Robert A. DiStasio Jr., Ph.D. - Publications

Cornell University, Ithaca, NY, United States 
Theoretical Chemistry

57 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Veit M, Wilkins DM, Yang Y, DiStasio RA, Ceriotti M. Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles. The Journal of Chemical Physics. 153: 024113. PMID 32668949 DOI: 10.1063/5.0009106  0.84
2020 Song L, Fu N, Ernst BG, Lee WH, Frederick MO, DiStasio RA, Lin S. Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes. Nature Chemistry. PMID 32601407 DOI: 10.1038/s41557-020-0469-5  0.52
2020 Ernst BG, Lao KU, Sullivan AG, DiStasio RA. Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases. The Journal of Physical Chemistry. A. PMID 32227907 DOI: 10.1021/acs.jpca.0c02766  0.84
2020 Hu A, Keresztes I, MacMillan SN, Yang Y, Ding E, Zipfel WR, DiStasio RA, Babich JW, Wilson JJ. Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors that Strongly Chelates Lanthanides. Inorganic Chemistry. PMID 32216281 DOI: 10.1021/acs.inorgchem.0c00372  0.84
2020 Ko HY, Jia J, Santra B, Wu X, Car R, DiStasio RA. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance. Journal of Chemical Theory and Computation. PMID 32045232 DOI: 10.1021/acs.jctc.9b01167  1
2020 Suh T, Yang Y, Zhao P, Lao KU, Ko HY, Wong J, DiStasio RA, Engstrom JR. Competitive Adsorption as a Route to Area-Selective Deposition. Acs Applied Materials & Interfaces. PMID 32043857 DOI: 10.1021/acsami.9b22065  0.84
2019 Yang Y, Lao KU, Wilkins DM, Grisafi A, Ceriotti M, DiStasio RA. Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases. Scientific Data. 6: 152. PMID 31427579 DOI: 10.1038/s41597-019-0157-8  0.84
2019 Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA, Tkatchenko A. Reliable and practical computational description of molecular crystal polymorphs. Science Advances. 5: eaau3338. PMID 30746448 DOI: 10.1126/sciadv.aau3338  1
2019 Wilkins DM, Grisafi A, Yang Y, Lao KU, DiStasio RA, Ceriotti M. Accurate molecular polarizabilities with coupled cluster theory and machine learning. Proceedings of the National Academy of Sciences of the United States of America. PMID 30733292 DOI: 10.1073/pnas.1816132116  0.84
2019 Yang Y, Lao KU, DiStasio RA. Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials. Physical Review Letters. 122: 026001. PMID 30720298 DOI: 10.1103/PhysRevLett.122.026001  0.84
2018 Lao KU, Jia J, Maitra R, DiStasio RA. 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. The Journal of Chemical Physics. 149: 204303. PMID 30501247 DOI: 10.1063/1.5051458  0.84
2018 Yu X, Jia J, Xu S, Lao KU, Sanford MJ, Ramakrishnan RK, Nazarenko SI, Hoye TR, Coates GW, DiStasio RA. Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters. Nature Communications. 9: 2880. PMID 30038298 DOI: 10.1038/s41467-018-05269-3  0.84
2018 Bereau T, DiStasio RA, Tkatchenko A, von Lilienfeld OA. Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics. 148: 241706. PMID 29960330 DOI: 10.1063/1.5009502  1
2018 Xie S, Tu L, Han Y, Huang L, Kang K, Lao KU, Poddar P, Park C, Muller DA, DiStasio RA, Park J. Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain. Science (New York, N.Y.). 359: 1131-1136. PMID 29590041 DOI: 10.1126/science.aao5360  0.84
2018 DiStasio RA, Zhang G, Stillinger FH, Torquato S. Rational design of stealthy hyperuniform two-phase media with tunable order. Physical Review. E. 97: 023311. PMID 29548140 DOI: 10.1103/PhysRevE.97.023311  0.44
2018 Poltavsky I, DiStasio RA, Tkatchenko A. Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials. The Journal of Chemical Physics. 148: 102325. PMID 29544321 DOI: 10.1063/1.5006596  1
2018 Chen M, Zheng L, Santra B, Ko HY, DiStasio RA, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry. PMID 29531374 DOI: 10.1038/s41557-018-0010-2  1
2018 Gentekos DT, Jia J, Tirado ES, Barteau KP, Smilgies DM, DiStasio RA, Fors BP. Exploiting Molecular Weight Distribution Shape to Tune Domain Spacing in Block Copolymer Thin Films. Journal of the American Chemical Society. PMID 29522324 DOI: 10.1021/jacs.8b00694  0.84
2017 Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio R, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28952966 DOI: 10.1088/1361-648X/aa8f79  1
2017 Hermann J, DiStasio RA, Tkatchenko A. First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical Reviews. PMID 28272886 DOI: 10.1021/acs.chemrev.6b00446  1
2016 Blood-Forsythe MA, Markovich T, DiStasio RA, Car R, Aspuru-Guzik A. Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions. Chemical Science. 7: 1712-1728. PMID 29899903 DOI: 10.1039/c5sc03234b  1
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  1
2016 Ambrosetti A, Ferri N, DiStasio RA, Tkatchenko A. Wavelike charge density fluctuations and van der Waals interactions at the nanoscale. Science (New York, N.Y.). 351: 1171-6. PMID 26965622 DOI: 10.1126/science.aae0509  1
2016 Chertkov E, Distasio RA, Zhang G, Car R, Torquato S. Inverse design of disordered stealthy hyperuniform spin chains Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/PhysRevB.93.064201  1
2016 Blood-Forsythe MA, Markovich T, DiStasio RA, Car R, Aspuru-Guzik A. Analytical nuclear gradients for the range-separated many-body DiSpersion model of noncovalent interactions Chemical Science. 7: 1712-1728. DOI: 10.1039/c5sc03234b  1
2015 Ferri N, DiStasio RA, Ambrosetti A, Car R, Tkatchenko A. Electronic properties of molecules and surfaces with a self-consistent interatomic van der waals density functional. Physical Review Letters. 114: 176802. PMID 25978248 DOI: 10.1103/PhysRevLett.114.176802  1
2015 Mei Y, Simmonett AC, Pickard FC, DiStasio RA, Brooks BR, Shao Y. Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions. The Journal of Physical Chemistry. A. 119: 5865-82. PMID 25945749 DOI: 10.1021/acs.jpca.5b03159  1
2015 Bankura A, Santra B, DiStasio RA, Swartz CW, Klein ML, Wu X. A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory Molecular Physics. DOI: 10.1080/00268976.2015.1059959  1
2015 Santra B, DiStasio RA, Martelli F, Car R. Local structure analysis in ab initio liquid water Molecular Physics. DOI: 10.1080/00268976.2015.1058432  1
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  1
2014 Ambrosetti A, Alfè D, DiStasio RA, Tkatchenko A. Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. The Journal of Physical Chemistry Letters. 5: 849-55. PMID 26274077 DOI: 10.1021/jz402663k  1
2014 DiStasio RA, Santra B, Li Z, Wu X, Car R. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. The Journal of Chemical Physics. 141: 084502. PMID 25173016 DOI: 10.1063/1.4893377  1
2014 Ambrosetti A, Reilly AM, DiStasio RA, Tkatchenko A. Long-range correlation energy calculated from coupled atomic response functions. The Journal of Chemical Physics. 140: 18A508. PMID 24832316 DOI: 10.1063/1.4865104  1
2014 DiStasio RA, Gobre VV, Tkatchenko A. Many-body van der Waals interactions in molecules and condensed matter. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 213202. PMID 24805055 DOI: 10.1088/0953-8984/26/21/213202  1
2014 Goldey M, DiStasio RA, Shao Y, Head-Gordon M. 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 Molecular Physics. 112: 836-843. DOI: 10.1080/00268976.2013.869363  1
2013 Marom N, DiStasio RA, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A. Many-body dispersion interactions in molecular crystal polymorphism. Angewandte Chemie (International Ed. in English). 52: 6629-32. PMID 23681762 DOI: 10.1002/anie.201301938  1
2013 Tkatchenko A, Ambrosetti A, DiStasio RA. Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem. The Journal of Chemical Physics. 138: 074106. PMID 23444996 DOI: 10.1063/1.4789814  1
2013 Marcotte E, Distasio RA, Stillinger FH, Torquato S. Designer spin systems via inverse statistical mechanics. II. Ground-state enumeration and classification Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.184432  1
2012 Tkatchenko A, DiStasio RA, Car R, Scheffler M. Accurate and efficient method for many-body van der Waals interactions. Physical Review Letters. 108: 236402. PMID 23003978 DOI: 10.1103/PhysRevLett.108.236402  1
2012 DiStasio RA, von Lilienfeld OA, Tkatchenko A. Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America. 109: 14791-5. PMID 22923693 DOI: 10.1073/pnas.1208121109  1
2010 Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T. Current status of the AMOEBA polarizable force field. The Journal of Physical Chemistry. B. 114: 2549-64. PMID 20136072 DOI: 10.1021/jp910674d  1
2010 Steele RP, Distasio RA, Head-Gordon M, Li Y, Galli G. The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers. Physical Chemistry Chemical Physics : Pccp. 12: 82-96. PMID 20024447 DOI: 10.1039/b902194a  1
2009 Steele RP, DiStasio RA, Head-Gordon M. Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets. Journal of Chemical Theory and Computation. 5: 1560-72. PMID 26609849 DOI: 10.1021/ct900058p  1
2009 Tkatchenko A, DiStasio RA, Head-Gordon M, Scheffler M. Dispersion-corrected Møller-Plesset second-order perturbation theory. The Journal of Chemical Physics. 131: 094106. PMID 19739848 DOI: 10.1063/1.3213194  1
2008 Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. The Journal of Physical Chemistry. A. 112: 2702-12. PMID 18318517 DOI: 10.1021/jp710439w  1
2007 Gonzales JM, Distasio R, Periana RA, Goddard WA, Oxgaard J. Methylrhenium trioxide revisited: mechanisms for nonredox oxygen insertion in an M-CH3 bond. Journal of the American Chemical Society. 129: 15794-804. PMID 18052160 DOI: 10.1021/ja0714742  1
2007 Distasio RA, Steele RP, Rhee YM, Shao Y, Head-Gordon M. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis. Journal of Computational Chemistry. 28: 839-56. PMID 17219361 DOI: 10.1002/jcc.20604  1
2007 Distasio RA, Steele RP, Head-Gordon M. The analytical gradient of dual-basis resolution-of-the-identity second-order Møller-Plesset perturbation theory Molecular Physics. 105: 2731-2742. DOI: 10.1080/00268970701624687  1
2007 Distasio RA, Head-Gordon M. Optimized spin-component scaled second-order Mller-Plesset perturbation theory for intermolecular interaction energies Molecular Physics. 105: 1073-1083. DOI: 10.1080/00268970701283781  1
2007 Glascoe EA, Kling MF, Shanoski JE, DiStasio RA, Payne CK, Mork BV, Don Tilley T, Harris CB. Photoinduced β-hydrogen elimination and radical formation with CpW(CO)3(CH2CH3): Ultrafast IR and DFT studies Organometallics. 26: 1424-1432. DOI: 10.1021/om060455i  1
2007 DiStasio RA, von Helden G, Steele RP, Head-Gordon M. On the T-shaped structures of the benzene dimer Chemical Physics Letters. 437: 277-283. DOI: 10.1016/j.cplett.2007.02.034  1
2006 Steele RP, Shao Y, DiStasio RA, Head-Gordon M. Dual-basis analytic gradients. 1. Self-consistent field theory. The Journal of Physical Chemistry. A. 110: 13915-22. PMID 17181351 DOI: 10.1021/jp065444h  1
2006 Steele RP, DiStasio RA, Shao Y, Kong J, Head-Gordon M. Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. The Journal of Chemical Physics. 125: 074108. PMID 16942323 DOI: 10.1063/1.2234371  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  1
2006 Rhee YM, DiStasio RA, Lochan RC, Head-Gordon M. Analytical gradient of restricted second-order Møller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex Chemical Physics Letters. 426: 197-203. DOI: 10.1016/j.cplett.2006.05.092  1
2005 DiStasio RA, Jung Y, Head-Gordon M. 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. Journal of Chemical Theory and Computation. 1: 862-76. PMID 26641903 DOI: 10.1021/ct050126s  1
2004 Smith JA, DiStasio RA, Hannah NA, Winter RW, Weakley TJR, Gard GL, Rananavare SB. SF 5-terminated fluorinated Schiff base liquid crystals Journal of Physical Chemistry B. 108: 19940-19948. DOI: 10.1021/jp047732o  1
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