We are a theoretical and computational research group in the Department of Chemistry at Virginia Commonwealth University. The Lao Group is looking for undergraduate and graduate students interested in developing new methods in theoretical and computational chemistry to join the team! Send Ka Un an e-mail (laoku@vcu.edu) for further information.
NEWS
October 21, 2025: Honored to receive the VCU National/International Recognition Awards (NIRA).
October 10, 2025: The paper titled “Grassmann extrapolation via direct inversion in the iterative subspace” has been published in The Journal of Chemical Physics. This work combines the Grassmann manifold with the direct inversion in the iterative subspace (DIIS) technique to accurately and efficiently extrapolate density matrices in electronic structure calculations. It has also been selected for the 2025 JCP Emerging Investigators Special Collection.
September 10, 2025: Honored to be among 30 VCU faculty recognized with the National/International Recognition Awards (NIRA). NIRA celebrates faculty whose scholarship earns international acclaim-through groundbreaking research, global partnerships, and field leadership-elevating both individual profiles and VCU’s global reputation. The award was recently featured in VCU News.
August 20, 2025: Honored to receive the VCU Outstanding Early Career Faculty Award, grateful for the support and recognition. This Award has been featured in VCU News.
August 4, 2025: The paper titled “Accurate and rapid ranking of protein-ligand binding affinities using density matrix fragmentation and physics-informed machine learning dispersion potentials” has been published in ChemPhysChem as part of the Special Issue: Physical Chemistry in North America. This work shows that GMBE-DM delivers quantum-accurate results for ranking protein-ligand binding affinities within minutes, while D3-ML achieves even higher accuracy in under one second per complex.
July 18, 2025: Honored to receive the VCU Outstanding Early Career Faculty Award this year! I am truly grateful for the support and recognition. I will be accepting the award this August at the VCU Singleton Center.
July 1, 2025: I am excited to share that I have been promoted to Associate Professor with tenure. Over the past six years, I have published 34 papers, secured over $2.6 million in research funding, and received several prestigious honors, including the NSF CAREER Award, the ACS COMP Outstanding Junior Faculty Award, and the VCU Outstanding Early Career Faculty Award. I am deeply grateful to all the students, mentors, and collaborators who have supported me throughout this journey. I look forward to sharing more exciting work in the future. Please stay tuned.
May 13, 2025: Congratulations to my former postdoc, Jake, on starting his position as a tenure-track Assistant Professor at the University of West Florida!
May 9, 2025: Grateful to receive travel grant support from the VCU Institute for Sustainable Energy and Environment (ISEE)!
May 9, 2025: Congratulations to our graduation! Dr. Wang!
April 28, 2025: Our collaborative paper with the Arachchige Lab, “Dopant-induced hexagonal to orthorhombic phase transition in Fe2-xMoxP nanorods and its influence on the electrocatalytic hydrogen evolution reaction”, is published in Chemistry of Materials.
March 25, 2025: Honored to receive the American Chemical Society (ACS) Computers in Chemistry (COMP) Division OpenEye Cadence Outstanding Junior Faculty Award! Grateful for the support and recognition.
March 3, 2025: Honored to receive the Excellence in Scholarship Award from VCU’s College of Humanities and Sciences! Grateful for the support and recognition.
February 26, 2025: Happy to share that I have received the Young Investigator Award at the 64th Sanibel Symposium, the largest annual conference for Theoreticians. This award recognizes one early-career faculty member in the field each year, and I am honored to be selected!
February 19, 2025: My canonical CCSD(T) paper “Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale” published last year in The Journal of Chemical Physics was selected as the JCP Editors’ Choice 2024. Only 76 papers were selected among over 2,343 papers published in 2024 on JCP.
February 13, 2025: I am delighted to share that I have been awarded the Excellence in Scholarship Award from the VCU College of Humanities and Sciences!
January 22, 2025: The NSF CAREER Award has been featured in VCU News.
January 18, 2025: Our collaborative paper with the Tibbetts Lab, “Ultrafast dissociation dynamics of the sensitive explosive ethylene glycol dinitrate”, is published in The Journal of Physical Chemistry Letters.
December 23, 2024: I am thrilled to announce that I have been awarded the NSF CAREER award for our work on integrating Grassmannians with electronic structure theory to advance next-generation quantum chemistry! Since its inception in 1995, the NSF CAREER award has been a prestigious recognition of early-career faculty. I am deeply honored to be the first at VCU to receive this award from the Chemical Theory, Models, and Computational Methods (CTMC) Program and only the fourth VCU recipient from the NSF Division of Chemistry. Wishing everyone a joyful holiday season!
December 20, 2024: The paper titled “Accurate computation of gas binding in the nanoscale porous organic cage CC3 via coupled cluster theory” has been published in Nanotechnology as part of the Special Issue: Focus on Virginia Commonwealth University (VCU). This work presents the first binding dataset, CC3@7, for nanoscale porous organic cages with guest molecules, computed at the local CCSD(T)/CBS level using stringent thresholds.
December 16, 2024: The paper titled “Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale” has been published in Journal of Chemical Physics. This work introduces the first nanoscale canonical CCSD(T)/CBS binding L14 dataset, along with the vL11 dataset featuring even larger complexes at the local CCSD(T)/CBS level using stringent thresholds. The paper has received significant recognition, being selected for the 2024 JCP Emerging Investigators Special Collection, designated as a JCP Featured Article, and highlighted on the JCP Homepage.
December 9, 2024: We are grateful to be awarded the funding from NSF-CHE for working with Katharine Tibbetts in understanding the impact of conformational isomerism on ultrafast molecular dynamics!
December 4, 2024: Our collaborative paper with the Özgür and Arachchige Labs, “Solid-state synthesis of Si1-xGeix nanoalloys with composition-tunable energy gaps and visible to near infrared optical properties”, is published in Nanoscale.
November 21, 2024: Our collaborative paper with the El-Shall Lab, “Formation of complex organics by covalent and non-covalent interactions of the sequential reactions of 1-4 acrylonitrile molecules with the benzonitrile radical cation”, is published in Physical Chemistry Chemical Physics and Featured on Cover.
November 1, 2024: Welcome to our first-year graduate students, Luke Conley, Tammam El Kadri, and Eric Evans, who join our group in Fall 2024!
October 29, 2024: Our collaborative paper with the El-Shall Lab, “Sequential reactions of acetylene with the benzonitrile radical cation: New insights into structures and rate coefficients of the covalent ion products”, is published in Journal of Physical Chemistry Letters and Featured on Cover.
October 21, 2024: The ACS COMP Junior Faculty Award has been featured in VCU News. I am proud to be the first recipient of all three awards from ACS COMP: the Excellent Graduate Student Award in 2015, the Outstanding Postdoctoral Award in 2018, and the Junior Faculty Award in 2025. Exciting news!
October 11, 2024: In addition to previously receiving the ACS COMP Graduate Student Award and Postdoctoral Award, I am honored to now receive the ACS COMP Outstanding Junior Faculty Award. I look forward to presenting my research and accepting the award in Spring 2025 in San Diego.
July 30, 2024: A great summer with our 2024 ACS Project SEED student!
July 8, 2024: The paper, “Accurate and efficient prediction of optical gaps in silicon and germanium nanoparticles using a high-local-exchange density functional”, which accurately and efficiently investigates the optical gaps of nanoparticles, has been published in Chemical Physics Letters.
July 5, 2024: Our collaborative paper with the Arachchige Lab, “Structure- and morphology-controlled synthesis of hexagonal Ni2-xZnxP nanocrystals and their composition-dependent electrocatalytic activity for hydrogen evolution reaction”, is published in ACS Applied Energy Materials.
July 1, 2024: We are grateful to receive the VCU Breakthroughs Fund for a collaboration proposal with Profs. Indika Arachchige and Ümit Özgür!
June 4, 2024: Congratulations to Danyang for being selected for the cover of Analytical Chemistry as part of the ACS Portfolio-Wide Diversity & Inclusion Cover Art Series in 2024!
May 10, 2024: Congratulations to our three graduations! Dr. Ballesteros, Dr. Villot, and Master Wang!
May 9, 2024: The dispersion-corrected MP2 paper with Corey “Improving second-order Møller−Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential.”, is published in The Journal of Chemical Physics. In addition, it has been selected in 2024 JCP Emerging Investigators Special Collection.
May 8, 2024: The ML-corrected aiD dispersion paper with Corey “Ab initio dispersion potentials based on physics-based functional forms with machine learning.”, is published in The Journal of Chemical Physics. In addition, it has been selected in 2024 JCP Emerging Investigators Special Collection, selected as a JCP Editor’s Pick, and highlighted on the JCP Homepage.
April 15, 2024: We are grateful to have received the VCU CHS Seed Award for our proposal focusing on the integration of Grassmannians with quantum chemistry!
March 2, 2024: The GMBE-DM paper with Francisco and Jake “An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices” published last year in The Journal of Chemical Physics was selected as the JCP Editors’ Choice 2023. Only 79 papers were selected among over 2000 paper published in 2023 on JCP.
February 27, 2024: Our collaborative paper with the Tibbetts Lab, “Photodissociation dynamics of the highly stable ortho-nitroaniline cation”, is published in Journal of Physical Chemistry A.
January 18, 2024: Our collaborative paper with the Wang Lab, “Highly efficient CO2 electrochemical reduction on dual metal (Co-Ni)-nitrogen sites”, is published in Journal of Materials Chemistry A.
January 11, 2024: The paper comparing comparison overlapping fragmentation approaches in density matrix construction, “Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM vs. ADMA”, is published in Physical Chemistry Chemical Physics.
December 14, 2023: The paper for building spin contamination-free potential energy surfaces with Grassmannians, “Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians”, is published in Physical Chemistry Chemical Physics.
December 3, 2023: Congrats to Corey for being awarded the VCU Graduate School Dissertation Assistantship in Spring 2024. Well-deserved achievements!
October 16, 2023: Our collaborative paper with the Özgür and Arachchige Labs, “Colloidal synthesis of homogeneous Ge1-x-ySiySnx nanoalloys with composition-tunable visible to near-IR optical properties”, is published in Chemistry of Materials.
September 6, 2023: We are grateful to be awarded the MRI funding from NSF-OAC for acquiring the GPU system for research and education at VCU.
August 25, 2023: Welcome to undergraduate student Ashelyn Kyne who joins our group in Fall 2023!
August 18, 2023: The GMBE-DM paper with Francisco and Jake “An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices”, is published in The Journal of Chemical Physics. In addition, it has been selected in 2023 JCP Emerging Investigators Special Collection, selected as a JCP Editor’s Pick, and highlighted on the JCP Homepage.
August 14, 2023: Our collaborative paper with the Arachchige Lab, “Composition-dependent electrocatalytic activity of Zn-doped Ni5P4 nanocrystals for the hydrogen evolution reaction”, is published in Chemistry of Materials.
August 8, 2023: A great summer with our 2023 ACS Project SEED student!
August 7, 2023: A great 2023 Summit of the Virginia Clean Energy and Catalysis Club (VA CCEC) sponsored by Virginia Commonwealth University, the University of Virginia, and Virginia Tech to bring together researchers to disseminate their recent advances in catalysis and related fields for building collaboration and working towards solutions for our future energy needs.
July 24, 2023: The paper for ML predicting of GDD range-separation parameters using only the Cartesian coordinates “Accurate prediction of global-density- dependent range-separation parameters based on machine learning”, is published in The Journal of Chemical Physics. The model is freely available on GitHub.
July 18, 2023: Congrats to Francisco for being awarded on getting the 2023 Drs. Billy L. Stump and Raphael M. Ottenbrite Fellowship in Chemistry and to Corey for receiving the 2023 Distinguished Chemist Fund. Well-deserved achievements!
June 20, 2023: Welcome to high school student Asia Fairley who joins our group as an ACS Project SEED student in Summer 2023!
June 1, 2023: The paper for open-shell systems using the Grassmann approach with our Postdoc Jake “The Grassmann interpolation method for spin-unrestricted open-shell systems”, is published in The Journal of Chemical Physics.
May 16, 2023: Welcome to high school student Grace Lee who joins our group in Spring 2023!
May 13, 2023: Congratulations to Tony for graduating!
April 7, 2023: Welcome to first-year graduate student Kalana Wickramasinghe who joins our group in Spring 2023!
March 27, 2023: We are grateful to receive the VCU CHS Seed Award for a proposal focusing on first-principles quantum-crystallographic X-ray structure refinement!
March 13, 2023: Our collaborative paper with the Wang Lab, “Inclusion complexation of S-nitrosoglutathione for sustained nitric oxide release from catheter surfaces: A strategy to prevent and treat device-associated infections”, is published in ACS Biomaterials Science & Engineering and Featured on Cover. Our computational investigation perfectly explains the slower rates of the NO release observed experimentally in the presence of the CDs.
February 9, 2023: Our new paper with Corey “Electronic structure theory on modeling short-range noncovalent interactions between amino acids”, is published in The Journal of Chemical Physics.
January 19, 2023: Welcome to undergraduate student Stephen Hennessey who joins our group in Spring 2023!
January 13, 2023: The first paper with our Postdoc Jake “Generating accurate density matrices on the tangent space of a Grassmann manifold”, is published in The Journal of Chemical Physics.
December 15, 2022: Lab is granted a 2023 DOE Mission Science Allocation Award from NERSC!
November 1, 2022: Welcome to a first-year master’s student Arthur Wang who joins our group in Fall 2022!
August 30, 2022: Our collaborative paper with the Allen Lab at OSU, “Iron (III) chloro complexation at the air-aqueous FeCl3 interface via second harmonic generation spectroscopy.”, is published in The Journal of Physical Chemistry C.
August 25, 2022: Ka Un delivered two talks at the ACS Fall 2022 meeting.
August 5, 2022: We are grateful to be awarded the funding from NSF-CHE for working with Indika Arachchige in the development of materials with earth-rich elements for water splitting!
July 14, 2022: Our new paper, Villot et al. “Coupled cluster benchmarking of large noncovalent complexes in L7 and S12L as well as the C60 dimer, DNA-ellipticine, and HIV-indinavir”, is published in The Journal of Physical Chemistry A and Featured on Cover.
July 5, 2022: Congrats to Francisco on receiving an honorable mention for his poster presentation at 52nd MWTCC.
June 3, 2022: Ka Un delivered an invited talk at 52nd MWTCC.
May 13, 2022: Congratulations to Henry for graduating! He will pursue his chemistry Ph.D. at Duke University this Fall!
May 11, 2022: We are grateful to be awarded the funding from NSF-DMR for working with Indika Arachchige and Umit Ozgur to develop high-efficiency light emitters from earth-abundant elements!
May 6, 2022: Congrats to Francisco on getting the Drs. Billy L. Stump and Raphael M. Ottenbrite Fellowship in Chemistry.
April 5, 2022: Our collaborative paper with the Tibbetts Lab, “Coherent control of molecular dissociation by selective excitation of nuclear wave packets”, is published in Frontiers in Chemistry.
April 1, 2022: Welcome to Jake Tan who joins our group as our first postdoc!
March 11, 2022: KUL’s paper with Robert A. DiStasio Jr., “NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts”, has been selected as a 2021 JCP Editors’ Choice article.
February 8, 2022: Our collaborative paper with the Tibbetts Lab, “Ultrafast dynamics of nitro-nitrite rearrangement and dissociation in nitromethane cation”, is published in The Journal of Physical Chemistry A.
January 16, 2022: Congratulations to our undergraduate Henry and Christy who made the Dean’s List for Fall 2021!
December 16, 2021: Lab is granted a 2022 DOE Mission Science Allocation Award from NERSC!
December 15, 2021: Congratulations to Francisco and Corey for passing passing their candidacy exams!
December 9, 2021: Our new paper with Francisco “Accelerating the convergence of self-consistent field calculations using the many-body expansion”, is published in Journal of Chemical Theory and Computation.
December 1, 2021: Our collaborative paper with the Wang Lab, “Buffer concentration dramatically affects the stability of S-nitrosothiols in aqueous solutions”, is published in Nitric Oxide.
November 11, 2021: KUL’s paper with Robert A. DiStasio Jr., “NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts”, is published in The Journal of Chemical Physics, selected as a Feature Article, Highlighted on the JCP Homepage, and Featured on cover.
November 3, 2021: Congratulations to Danyang for passing all her cumulative exams. Her passes included one exam in Physical and one exam in Organic.
September 22, 2021: XSAPT review paper, “Predicting and understanding non-covalent interactions using novel forms of symmetry-adapted perturbation theory”, is published in Accounts of Chemical Research.
August 23, 2021: Q-Chem 5 paper, “Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package”, is published in The Journal of Chemical Physics.
July 1, 2021: We are grateful to receive the VCU Presidential Research Quest Fund (PeRQ) for a collaboration proposal with Prof. Indika Arachchige!
June 1, 2021: Welcome to undergraduate student Henry Childs who joins our group as an REU student in Summer 2021!
May 19, 2021: Welcome to undergraduate student Christy Bouhaidar who joins our group in Summer 2021!
April 28, 2021: Congrats to Tony on getting the 2021 Altria Undergraduate Summer Research Fellowship.
April 19, 2021: Our new paper, Ballesteros et al. “Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA-ellipticine and buckycatcher-fullerene”, is published in The Journal of Chemical Physics.
March 22, 2021: Our collaborative paper with the El-Kaderi Lab, “Exceptional sodium-ion storage by aza-covalent organic framework for high energy and power destiny sodium-ion batteries”, is published in ACS Applied Materials & Interfaces.
March 2, 2021: KUL’s paper with Robert A. DiStasio Jr., “Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes”, is published in Physical Chemistry Chemical Physics and selected as a 2021 PCCP HOT Article.
December 15, 2020: Welcome to undergraduate students Brian Hua and Andy Nguyen who join our group in Fall 2020!
December 11, 2020: Lab is granted a 2021 DOE Mission Science Allocation Award from NERSC.
November 14, 2020: Congratulations to Corey for passing all his cumulative exams. His passes included two exams in Physical and one exam in Inorganic.
June 27, 2020: Our collaborative paper with the El-Shall Lab, “Non-covalent interactions of hydrogen cyanide and acetonitrile with the quinoline radical cation via ionic hydrogen bonding”, is published in Chemical Physics Letters.
June 10, 2020: We are grateful to be awarded the Doctoral New Investigator (DNI) grant from the American Chemical Society-Petroleum Research Fund (ACS-PRF)!
May 16, 2020: Congratulations to Francisco for passing all his cumulative exams in his first year. His passes included two exams in Physical and one exam in Analytical.
May 15, 2020: Welcome to a first-year graduate student Danyang Wang and an undergraduate student Tong Huang who join our group in Spring 2020!
May 8, 2020: Congratulations to Shelbie Dunivan for graduating!
May 4, 2020: Congrats to Tony to be selected for the 2020 VCU Honors Summer Undergraduate Research Program.
March 31, 2020: KUL’s coauthored with Robert A. DiStasio Jr., “Attracting opposites: Promiscuous ion-π binding in the nucleobases”, is published in The Journal of Physical Chemistry A.
February 11, 2020: KUL’s coauthored with Robert A. DiStasio Jr., “Competitive adsorption as a route to area-selective deposition”, is published in ACS Applied Materials & Interfaces.
December 25, 2019: Welcome to first-year graduate students Francisco Ballesteros and Corentin Villot and undergraduate students Emma Schirmer and Shelbie Dunivan who join our group in Fall 2019!
December 17, 2019: Lab is granted a 2020 DOE Mission Science Allocation Award from NERSC.
August 19, 2019: KUL’s coauthored with Robert A. DiStasio Jr., “Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases”, is published in Scientific Data.
Ka Un Lao Research Group 