September Brings a Surge of Exciting Publications from Our Team
September has been a highly productive month for our research team, resulting in several exciting new publications. We are thrilled to share these latest advancements with you!
Daniel King, now a postdoc at UC Berkeley, along with Bhavnesh Jangid and Matthew Hermes, have submitted a paper showing that the localized active space approach is a promising method to successfully bridge the gap between single molecules and extended solids.
Andrea Darù and Arturo Sauza de la Vega, in collaboration with experimentalists, have studied the spectroscopic and magnetic properties of a homoleptic Fe(IV) ketimide complex.
Abhishek Mitra, who now works at PsiQuantum, has led a study on a hybrid quantum-classical algorithm: the localized active space unitary selective coupled cluster singles and doubles method.
These papers can be read here.
Dr. Hilal Daglar Honored with Koç University’s Academic Excellence Award
Congratulations to Dr. Hilal Daglar on receiving the Academic Excellence Award from Koç University. This recognition highlights her significant achievements and dedication. Well deserved!
Farewell and Best Wishes to Dr. Leon Otis
The Gagliardi Group recently celebrated Leon Otis at a farewell party as he prepares to embark on a new journey. Leon will be joining Rice University as a postdoctoral researcher in the group of James Shee. We are excited to see him begin this new chapter and wish him continued success in his future endeavors!
Gagliardi Group’s Summer Get-together
The Gagliardi Group recently met up at Lake Michigan to enjoy a summer afternoon. They enjoyed chatting, strengthening friendships, and eating great food. It was a refreshing afternoon full of laughter and memorable moments together.
Bhavnesh Jangid has received the Olshansky Graduate Student Travel Award
Bhavnesh will use the travel award to attend the American Conference on Theoretical Chemistry 2024 in Chapel Hill, North Carolina. https://www.actc2024.org/
He will present a poster on his recent work on “Quantum Embedding based approaches for the core-level spectroscopy simulations”. In this work, he had presented the scalable and cost-effective simulation of core IP of large systems with highly expensive methods like EOM-CC.
Congratulations Bhavnesh!
Abhishek Mitra has accomplished the defense of his PhD thesis with success!
 |
 |
 |
 |
Gagliardi Group welcomes Dr. Hilal Daglar to the team
The Gagliardi Group welcomes postdoctoral researcher and CCTCh fellow, Dr. Hilal Daglar, to the team. Welcome Hilal!
Dr. Daniel King successfully graduated on June 1, 2024
Congratulations to our newest Ph.D.! His dedication and hard work have paved the way for a promising future. We wish him all the best as he embarks on his next adventure at the Bakar Institute of Digital Materials for the Planet at UC Berkeley in August.
Shreya Verma Awarded the R. Stephen Berry Memorial/Joseph Loewenthal Fellowship
Congratulations to Shreya Verma who has been awarded the R. Stephen Berry Memorial/Joseph Loewenthal Fellowship for excellence in research by the Department of Chemistry of the University of Chicago. This fellowship will support her during the academic year 2024 – 2025. Shreya is working on quantum embedding and localization on classical computers toward quantum computing.
Abby Pavlicek Chosen as Quad Summer Undergraduate Research Scholar by Hoeft Family Research Fund
Congrats to Abby Pavlicek for being selected as a Quad Summer Undergraduate Research Scholar with the Hoeft Family Research Fund! Abby’s work for the upcoming summer will focus on “Investigating Magnetic Exchange Coupling in Bimetallic Compounds using Localized Active Space Methods”. Her primary research interests include studying organic & transition metal complexes with single and multireference electronic structure methods, and exploring novel quantum computing algorithmic approaches to theoretical chemistry problems.
Mónica Lugo joins Gagliardi Group
We’re thrilled to announce that Mónica Lugo has joined the Gagliardi Group as our new Managing Director. She brings a wealth of experience in administration and a heartfelt dedication to community development.
Before stepping into this role, Mónica served as the Executive Assistant to Maestro Riccardo Muti at the Chicago Symphony Orchestra, where she expertly managed his extensive agenda and fostered global stakeholder relationships since 2017. Additionally, Mónica has led the Alegre Strings Program at Merit School of Music for over a decade, guiding hundreds of students from underserved communities to achieve remarkable success in music and beyond.
With certifications in Net Zero and Sustainability Analysis, along with a Master of Music from Johns Hopkins University, Mónica brings a unique blend of skills and vision to her new position.
Welcome, Mónica!
Daniel King successfully defends his PhD thesis!
Daniel King successfully defended his PhD thesis titled “Developments and Applications of Automated Multiconfigurational Quantum Chemistry.” In August, he will embark on a postdoctoral journey at the Bakar Institute of Digital Materials for the Planet at UC Berkeley. While we will miss Daniel, we eagerly anticipate his future successes.
 |
 |
Art Selected for Journal of Physical Chemistry C
We are happy to share that our recent work on understanding the role of iridium oxide catalysts in oxygen evolution using embedded cluster multireference calculations has been featured on the front cover of The Journal of Physical Chemistry C!
ACS Central Science Publication Featured by PME
Graduate students, Daniel King and Jacob Wardzala, and Laura Gagliardi were recently published in ACS Central Science and featured on the Pritzker School of Molecular Engineering website. We would like to note that this is Jacob Wardzala’s first publication with the Gagliardi Group. Congratulations, Jacob! In their publication, Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations, the group discusses automated multiconfigurational pair-density functional theory (MC-PDFT) calculations, a method they applied to 908 automatically generated organic reactions and found that the automated multiconfigurational approach provided more accurate and/or efficient descriptions than those of DFT and CCSD(T).
Abhishek Mitra Wins IBM-Zerner Graduate Student Award
Abhishek Mitra receives the IBM-Zerner Graduate Student Award from Professor Richard G. Hennig at the 63rd Sanibel Symposium for his poster presentation, Towards Practical Quantum Chemistry on Quantum Computers using Localized Active Spaces. Congratulations, Abhishek!
Joanna Wang passes her candidacy exam
The Gagliardi Group congratulates Joanna Wang for successfully passing her candidacy exam! Joanna’s work focuses on “Unraveling chemical processes through hybrid quantum-classical algorithms with localized wave functions.” Her primary research interests are developing hybrid algorithms for multireference theory and studying chemical reactions with multireference methods. We eagerly anticipate her continued success and contributions to the field. Well done, Joanna!
Gagliardi Group welcomes graduate student Ruijie (Ray) Zhu!
The Gagliardi Research Group welcomes Ruijie (Ray) Zhu to the team.
Gagliardi Group welcomes new staff Researcher in Quantum AI
The Gagliardi Group welcomes, Romit Chakraborty, new Staff Researcher in Quantum AI, to the group.
Gagliardi Research Group welcomes three new graduate students
We are thrilled to introduce our newest Graduate Students to the Gagliardi Research Group: Aniruddha Seal, Ruohe (Brian) Wang, and Ida Vaghefi.
Congratulations to Abhishek Mitra, Shreya Verma, and Mukunda Mandal for receiving Travel Awards
Abhishek Mitra and Shreya Verma received Windt Graduate Student Travel Awards and Mukunda Mandal received the Kharasch Postdoctoral Travel Award.
Pictured: Abhishek Mitra, Shreya Verma, Mukunda Mandal
The Gagliardi Group embarks on a two-day retreat
During the retreat, the group engaged in fruitful discussions about science and participated in collaborative brainstorming.
Congratulations to Bhavnesh Jangid and Jacob Wardzala upon passing their candidacy exams
The Gagliardi Group congratulates Bhavnesh Jangid and Jacob Wardzala on their achievement in passing their candidacy exams! Bhavnesh’s work focuses on the “Development of quantum embedding based methods for efficient and accurate prediction of the core-level spectroscopy” and Jacob’s focuses on “Automated active space selection for systematic multireference calculations in reactivity”. The Gagliardi group wishes you both continued success as you progress in your academic endeavors.
Farewell Announcement: Dr. Arup Sarkar departs from the Gagliardi Group
The Gagliardi Group wishes farewell to Dr. Arup Sarkar as he takes the next steps in his career. We wish you all the best for your future endeavors and have no doubt that you will achieve great success!
Double the Cheers, Double the Joy
The Gagliardi Group celebrates not just one but two group members. We are wishing a very Happy Birthday to Valay Agarawal, our brilliant PhD student, and Soumi Haldar, our dedicated postdoctoral researcher. Here’s to many more moments of working well together and achieving great things!
