Publications – Ka Un Lao

h-index = 26, total citations = 5,202 (source: Google Scholar)

47. C. Villot and K. U. Lao. Electronic structure theory on modeling short-range noncovalent interactions between amino acids. J. Chem. Phys. 158, 094301 (2023).

46. J. A. Tan and K. U. Lao. Generating accurate density matrices on the tangent space of a Grassmann manifold. J. Chem. Phys. 158, 051101 (2023).

45. W. Li, D. Wang, K. U. Lao, and X. Wang. Inclusion complexation of S-nitrosoglutathione for sustained nitric oxide release from catheter surfaces: A strategy to prevent and treat device-associated infections. ACS Biomater. Sci. Eng. 9, 1694 (2023). [Featured on cover]

44. K. C. Ng, T. Adel, K. U. Lao, M. Varmecky, Z. Liu, M. Arrad, and H. C. Allen. Iron (III) chloro complexation at the air-aqueous FeCl3 interface via second harmonic generation spectroscopy. J. Phys. Chem. C 126, 15386 (2022).

43. C. Villot, F. Ballesteros, D. Wang, and K. U. Lao. Coupled cluster benchmarking of large noncovalent complexes in L7 and S12L as well as the C60 dimer, DNA-ellipticine, and HIV-indinavir. J. Phys. Chem. A 126, 4326 (2022). [Featured on cover]

42. H. A. L. Pena, J. M. Shusterman, D. A. Boateng, K. U. Lao, and K. M. Tibbetts. Coherent control of molecular dissociation by selective excitation of nuclear wave packets. Front. Chem. 10, 859095 (2022).

41. M. D. Word, H. A. L. Pena, D. A. Boateng, S. L. McPherson, G. L. Gutsev, L. G. Gutsev, K. U. Lao, and K. M. Tibbetts. Ultrafast dynamics of nitro-nitrite rearrangement and dissociation in nitromethane cation. J. Phys. Chem. A 126, 879 (2022).

40. F. Ballesteros and K. U. Lao. Accelerating the convergence of self-consistent field calculations using the many-body expansion. J. Chem. Theory Comput. 18, 179 (2022).

39. W. Li, D. Wang, K. U. Lao, and X. Wang. Buffer concentration dramatically affects the stability of S-nitrosothiols in aqueous solutions. Nitric Oxide 118, 59 (2022).

38. Z. M. Sparrow, B. G. Ernst, P. T. Joo, K. U. Lao, and R. A. DiStasio Jr. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts. J. Chem. Phys. 155, 184303 (2021). [Selected as a Feature Article, highlighted on the JCP Homepage, featured on the cover of JCP, and selected as an “Editor’s Choice for 2021”]

37. K. Carter-Fenk, K. U. Lao, and J. M. Herbert. Predicting and understanding non-covalent interactions using novel forms of symmetry-adapted perturbation theory. Acc. Chem. Res. 54, 3679 (2021).

36. E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. H. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, and A. I. Krylov. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. J. Chem. Phys. 155, 084801 (2021).

35. F. Ballesteros, S. Dunivan, and K. U. Lao. Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA-ellipticine and buckycatcher-fullerene. J. Chem. Phys. 154, 154104 (2021).

34. M. K. Shehab, K. S. Weeraratne, T. Huang, K. U. Lao, and H. M. El-Kaderi. Exceptional sodium-ion storage by aza-covalent organic framework for high energy and power destiny sodium-ion batteries. ACS Appl. Mater. Interfaces 13, 15083 (2021).

33. K. U. Lao, Y. Yang, and R. A. DiStasio Jr. Electron confinement meet electron delocalization: Non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes. Phys. Chem. Chem. Phys. 23, 5773 (2021). [Selected as a 2021 PCCP HOT Article]

32. K. A. Mason, A. C. Pearcy, K. U. Lao, Z. A. Christensen, and M. S. El- Shall. Non-covalent interactions of hydrogen cyanide and acetonitrile with the quinoline radical cation via ionic hydrogen bonding. Chem. Phys. Lett. 754, 137744 (2020).

31. B. G. Ernst, K. U. Lao, A. G. Sullivan, and R. A. DiStasio Jr. Attracting opposites: Promiscuous ion-pi binding in the nucleobases. J. Phys. Chem. A 124, 4128 (2020).

30. T. Suh, Y. Yang, P. Zhao, K. U. Lao, H.-Y. Ko, J. Wong, R. A. DiStasio Jr., and J. R. Engstrom. Competitive adsorption as a route to area-selective deposition. ACS Appl. Mater. Interfaces 12, 9989 (2020).

29. Y. Yang, K. U. Lao, D. M. Wilkins, A. Grisafi, M. Ceriotti, and R. A. DiStasio Jr. Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases. Sci. Data 6, 152 (2019).

28. 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).

27. 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).

26. 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). (Also read: Cornell Chronicle feature;

25. 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 the cover of JCP]

24. K. U. Lao and J. M. Herbert. A simple correction for nonadditive dispersion within extended symmetry-adapted perturbation theory (XSAPT). J. Chem. Theory Comput. 14, 5128 (2018).

23. 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).

22. 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).

21. 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). (Also read: Cornell Chronicle feature; Inverse feature; ZME Science)

20. 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)

19. 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).

18. K. U. Lao, R. Schäffer, G. Jansen, and J. M. Herbert. Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory. J. Chem. Theory Comput. 11, 2473 (2015).

17. 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 the cover of JPCA (Jan. 15 2015)]

16. Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kús, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Mol. Phys. 113, 184 (2015).

15. R. M. Richard, K. U. Lao, and J. M. Herbert. Understanding the many-body expansion for large systems. I. Precision considerations. J. Chem. Phys. 141, 014108 (2014).

14. R. M. Richard, K. U. Lao, and J. M. Herbert. Aiming for benchmark accuracy with the many-body expansion. Acc. Chem. Res. 47, 2828 (2014).

13. 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”)

12. R. M. Richard, K. U. Lao, and J. M. Herbert. Approaching the complete-basis limit with a truncated many-body expansion. J. Chem. Phys. 139, 224102 (2013).

11. L. D. Jacobson, R. M. Richard, K. U. Lao, and J. M. Herbert. Efficient monomer-based quantum chemistry methods for molecular and ionic clusters. Annu. Rep. Comput. Chem. 9, 25 (2013).

10. R. M. Richard, K. U. Lao, and J. M. Herbert. Achieving the CCSD(T) basis-set limit in sizable molecular clusters: Counterpoise corrections for the many-body expansion. J. Phys. Chem. Lett. 4, 2674 (2013).

9. K. U. Lao and J. M. Herbert. An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method. J. Chem. Phys. 139, 034107 (2013). [Erratum: J. Chem. Phys. 140, 119901 (2014).]

8. K. U. Lao and J. M. Herbert. Accurate intermolecular interactions at dramatically reduced cost: XPol+SAPT with empirical dispersion. J. Phys. Chem. Lett. 3, 3241 (2012).

7. J. M. Herbert, L. D. Jacobson, K. U. Lao, and M. A. Rohrdanz. Rapid computation of intermolecular interactions: Self-consistent polarization plus symmetry-adapted perturbation theory. Phys. Chem. Chem. Phys. 14, 7679 (2012).

6. K. U. Lao and J. M. Herbert. Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory. J. Phys. Chem. A. 116, 3042 (2012).

5. C.-Y. Chiu, P.-J. Chung, K. U. Lao, C.-W. Liao, and M. H. Huang. Facet-dependent catalytic activity of gold nanocubes, octahedra, and rhombic dodecahedra toward 4-nitroaniline reduction. J. Phys. Chem. C. 116, 23757 (2012).

4. K. U. Lao, P.-K. Tsou, T. Lankau, and C.-H. Yu. A computational study of organic polyradicals stabilized by chromium atoms. Phys. Chem. Chem. Phys. 14, 138 (2012).

3. K. U. Lao, T. Lankau, T.-I Fang, J.-W. Zou, and C.-H. Yu. Interstitial water and the formation of low barrier hydrogen bonds: A computational model study. Int. J. Quantum Chem. 112, 1460 (2012).

2. H.-L. Wu, H.-R. Tsai, Y.-T. Hung, K. U. Lao, C.-W. Liao, P.-J. Chung, J.-S. Huang, I-C. Chen, and M. H. Huang. A comparative study of gold nanocubes, octahedra, and rhombic dodecahedra as highly sensitive SERS substrates. Inorg. Chem. 50, 8106 (2011).

1. K. U. Lao and C.-H. Yu. A computational study of unique properties of pillar[n]quinones: self-assembly to tubular structures and potential applications as electron acceptors and anion recognizers. J. Comput. Chem. 32, 2716 (2011).