture within the Fall 2015 Seminar Series entitled "Theory of Ultrafast Physical and Chemical Processes" organized by the Center of Research Excellence in Complex Materials at Michigan State University.
Our article entitled "Benchmarking the Completely Renormalised Equation-of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies", co-authored by Jared, Ayo, and Piotr, submitted to a special issue of Molecular Physics honoring Professor Sourav Pal, is out (Mol. Phys. 113, 3085 (2015)).
After five years of great and highly productive research work in our group, Jared has successfully defended his Ph.D. His doctoral defense was a truly stellar performance. Jared - Dr. Jared Hansen from now on - is going to join Professor Paul Zimmerman's group at the University of Michigan as a postdoc. Please accept our warmest congratulations, Jared. The group wishes you many new successes for many years to come.
Piotr gave an invited talk at the 250th American Chemical Society National Meeting in Boston, Massachusetts (August 16-20, 2015).
Ayo, Jared, Jun, and Nick attended the 47th Midwest Theoretical Chemistry Conference, which was held at the University of Michigan in Ann Arbor from June 26 to June 28, 2015. Ayo and Jun presented posters and Jared and Nick gave contributed talks.
One of our most frequently cited articles, P. Piecuch and M. Wloch, "Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian," J. Chem. Phys. 123, 224105-1 - 224105-10 (2005), was identified by Thomson Reuters Web of Science as a Highly Cited Paper. According to Web of Science, as of January/February 2015, this paper received enough citations to place it in the top 1 percent of its academic field (Physics) based on a highly cited threshold for the field and publication year (data taken from Thomson Reuters Essential Science Indicators).
Piotr traveled to China, where he gave an invited lecture during the international conference "Recent Advances in Electronic Structure Theory (RAEST2015)", a satellite symposium to the 15th International Congress of Quantum Chemistry, held in Nanjing from June 1 to June 6, 2015.
Ayo got married. Warmest congratulations, Ayo!
Piotr went to France to attend the international workshop on "Near-Degenerate Systems in Nuclear Structure and Quantum Chemistry from Ab-Initio Many-Body Methods", held at CEA Saclay from March 30 to April 2, 2015, where he delivered an invited lecture on molecular applications of the equation-of-motion coupled-cluster theory.
Jared has been selected to receive a College of Natural Science Summer Dissertation Completion Fellowship. Way to go, Jared!
Jared and Pam have their first baby! We are all very happy for you and your family, Jared! Please accept our warmest congratulations.
Piotr gave three (two invited and one regular) talks at the 249th American Chemical Society National Meeting in Denver, Colorado (March 22-26, 2015).
Emiliano has already satisfied our graduate school cumulative examination requirements, accumulating more than the required points that graduate students in the MSU Chemistry Department must collect by the time of the second-year oral examination, in a little over one semester. Congratulations, Emiliano!
Our close collaborator and friend, Professor Mark Gordon, who is a Frances M. Craig Chair and a Distinguished Professor of Chemistry at Iowa State University, won the highly prestigious 2015 ACS Award in Theoretical Chemistry. Please accept our warmest congratulations, Mark! A very nice article about this wonderful development, written by Elizabeth Wilson and published in C&EN 93(5), 38 (2015), quotes Piotr, who was asked to comment on the significance of Professor Gordon's research for the field of theoretical chemistry (if you have access to C&EN, you can read this article here).
Piotr has been elected a Distinguished Fellow of the Kosciuszko Foundation Collegium of Eminent Scientists, which honors scientists of Polish origin and ancestry who have achieved recognition in the United States. Piotr joins an impressive group of Kosciuszko Foundation Eminent Scientists that includes four Nobel laureates as well as MSU Professors Robert Bandurski, Richard Lenski, and Timothy Zacharewski. College of Natural Science has posted a note about it and a similar article has appeared in MSUToday (for a departmental note, please click here). Congratulations, Piotr!
Our short article entitled "Dealing with Chemical Reaction Pathways and Electronic Excitations in Molecular Systems via Renormalized and Active-Space Coupled-Cluster Methods", co-authored by Marta Wloch (Piotr's former postdoctoral associate, who presently is an Assistant Professor at Oakland University), Jeff Gour (Piotr's former Ph.D. student, who graduated in 2010 and who was an NSF Graduate Research Fellow in our group), Wei Li (Piotr's former postdoctoral associate, who presently is an Associate Professor at Nanjing University), Jesse Lutz (Piotr's former Ph.D. student, who graduated in 2011), and Piotr appeared in AIP Conf. Proc. 1642, 172 (2015).
Welcome to the group, Emiliano!!

2014

Piotr went to Pune, India, where he gave an invited keynote lecture during the Fourtheenth Theoretical Chemistry Symposium (TCS 2014), December 18-21, 2014.
Jun has renewed his postdoctoral appointment with us for another year. Thank you, Jun, for your fantastic contributions to our research and group activities.
Jared gave an exciting Physical Chemistry Seminar in our department entitled "Understanding Photochemistry and Catalysis with Highly Correlated Electronic Structure Methods", summarizing much of his PhD research to date and impressing the audience. Great job, Jared!
Piotr traveled to Santiago, Chile, where he gave an invited lecture during the Tenth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), October 5-10, 2014.
Piotr gave an invited lecture during the Nordita program on "Computational Challenges in Nuclear and Many-Body Physics", which was held in Stockholm, Sweden between September 15 and October 10, 2014 (Piotr attended the program between September 21 and 27).
Our Communication entitled "Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au₃^-", co-authored by Nick, Jared, and Piotr, and our collaborator from the Institute for Molecular Science in Okazaki, Japan, Professor Masahiro Ehara, appeared in J. Chem. Phys. 141, 101102 (2014).
Piotr has been offered and accepted an honorary appointment as Adjunct Professor in the Department of Physics and Astronomy at MSU. Piotr held similar appointments with Physics and Astronomy in the past (from 2003 to 2010). Welcome back, Piotr.
Jun and Nick attended the 2014 American Conference on Theoretical Chemistry (ACTC 2014), which was held in Telluride, Colorado, between July 20 and 25, where they presented two posters on our recent method development work. Shortly before ACTC 2014, Ayo and Nick attended the Second Annual Software-Development Summer School for Computational Chemistry and Materials Modeling, which was held at Stony Brook University between July 8 and 18, 2014, learning programming techniques and tools useful in their research projects.
Piotr gave two invited lectures in the Department of Chemistry at Washington University in St. Louis. The first one was dedicated to cobalt-methyl dissociation and electronic transitions in methylcobalamin, which we studied with the group of Professor Pawel Kozlowski from the University of Louisville. The second one dealt with the renormalized and active-space coupled-cluster methods.
Ayo passed his second-year oral examination. Congratulations, Ayo!
Our article "Performance of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method in Calculations of Excited-State Potential Cuts of Water", co-authored by Jesse Lutz (Piotr's former Ph.D. student, who graduated in 2011) and Piotr, submitted to a special issue of Computational and Theoretical Chemistry entitled "Excited States: From Isolated Molecules to Complex Environments", is out (Comput. Theor. Chem. 1040-1041, 20-34 (2014)).
Nick has been selected to receive a College of Natural Science Summer Dissertation Continuation Fellowship. Way to go, Nick!
Ayo and Nick have been selected as participants of the Second Annual Software-Development Summer School for Computational Chemistry and Materials Modeling, to be held at Stony Brook University between July 8 and 18, 2014 (for a departmental note about it, please click here). Congratulations, Ayo and Nick!
Piotr has been awarded the Outstanding Reviewer Status by Chemical Physics Letters (for a departmental note about it, please click here). He has been in the top 10th percentile in terms of the number of reviews completed for Chemical Physics Letters in the past two years. Keep up the good work, Piotr!
Nick has been awarded the Education Merit Award for Excellence in Teaching in the 2013-2014 academic year. Congratulations, Nick!
Piotr gave three (one invited and two regular) talks at the 247th American Chemical Society National Meeting in Dallas, Texas (March 16-20, 2014).
Jun's and Piotr's paper "Doubly Electron-Attached and Doubly Ionised Equation-of-Motion Coupled-Cluster Methods with Full and Active-Space Treatments of 4-particle-2-hole and 4-hole-2-particle Excitations: The Role of Orbital Choices", submitted to a special issue of Molecular Physics entitled "Proceedings of Molecular Quantum Mechanics 2013" honoring Professor Rodney J. Bartlett, has just appeared (Mol. Phys. 112, 868 (2014)).
Jared went again to the Institute for Molecular Science (IMS) in Okazaki, Japan. He is going to spend four months (almost all Spring 2014 Semester) at IMS working with his host and our close collaborator, Professor Masahiro Ehara, and our group on computational projects in areas of photochemistry and catalysis. He will also give lectures at IMS and at the Quantum Chemistry Research Institute in Kyoto headed by Professor Hiroshi Nakatsuji. Enjoy Japan, Jared!
Ayo gave a great Physical Chemistry Seminar in our department entitled "Effective Fragment Potential and Frozen Density Embedding Theories: Two Approaches to Modeling Environmental Effects", as part of his graduate degree requirements. Way to go, Ayo!

2013

Ayo had his first Guidance Committee meeting, where he presented interesting new results, which he obtained in collaboration with Jared and Piotr, on benchmarking various equation-of-motion coupled-cluster methods, including those based on the CR-EOMCC ideas.
Piotr returned from Brazil, where he gave an invited lecture on the transformative role of theory in understanding multi-photon ionization dynamics of azulene and low-lying excited states of methylcobalamin during the XVIII-th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XVIII), Paraty (Rio de Janeiro), December 1-7, 2013.
Jun and his wife have a new baby boy, Harper. Congratulations, Jun!
Jun will continue working with us for another year! In recognition of his contributions, he has been promoted to an Assistant Professor level. Congratulations, Jun!
Our article "Extension of Coupled-Cluster Theory with a Non-iterative Treatment of Connected Triply Excited Clusters to Three-Body Hamiltonians", co-authored by Piotr and our nuclear theory collaborators, including Professor Robert Roth and members of his group, Sven Binder, Angelo Calci, and Joachim Langhammer, from the Technical University of Darmstadt, Germany, and Dr. Petr Navrátil from TRIUMF in Vancouver, Canada, appeared in Phys. Rev. C (Phys. Rev. C 88, 054319 (2013)).
Our article "Evaluation of Density Functional Methods on the Geometric and Energetic Descriptions of Species Involved in Cu⁺-Promoted Catalysis", co-authored by Nick and Piotr, and our collaborators from the University Fernando Pessoa in Porto, Portugal, Carlos Bernardo and Professor Pedro Silva, was published in J. Mol. Model. 19, 5457 (2013).
Our paper "Aerobic Oxidation of Methanol to Formic Acid on Au₈^-: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations", co-authored by Jared and Piotr, and our collaborator from the Institute for Molecular Science in Okazaki, Japan, Professor Masahiro Ehara, appeared in J. Phys. Chem. A 117, 10416 (2013).
Our article entitled "Determining the Lowest-Energy Isomer of Au₈: 2D, or not 2D", co-authored by Jared, Piotr, and Professor Ben Levine and published in the Journal of Chemical Physics as a Communication, was identified as one of the Top 20 Most Read articles in September 2013 (for a departmental note about it, please click here).
Nick welcomed the newest four legged addition to his family, Maggie.
Our Communication "Determining the Lowest-Energy Isomer of Au₈: 2D, or not 2D" appeared in J. Chem. Phys. 139, 091101 (2013).
Jared's mini donkey had its first baby.
Piotr gave a series of seven lectures in Hungary and Poland, including invited talks at the 8th Congress of the International Society for Theoretical Chemical Physics in Budapest (August 25-31, 2013) and 6th Conference "Current Trends in Theoretical Chemistry" in Cracow (September 1-5, 2013). He also lectured at the University of Warsaw (on the invitation of Professor Bogumil Jeziorski), Jagiellonian University (on the invitation of Professor Jacek Korchowiec), University of Silesia (on the invitation of Professors Stanislaw Kucharski and Monika Musial), and Wroclaw University of Technology (on the invitation of Professors Szczepan Roszak and Andrzej Sokalski).
Piotr gave an invited lecture at the 7th International Conference in a series "Molecular Quantum Mechanics" entitled "Electron Correlation: The Many-Body Problem at the Heart of Chemistry", in honor of Professor Rodney J. Bartlett, which was held in Lugano, Switzerland between June 2 and 7. He also gave two lectures in the Department of Chemistry of the University of Geneva, where he was hosted by Professor Tomasz Wesolowski.
Our Communication entitled "Existence of the Doubly Excited State that Mediates the Photoionization of Azulene", co-authored by Piotr and Jared, and our experimental collaborators from France, David Staedter, Stéphane Faure, and Dr. Valérie Blanchet, appeared in J. Chem. Phys. 138, 201102 (2013).
Jared gave a talk, "Existence of the Doubly Excited State that Mediates the Photoionization of Azulene", at the 45th Midwest Theoretical Chemistry Conference (May 29-31, 2013) at Urbana, Illinois. Nick presented a poster entitled "The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations".
Jun's and Piotr's paper "Doubly Electron-Attached and Doubly Ionized Equation-of-Motion Coupled-Cluster Methods with 4-particle-2-hole and 4-hole-2-particle Excitations and their Active-Space Extensions" appeared in J. Chem. Phys. 138, 194102 (2013).
Congratulations to Nick for passing his second year oral exam! During the exam, Nick presented exciting new results in the area of extending the CC(P;Q) formalism, proposed earlier by Jun and Piotr, to connected quadruple excitations.
Piotr gave three (one invited, one regular, and one contributed) talks at the 245th American Chemical Society National Meeting in New Orleans, Lousiana (April 7-11, 2013).
On the invitation from the Director of the Institute for Molecular Science (IMS) in Okazaki, Japan, Professor Iwao Ohmine, and Professor Masahiro Ehara, Piotr spent February and March in Japan. Piotr's main objective was to continue and further expand our successful collaboration with Professor Masahiro Ehara. During his visit in Japan, Piotr gave six invited lectures at a few different institutions, including, in addition to IMS, Fukui Institute for Fundamental Chemistry at Kyoto University (invited by Professors Keiji Morokuma and Shigeyoshi Sakaki), Catalysis Research Center at the Hokkaido University in Sapporo (invited by Professor Jun-ya Hasegawa), Graduate School of System Informatics in Kobe University (invited by Professor Seiichiro Ten-no), and RIKEN Advanced Institute for Computational Science in Kobe (invited by Professor Kimihiko Hirao). Thanks to generosity of Professor Masahiro Ehara, Piotr was joined in Okazaki for two weeks in March by Jared.
Nick gave an exciting Physical Chemistry Seminar in our department entitled "Explicitly Correlated R12/F12 Methods for Electronic Structure", as part of his graduate degree requirements. Way to go, Nick!
The new year started for us on a high note. Our paper "Electronic Structure of the S₁ State in Methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT Calculations", written in a collaboration with Professor Pawel Kozlowski's group from the University of Louisville, appeared in J. Comp. Chem. 34, 987 (2013).
Welcome to the group, Adeayo!!
Our new group website has finally been turned on. Thank you, Jared and Nick, for helping Piotr in organizing and designing the various pages. We are most grateful to Mr. Chris Pfeffer from the Chemistry Computing and Information Technology support group in our department for preparing the initial templates and advice.