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Shreya Verma Receives the Olshansky Graduate Student Travel Award

Shreya Verma has been selected as a recipient of the Olshansky Graduate Student Travel Award.  This recognition will support her participation in the Sanibel Symposium 2025 in St. Augustine, Florida.  At the symposium, Shreya will share her work on the “Exact Formulation of the Localized Active Space Method with Unitary Selective Coupled Cluster”.  

We’re proud of Shreya’s achievement and can’t wait to see her contributions recognized at the Sanibel Symposium.  Congratulations, Shreya!

Aniruddha Seal Awarded the Olshansky Graduate Student Travel Award

We’re excited to announce that Aniruddha Seal has been awarded the Olshansky Graduate Student Travel Award.  Aniruddha will use this award to attend the Recent Advances in Modeling Rare Events (RARE) Meeting 2025 in Khajuraho, Madhya Pradesh, India.  At the RARE Meeting, Aniruddha will present a poster computing kinetics of strongly correlated systems by combining conformational flooding with multi-configurational pair density functional theory.

Congratulations to Aniruddha on this well-deserved recognition!

Romit Chakraborty Joins PsiQuantum to Drive Quantum Innovation

We’re excited to announce that Romit Chakraborty has joined PsiQuantum.  Romit’s expertise and passion for advancing quantum technologies make him a fantastic addition to the team.  His work at PsiQuantum will contribute to groundbreaking advancements in the field, supporting the company’s mission to harness the power of quantum computing for transformative impact.

Congratulations, Romit!  We look forward to seeing all that you’ll achieve on this new journey!

Reunion in Qingdao: A Special Gathering with Former Gagliardi Group Members

Professor Laura Gagliardi and Dr. Mathew Hermes recently reunited with former group members from China during their visit to Qingdao for the 11th Congress of the International Society for Theoretical Chemical Physics.  It was a joyous occasion, as they shared cherished memories and celebrated their professional successes over a delightful dinner.  Reconnecting after so many years reminded them of the strong bonds they built, and the evening was a testament to the lasting mentor-student relationships that transcend both time and distance.

Professor Laura Gagliardi Delivers Opening Plenary Lecture at ACS Smart Materials Conference in Dalian

Professor Laura Gagliardi delivered the opening plenary lecture, titled “Computational Discovery of Metal-Organic Frameworks for a Changing World,” at the Second ACS Smart Materials and Engineering International Conference on October 18 in Dalian, China.  A leading figure in computational and theoretical chemistry, Gagliardi’s presentation highlighted the pivotal role of computational methods in advancing material discovery.  In addition to her lecture, Professor Gagliardi also represented the Journal of Chemical Theory and Computation, where she serves as Editor in Chief.

The conference, organized in collaboration between the American Chemical Society (ACS) and Dalian University of Technology, featured cutting-edge developments in materials science, chemical engineering, and the application of AI in chemistry.

A special issue of ACS Applied Materials & Interfaces will be published, showcasing the key research presented during the event.

Learn more here.

Gagliardi Group Retreat 2024: Fun-Filled Collaboration and Connection at Starved Rock State Park

The Gagliardi Group held its annual retreat at Starved Rock State Park, emphasizing collaboration and innovation. Activities included brainstorming future research directions, bridging subgroups to share skills in Sustainable Energy and Catalysis, and finalizing work for publication. The retreat also offered hiking opportunities and fostered team bonding, strengthening the sense of community among members. It was a fantastic adventure filled with creativity, laughter, and memorable moments that left everyone excited for the year ahead.

Professor Donald Truhlar Visits the Gagliardi Group

The CCTCh Seminar Series recently welcomed Professor Donald Truhlar from the University of Minnesota, who delivered an enlightening presentation on “Multiconfiguration Nonclassical-Energy Density Functional Theory” (MC-NEFT).  The seminar drew enthusiastic participation from students and faculty alike, eager to learn from one of the leading figures in theoretical chemistry.

In addition to the seminar, Professor Truhlar spent time with the Gagliardi Group, whose research focuses on electronic structure and multiconfigurational methods.  This meeting provided a unique opportunity for students to engage with Professor Truhlar on a personal level, exchanging ideas and discussing challenges in their own research.

Congratulations to Ray Zhu on NSF-NRT Graduate Training Award

We are thrilled to announce that Ray Zhu has been selected for the NSF-NRT Graduate Training Award in AI-Enabled Molecular Engineering of Materials and Systems for Sustainability (AIMEMS).

Ray will be joining an elite cohort of students at the Pritzker School of Molecular Engineering, University of Chicago, starting in Autumn 2024.  As part of this award, Ray will receive a $2,500 research allowance and engage in cutting-edge research, professional skill-building, and interdisciplinary collaboration.  The AIMEMS program uniquely prepares students to address global sustainability challenges by integrating molecular engineering, artificial intelligence, and social science.  Through this program, Ray will collaborate with academic, industry, and research leaders, gaining access to world-class facilities like Argonne National Laboratory.

Congratulations, Ray!

Gagliardi Group Collaborates on Cutting-Edge Quantum Healthcare Algorithms

We are excited to announce that the Gagliardi Group, as part of the collaborative team with scientists from qBraid and MIT, has been selected as a performer in Phase 2 of the Wellcome Leap Quantum for Bio program. Our team is working to optimize fragmentation-based hybrid quantum-classical algorithms for healthcare applications, with the ultimate goal of running these algorithms on quantum hardware.

A special congratulations to Ruhee D’Cunha, who is working alongside Kanav Setia of qBraid Co.

Learn more here.

Former Gagliardi Group Researcher Varinia Bernales Develops Safer Chemicals and Advocates for Women in Science

Dr. Varinia Bernales, a postdoctoral researcher in the Gagliardi Group from 2014 to 2018, is making a lasting impact in computational chemistry and advocacy for women in science. Now Lead Research Scientist at UL Research Institutes, Bernales uses her expertise to develop safer chemicals and environmentally friendly materials. Her projects range from creating protective gear for firefighters to designing materials that filter toxic pollutants from air and water.

During her time in the Gagliardi Group, Bernales excelled in green chemistry, contributing to groundbreaking research on nuclear waste recovery and sustainable technologies. Mentored by Dr. Laura Gagliardi, she became a leader in computational methods, advancing projects that bridged experimental and theoretical chemistry.

In addition to her scientific work, Bernales is a strong advocate for women in STEM, mentoring young scientists and volunteering with initiatives like FIRST Robotics. Her dedication to both science and equality continues to inspire the next generation.

We are proud to celebrate Dr. Bernales’ outstanding contributions to both the scientific community and the world.

Read the article here.