K. Lao

发表

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Yang Yang, Andrea Grisafi, Michele Ceriotti, 2018, Proceedings of the National Academy of Sciences.

Understanding the many-body expansion for large systems. II. Accuracy considerations.

Ryan M. Richard, John M. Herbert, Ka Un Lao, 2016, The Journal of chemical physics.

Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods.

J. Herbert, K. Lao, 2015, The journal of physical chemistry. A.

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

J. Herbert, K. Lao, 2018, Journal of chemical theory and computation.

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

J. Herbert, Kuan-Yu Liu, K. Lao, 2019, The journal of physical chemistry letters.

A computational study of organic polyradicals stabilized by chromium atoms.

C. Yu, K. Lao, Timm Lankau, 2012, Physical chemistry chemical physics : PCCP.

Approaching the complete-basis limit with a truncated many-body expansion.

J. Herbert, K. Lao, R. M. Richard, 2013, The Journal of chemical physics.

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. Jia, K. Lao, Robert A. DiStasio, 2018, The Journal of chemical physics.

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes.

J. Herbert, K. Lao, 2018, Journal of chemical theory and computation.

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.

J. Herbert, K. Lao, 2014, The Journal of chemical physics.

Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters

J. Herbert, Leif D Jacobson, K. Lao, 2013 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Non-covalent interactions of hydrogen cyanide and acetonitrile with the quinoline radical cation via ionic hydrogen bonding

M. S. El-shall, K. Lao, Kyle A Mason, 2020 .

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

M. Ceriotti, Andrea Grisafi, D. Wilkins, 2019, Scientific Data.

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions.

J. Herbert, K. Lao, 2016, Journal of chemical theory and computation.

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

J. Herbert, K. Lao, 2012, The journal of physical chemistry. A.

A comparative study of gold nanocubes, octahedra, and rhombic dodecahedra as highly sensitive SERS substrates.

Jer‐Shing Huang, K. Lao, Michael H. Huang, 2011, Inorganic chemistry.

Facet-Dependent Catalytic Activity of Gold Nanocubes, Octahedra, and Rhombic Dodecahedra toward 4-Nitroaniline Reduction

K. Lao, Michael H. Huang, Chun-Ya Chiu, 2012 .

Erratum: “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)]

J. Herbert, K. Lao, 2014 .

Inclusion Complexation of S-Nitrosoglutathione for Sustained NO Release and Reduced Device Infection

K. Lao, Danyang Wang, Wu Li, 2022, bioRxiv.

Iron(III) Chloro Complexation at the Air–Aqueous FeCl3 Interface via Second Harmonic Generation Spectroscopy

H. Allen, K. Lao, Zuqin Liu, 2022, The Journal of Physical Chemistry C.

Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters

J. Jia, T. Hoye, G. Coates, 2018, Nature Communications.

A computational study of unique properties of pillar[n]quinones: Self‐assembly to tubular structures and potential applications as electron acceptors and anion recognizers

Ka-un Lao, Chin-hui Yu, C. Yu, 2011, J. Comput. Chem..

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

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain

D. Muller, Jiwoong Park, K. Lao, 2018, Science.

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

K. Lao, Hani M. El‐Kaderi, K. S. Weeraratne, 2021, ACS applied materials & interfaces.

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

J. Herbert, K. Lao, 2012 .

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory.

J. Herbert, K. Lao, Kevin Carter-Fenk, 2021, Accounts of chemical research.

Inclusion Complexation of S-Nitrosoglutathione for Sustained Nitric Oxide Release from Catheter Surfaces: A Strategy to Prevent and Treat Device-Associated Infections.

K. Lao, Danyang Wang, Wu Li, 2022, ACS biomaterials science & engineering.

Buffer concentration dramatically affects the stability of S-nitrosothiols in aqueous solutions.

K. Lao, Danyang Wang, Wu Li, 2021, Nitric oxide : biology and chemistry.

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion.

J. Herbert, K. Lao, R. M. Richard, 2013, The journal of physical chemistry letters.

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method.

John M Herbert, Ka Un Lao, J. Herbert, 2013, The Journal of chemical physics.

NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts

K. Lao, Robert A. DiStasio, Brian G Ernst, 2021, 2102.02354.

Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases.

Robert A. DiStasio Jr., K. Lao, Brian G Ernst, 2020, The journal of physical chemistry. A.

Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory.

John M Herbert, Ka Un Lao, Georg Jansen, 2015, Journal of chemical theory and computation.

Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials.

K. Lao, Robert A. DiStasio, Yan Yang, 2019, Physical review letters.

Coherent Atomically-Thin Superlattices with Engineered Strain

D. Muller, Jiwoong Park, K. Lao, 2017, 1708.09539.

Competitive Adsorption as a Route to Area-Selective Deposition.

James R Engstrom, Hsin-Yu Ko, K. Lao, 2020, ACS applied materials & interfaces.

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

K. Lao, Francisco Ballesteros, Shelbie Dunivan, 2021, The Journal of chemical physics.

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

J. Herbert, M. A. Rohrdanz, Leif D Jacobson, 2012, Physical chemistry chemical physics : PCCP.

Interstitial water and the formation of low barrier hydrogen bonds: A computational model study

C. Yu, J. Zou, K. Lao, 2012 .

The Grassmann interpolation method for spin-unrestricted open-shell systems.

K. Lao, Jake A. Tan, 2023, The Journal of chemical physics.

Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion.

K. Lao, Francisco Ballesteros, 2021, Journal of chemical theory and computation.

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

K. Lao, Yan Yang, R. DiStasio, 2021, Physical chemistry chemical physics : PCCP.

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

K. Lao, Yan Yang, R. DiStasio, 2020 .

Understanding the many-body expansion for large systems. I. Precision considerations.

John M Herbert, Ka Un Lao, Ryan M Richard, 2014, The Journal of chemical physics.

Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA-Ellipticine, and HIV-Indinavir.

K. Lao, Francisco Ballesteros, Corentin Villot, 2022, The journal of physical chemistry. A.

Aiming for benchmark accuracy with the many-body expansion.

John M Herbert, Ka Un Lao, Ryan M Richard, 2014, Accounts of chemical research.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices.

K. Lao, Jake A. Tan, Francisco Ballesteros, 2023, The Journal of chemical physics.

Composition-Dependent Electrocatalytic Activity of Zn-Doped Ni5P4 Nanocrystals for the Hydrogen Evolution Reaction

K. Lao, Indika U. Arachchige, Rajib Sarkar, 2023, Chemistry of Materials.

Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods.

J. Herbert, K. Lao, 2015, The journal of physical chemistry. A.

Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain

D. Muller, Jiwoong Park, K. Lao, 2018, Science.

Accurate prediction of global-density-dependent range-separation parameters based on machine learning.

K. Lao, Corentin Villot, Tong Huang, 2023, The Journal of chemical physics.

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

K. Lao, Brian G Ernst, Zachary M Sparrow, 2021, The Journal of chemical physics.

Coherent Control of Molecular Dissociation by Selective Excitation of Nuclear Wave Packets

K. Lao, Derrick Ampadu Boateng, K. Tibbetts, 2022, Frontiers in Chemistry.

Highly efficient CO2 electrochemical reduction on dual metal (Co–Ni)–nitrogen sites

K. Lao, Hani M. El‐Kaderi, Jake A. Tan, 2024, Journal of Materials Chemistry A.

Ab initio dispersion potentials based on physics-based functional forms with machine learning.

K. Lao, Corentin Villot, 2024, The Journal of chemical physics.

Improving second-order Møller-Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potential.

K. Lao, Corentin Villot, 2024, The Journal of chemical physics.

Electronic structure theory on modeling short-range noncovalent interactions between amino acids.

K. Lao, Corentin Villot, 2023, The Journal of chemical physics.

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

J. Herbert, Kuan-Yu Liu, K. Lao, 2019, The journal of physical chemistry letters.

Supporting Information for: “Hidden Hemibonding in the Aqueous Hydroxyl Radical”

W. Goddard, A. Dutoi, S. Levchenko, 2021 .