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All papers authored by Ka Un Lao

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2021 Zachary M. Sparrow

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, Brian G. Ernst

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, Ka Un Lao

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, Robert A. DiStasio

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NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

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Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng

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, Joonho Lee, Yuezhi Mao

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, Narbe Mardirossian, Pavel Pokhilko, Alec F. White

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, Marc P. Coons

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, Adrian L. Dempwolff

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, Zhengting Gan, Diptarka Hait

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, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman and 205 other authors

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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Francisco Ballesteros

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, Shelbie Dunivan

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, Ka Un Lao

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Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene

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Mohammad K. Shehab, K. Shamara Weeraratne

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, Tony Huang, Ka Un Lao

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, Hani M. El-Kaderi

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Exceptional Sodium-Ion Storage by an Aza-Covalent Organic Framework for High Energy and Power Density Sodium-Ion Batteries

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Ka Un Lao

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, Yan Yang, Robert A. DiStasio

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Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes

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2020 Ka Un Lao

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, Yan Yang, Robert DiStasio

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On the Higher-Order Static Polarizabilities and Dispersion Coefficients of the Fullerenes: An Ab Initio Study

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Brian G. Ernst, Ka Un Lao

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, Andrew G. Sullivan

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, Robert A. DiStasio Jr.

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Attracting Opposites: Promiscuous Ion−π Binding in the Nucleobases

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Taewon Suh

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, Yan Yang, Pengyuan Zhao, Ka Un Lao

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, Jonathan Wong, Robert A. DiStasio

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, James R. Engstrom

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Competitive Adsorption as a Route to Area-Selective Deposition

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2019 Kevin Carter-Fenk, Ka Un Lao

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, Kuan-Yu Liu, John M. Herbert

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Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion

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2018 Ka Un Lao

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, Junteng Jia, Rahul Maitra, Robert A. DiStasio

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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

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Ka Un Lao

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, John M. Herbert

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A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

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Xiaopeng Yu

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, Junteng Jia, Shu Xu

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, Ka Un Lao

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, Ramesh K. Ramakrishnan, Maria J. Sanford

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, Sergei I. Nazarenko, Thomas R. Hoye

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, Geoffrey W. Coates

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, Robert A. DiStasio

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Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters

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