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
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 