Publications

  1. Z. M. Sparrow, B. G. Ernst, T. K. Quady, and R. A. DiStasio Jr.
    Uniting Non-Empirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization
    J. Phys. Chem. Lett. (in press).

  2. E. G. Fuemmeler, A. Damle*, and R. A. DiStasio Jr.
    Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space
    J. Chem. Theory Comput. (in press).

  3. Y. Yang, C. R. Peltier, R. Zeng, R. Schimmenti, Q. Li, X. Huang, Z. Yan, G. Potsi, R. Selhorst, X. Lu, W. Xu, M. Tader, A. V. Soudackov, H. Zhang, M. Krumov, E. Murray, P. Xu, J. Hitt, L. Xu, H.-Y. Ko, B. G. Ernst, C. Bundschu, A. Luo, D. Markovich, M. Hu, C. He, H. Wang, J. Fang, R. A. DiStasio Jr., L. F. Kourkoutis, A. Singer, K. J. T. Noonan, L. Xiao, L. Zhuang, B. S. Pivovar, P. Zelenay, E. Herrero, J. M. Feliu, J. Suntivich, E. P. Giannelis, S. Hammes-Schiffer, T. Arias, M. Mavrikakis, T. E. Mallouk, J. D. Brock, D. A. Muller, F. J. DiSalvo, G. W. Coates, and H. D. Abruña
    Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
    Chem. Rev. (in press).

  4. H.-Y. Ko, B. Santra, and R. A. DiStasio Jr.
    Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics II. Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
    J. Chem. Theory Comput. 17, 7789 (2021).

  5. Z. M. Sparrow, B. G. Ernst, P. T. Joo, K. U. Lao, and R. A. DiStasio Jr.
    NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
    J. Chem. Phys. (Cover Article and Editor's Pick) 155, 184303 (2021).

  6. 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).

  7. 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: An Ab Initio Study
    Phys. Chem. Chem. Phys. (2021 HOT PCCP Article Collection) 23 5773-5779 (2021).

  8. W. You, J. M. Ganley, B. G. Ernst, C. R. Peltier, H.-Y. Ko, R. A. DiStasio Jr.*, R. R. Knowles*, and G. W. Coates*
    Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes
    Chem. Sci. (2021 Chemical Science HOT Article Collection) 12, 3898 (2021).

  9. J. Hoja, L. M. Sandonas, B. G. Ernst, A. Vazquez-Mayagoitia, R. A. DiStasio Jr.*, and A. Tkatchenko*
    QM7-X, A Comprehensive Dataset of Quantum-mechanical Properties Spanning the Chemical Space of Small Organic Molecules
    Sci. Data 8, 43 (2021).

  10. T. Suh, Y. Yang, H. W. Sohn, R. A. DiStasio Jr.*, and J. R. Engstrom*
    Area-selective Atomic Layer Deposition Enabled by Competitive Adsorption
    J. Vac. Sci. Technol. A (Invited Article and Editor's Pick) 38, 062411 (2020).

  11. M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr.*, and M. Ceriotti*
    Predicting Molecular Dipole Moments by Combining Atomic Partial Charges and Atomic Dipoles
    J. Chem. Phys. 153, 024113 (2020).

  12. L. Song, N. Fu, B. G. Ernst, W. H. Lee, M. O. Frederick, R. A. DiStasio Jr.*, and S. Lin*
    Dual Electrocatalysis Enables Enantioselective Hydrocyanation of Conjugated Alkenes
    Nat. Chem. 12, 747 (2020).

  13. B. G. Ernst, K. U. Lao, A. G. Sullivan, and R. A. DiStasio Jr.*
    Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases
    J. Phys. Chem. A 124, 4128 (2020).

  14. A. Hu, I. Keresztes, S. N. MacMillan, Y. Yang, E. Ding, W. R. Zipfel, R. A. DiStasio Jr., J. W. Babich, and J. J. Wilson
    Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors thatStrongly Chelates Lanthanides
    Inorg. Chem. 59, 5116 (2020).

  15. Y. Vidavsky, M. R. Buche, Z. M. Sparrow, X. Zhang, S. J. Yang, R. A. DiStasio Jr.*, and M. N. Silberstein*
    Tuning the Mechanical Properties of Metallopolymers via Ligand Interactions: A Combined Experimental and Theoretical Study
    Macromolecules 53, 2021 (2020).

  16. H.-Y. Ko, J. Jia, B. Santra, X. Wu, R. Car, and R. A. DiStasio Jr.*
    Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance
    J. Chem. Theory Comput. 16, 3757 (2020).

  17. 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).

  18. H.-Y. Ko, L. Zhang, B. Santra, H. Wang, W. E, R. A. DiStasio Jr., and R. Car
    Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
    Mol. Phys. 117, 3269 (2019).

  19. 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 Database
    Sci. Data 6, 152 (2019).
    Data Repository: Materials Cloud

  20. 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).

  21. 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).

  22. J. Hoja, H-Y. Ko, M. A. Neumann, R. Car, R. A. DiStasio Jr., and A. Tkatchenko
    Reliable and Practical Computational Description of Molecular Crystal Polymorphs
    Sci. Adv. 5, eaau3338 (2019).

  23. 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).

  24. X. Yu, J. Jia, S. Xu, 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).

  25. T. Bereau, R. A. DiStasio Jr., A. Tkatchenko, and O. A. von Lilienfeld
    Non-Covalent Interactions across Organic and Biological Subsets of Chemical Space: Physics-Based Potentials Parametrized from Machine Learning
    J. Chem. Phys. 148, 241706 (2018).

  26. H.-Y. Ko, R. A. DiStasio Jr., B. Santra, and R. Car
    Thermal Expansion in Dispersion-Bound Molecular Crystals
    Phys. Rev. Materials 2, 055603 (2018).

  27. I. Poltavsky, R. A. DiStasio Jr., and A. Tkatchenko
    Perturbed Path Integrals in Imaginary Time: Efficiently Modeling Nuclear Quantum Effects in Molecules and Materials
    J. Chem. Phys. 148, 102325 (2018).

  28. M. Chen, L. Zheng, B. Santra, H-Y. Ko, R. A. DiStasio Jr., M. L. Klein, R. Car, and X. Wu
    Hydroxide Diffuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer
    Nat. Chem. 10, 413 (2018).

  29. D. T. Gentekos, J. Jia, E. S. Tirado, K. P. Barteau, D-M. Smilgies, R. A. DiStasio Jr.*, and Brett P Fors*
    Exploiting Molecular Weight Distribution Shape to Tune Domain Spacing in Block Copolymer Thin Films
    J. Amer. Chem. Soc. 140, 4639 (2018).

  30. 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 Transition-Metal Dichalcogenide Superlattices with Engineered Strain
    Science 359, 1131 (2018).

  31. R. A. DiStasio Jr., G. Zhang, F. H. Stillinger, and S. Torquato
    Rational Design of Stealthy Hyperuniform Two-Phase Media with Tunable Order
    Phys. Rev. E 97, 023311 (2018).

  32. P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. De Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y. Ko, A. Kokalj, E. Kucukbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H. V. Nguyen, A. Otero-De-La-Roza, L. Paulatto, S. Ponce, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. Paavo Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni
    Advanced Capabilities for Materials Modelling with Quantum ESPRESSO
    J. Phys.: Condens. Matter 29, 465901 (2017).

  33. A. Genova, D. Ceresoli, A. Krishtal, O. Andreussi, R. A. DiStasio Jr., and M. Pavanello
    eQE: An Open‐Source Density Functional Embedding Theory Code for the Condensed Phase
    Int. J. Quantum Chem. 117, e25401 (2017).

  34. J. Hermann, R. A. DiStasio Jr.*, and A. Tkatchenko*
    First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
    Chem. Rev. (Special Issue on Non-Covalent Interactions) 117, 4714 (2017).

  35. A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr., A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szaleqicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu, and C. R. Groom
    Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods
    Acta Cryst. B72, 439 (2016).

  36. A. Ambrosetti, N. Ferri, R. A. DiStasio Jr.*, and A. Tkatchenko*
    Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale
    Science 351, 1171 (2016).

  37. E. Chertkov, R. A. DiStasio Jr., G. Zhang, R. Car, and S. Torquato
    Inverse Design of Disordered Stealthy Hyperuniform Spin Chains
    Phys. Rev. B (Editors' Suggestion) 93, 064201 (2016).

  38. M. A. Blood-Forsythe, T. Markovich, R. A. DiStasio Jr., R. Car, and A. Aspuru-Guzik
    Analytical Nuclear Gradients for the Range-Separated Many-Body Dispersion Model of Noncovalent Interactions
    Chem. Sci. 7, 1712 (2016).

    39. B.C. (Before Cornell)

  39. A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu
    A Systematic Study of Chloride Ion Solvation in Water Using van der Waals Inclusive Hybrid Density Functional Theory
    Mol. Phys. (Jean-Pierre Hansen Special Issue) 113, 2842 (2015).

  40. B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car
    Local Structure Analysis in Ab Initio Liquid Water
    Mol. Phys. (Jean-Pierre Hansen Special Issue) 113, 2829 (2015).

  41. Y. Mei, A. C. Simmonett, F. C. Pickard IV, R. A. DiStasio Jr., B. R. Brooks, and Y. Shao
    Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
    J. Phys. Chem. A 119, 5865 (2015).

  42. N. Ferri, R. A. DiStasio Jr., A. Ambrosetti, R. Car, and A. Tkatchenko
    Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
    Phys. Rev. Lett. 114, 176802 (2015).

  43. R. A. DiStasio Jr., B. Santra, Z. Li, X. Wu, and R. Car
    The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
    J. Chem. Phys. 141, 084502 (2014).

  44. Y. Shao, Z. Gan, E. Epifanovsky, A. T. 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. Ku, 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, 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. Hanson-Heine, P. H. 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, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. 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. Gill, and M. Head-Gordon
    Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package
    Mol. Phys. 113, 184 (2014).

  45. R. A. DiStasio Jr., V. V. Gobre, and A. Tkatchenko
    Many-Body van der Waals Interactions in Molecules and Condensed Matter
    J. Phys.: Condens. Matter 26, 213202 (2014).

  46. M. Goldey, R. A. DiStasio Jr., Y. Shao, and M. Head-Gordon
    Shared Memory Multiprocessing Implementation of Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory with Attenuated and Unattenuated Results for Intermolecular Interactions between Large Molecules
    Mol. Phys. (Invited Article) 112, 836 (2014).

  47. A. Ambrosetti, D. Alfè, R. A. DiStasio Jr., and A. Tkatchenko
    Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
    J. Phys. Chem. Lett. 5, 849 (2014).

  48. A. Ambrosetti, A. M. Reilly, R. A. DiStasio Jr., and A. Tkatchenko
    Long-Range Correlation Energy Calculated from Coupled Atomic Response Functions
    J. Chem. Phys. (Invited Article) 140, 18A508 (2014).

  49. R. A. DiStasio Jr., É. Marcotte, R. Car, F. Stillinger, and S. Torquato
    Designer Spin Systems via Inverse Statistical Mechanics
    Phys. Rev. B (Editors' Suggestion) 88, 134104 (2013).

  50. É. Marcotte, R. A. DiStasio Jr., F. Stillinger, and S. Torquato
    Designer Spin Systems via Inverse Statistical Mechanics. II. Ground-State Enumeration and Classification
    Phys. Rev. B 88, 184432 (2013).

  51. N. Marom, R. A. DiStasio Jr., V. Attala, S. Levchenko, A. M. Reilly, J. R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko
    Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
    Angew. Chem. Int. Ed. 52, 6629 (2013).

  52. A. Tkatchenko, A. Ambrosetti, and R. A. DiStasio Jr.
    Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem
    J. Chem. Phys. 138, 074106 (2013).

  53. R. A. DiStasio Jr., V. V. Gobre, and A. Tkatchenko
    Many-Body van der Waals Interactions in Biology, Chemistry, and Physics
    Ψk Newsletter (Scientific Highlight of the Month) 114, 47 (2012).

  54. R. A. DiStasio Jr., O. A. von Lilienfeld, and A. Tkatchenko
    Collective Many-Body van der Waals Interactions in Molecular Systems
    Proc. Natl. Acad. Sci. USA 109, 14791 (2012).

  55. A. Tkatchenko, R. A. DiStasio Jr., R. Car, and M. Scheffler
    Accurate and Efficient Method for Many-Body van der Waals Interactions
    Phys. Rev. Lett. 108, 236402 (2012).

  56. J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera, M. J. Schnieders, I. Haque, D. L. Mobley, D. S. Lambrecht, R. A. DiStasio Jr., M. Head-Gordon, G. N. I. Clark, M. E. Johnson, and T. Head-Gordon
    Current Status of the AMOEBA Polarizable Force Field
    J. Phys. Chem. B (Feature Article) 114, 2549 (2010).

  57. R. P. Steele, R. A. DiStasio Jr., M. Head-Gordon, Y. Li, and G. Galli
    The 1,4-phenylenediisocyanide Dimer: Gas-Phase Properties and Insights into Organic Self-Assembled Monolayers
    Phys. Chem. Chem. Phys. 12, 82 (2010).

  58. A. Tkatchenko, R. A. DiStasio Jr., M. Head-Gordon, and M. Scheffler
    Dispersion-Corrected Møller-Plesset Second-Order Perturbation Theory
    J. Chem. Phys. 131, 094106 (2009).

  59. R. P. Steele, R. A. DiStasio Jr., and M. Head-Gordon
    Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
    J. Chem. Theory Comput. 5, 1560 (2009).

  60. T. Benighaus, R. A. DiStasio Jr., R. C. Lochan, J.-D. Chai, and M. Head-Gordon
    Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation
    J. Phys. Chem. A 112, 2702 (2008).

  61. J. M. Gonzales, R. A. DiStasio Jr., R. A. Periana, W. A. Goddard III, and J. Oxgaard
    Methylrhenium Trioxide Revisited: Mechanisms for Nonredox Oxygen Insertion in an M-CH3 Bond
    J. Amer. Chem. Soc. 129, 15794 (2007).

  62. R. A. DiStasio Jr., R. P. Steele, and M. Head-Gordon
    The Analytical Gradient of Dual-Basis Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory
    Mol. Phys. (Peter Pulay Special Issue) 105, 2731 (2007).

  63. R. A. DiStasio Jr. and M. Head-Gordon
    Optimized Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory for Intermolecular Interaction Energies
    Mol. Phys. 105, 1073 (2007).

  64. R. A. DiStasio Jr., G. von Helden, R. P. Steele, and M. Head-Gordon
    On the T-Shaped Structures of the Benzene Dimer
    Chem. Phys. Lett. 437, 277 (2007).

  65. E. A. Glascoe, M. F. Kling, J. E. Shanoski, R. A. DiStasio Jr., C. K. Payne, B. V. Mork, T. D. Tilley, and C. B. Harris
    Photoinduced β-Hydrogen Elimination and Radical Formation with CpW(CO)3(CH2CH3): Ultrafast IR and DFT Studies
    Organometallics 26, 1424 (2007).

  66. R. A. DiStasio Jr., R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon
    An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the-Identity Second-Order Møller-Plesset Perturbation Theory: Application to Alanine Tetrapeptide Conformational Analysis
    J. Comput. Chem. 28, 839 (2007).

  67. R. P. Steele, Y. Shao, R. A. DiStasio Jr., and M. Head-Gordon
    Dual-Basis Analytic Gradients. I. Self-Consistent Field Theory
    J. Phys. Chem. A 110, 13915 (2006).

  68. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon
    Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package
    Phys. Chem. Chem. Phys. 8, 3172 (2006).

  69. R. P. Steele, R. A. DiStasio Jr., Y. Shao, J. Kong, and M. Head-Gordon
    Dual-Basis Second-Order Møller-Plesset Perturbation Theory: A Reduced Cost Reference for Correlation Calculations
    J. Chem. Phys. 125, 074108 (2006).

  70. Y. M. Rhee, R. A. DiStasio Jr., R. C. Lochan, and M. Head-Gordon
    Analytical Gradient of Restricted Second-Order Møller-Plesset Correlation Energy with the Resolution-of-the-Identity Approximation, Applied to the TCNE Dimer Anion Complex
    Chem. Phys. Lett. 426, 197 (2006).

  71. R. A. DiStasio Jr., Y. Jung, and M. Head-Gordon
    A Resolution-of-the-Identity Implementation of the Local Triatomics-in-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
    J. Chem. Theory Comput. 1, 862 (2005).

  72. J. A. Smith, R. A. DiStasio Jr., N. A. Hannah, R. W. Winter, T. J. R. Weakley, G. L. Gard, and S. B. Rananavare
    SF5-Terminated Fluorinated Schiff Base Liquid Crystals
    J. Phys. Chem. B 108, 19940 (2004).