The Lao group is a computational/theoretical group that focuses on developing and applying new electronic structure models and algorithms based on quantum mechanics, combining concepts and techniques from chemistry, physics, mathematics, and computer science, to study molecules, clusters, and condensed phase systems, ranging from chemistry to biochemistry and materials science. One particular area of emphasis is the accurate and efficient calculation of intermolecular interactions, which is a challenging problem for electronic structure theory. Pir research goal is to develop fast and accurate approaches for gaining a fundamental understanding of the factors governing the drug binding and molecular materials packing in order to provide a basis for the development of new drug binding molecules and functionalized molecular materials. Furthermore, adapting the methodology we are going to develop to the rapid evolution of machine-learning techniques offers a unique opportunity to generate new noncovalent molecular electronics and drug molecules through large-scale computational screening and design since the combination of different strategies to functionalize molecules is seemingly infinite. Our group primarily works with a quantum chemistry software program called Q-Chem, to which we contribute new methods and algorithms. Please visit our research group web page for more information!
K. Carter-Fenk, K. U. Lao, K.-Y. Liu, and J. M. Herbert. Accurate and efficient ab initio calculations for supramolecular complexes: Symmetry-adapted perturbation theory with many-body dispersion. J. Phys. Chem. Lett. 10, 2706 (2019).
D. M. Wilkins, A. Grisafi, Y. Yang, K. U. Lao, R. A. DiStasio Jr., and M. Ceriotti. Accurate molecular polarizabilities with coupled-cluster theory and machine learning. Proc. Natl. Acad. Sci. USA 116, 3401 (2019).
Y. Yang, K. U. Lao, and R. A. DiStasio Jr. Influence of pore size on the van der Waals interaction in two-dimensional molecules and materials. Phys. Rev. Lett. 122, 026001 (2019).
K. U. Lao, J. Jia, R. Maitra, and R. A. DiStasio Jr. On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions. J. Chem. Phys. 149, 204303 (2018). [Selected as a Feature Article, Highlighted on the JCP Homepage, and Featured on cover]
X. Yu, J. Jia, S. Xu, K. U. Lao, M. J. Sanford, R. K. Ramakrishnan, S. I. Nazarenko, T. R. Hoye, G. W. Coates, and R. A. DiStasio Jr. Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters. Nat. Commun. 9, 2880 (2018).
K. U. Lao and J. M. Herbert. Atomic orbital implementation of extended symmetry-adapted perturbation theory (XSAPT) and benchmark calculations for large supramolecular complexes. J. Chem. Theory Comput. 14, 2955 (2018).
S. Xie, L. Tu, Y. Han, L. Huang, K. Kang, K. U. Lao, P. Poddar, C. Park, D. A. Muller, R. A. DiStasio Jr., and J. Park. Coherent atomically-thin superlattices with engineered strain. Science 359, 1131 (2018).
K. U. Lao, K.-Y. Liu, R. M. Richard, and J. M. Herbert. Understanding the many-body expansion for large systems. II. Accuracy considerations. J. Chem. Phys. 144, 164105 (2016). [Selected as a JCP Editors’ Pick and highlighted on the JCP Homepage for the duration of the week of May 16, 2016]
K. U. Lao and J. M. Herbert. Energy decomposition analysis with a stable charge-transfer term for interpreting intermolecular interactions. J. Chem. Theory Comput. 12, 2569 (2016).
K. U. Lao and J. M. Herbert. Accurate and efficient quantum chemistry calculations for non-covalent interactions in many-body systems: The XSAPT family of methods. J. Phys. Chem. A 119, 235 (2015). [Feature Article, ACS Editors’ Choice, and Featured on cover]
K. U. Lao and J. M. Herbert. Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals. J. Chem. Phys. 140, 044108 (2014). [Selected by JCP as an “Editor’s Choice for 2014”]