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Items: 37

1.

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

Yang Y, Lao KU, Wilkins DM, Grisafi A, Ceriotti M, DiStasio RA Jr.

Sci Data. 2019 Aug 19;6(1):152. doi: 10.1038/s41597-019-0157-8.

2.

Reliable and practical computational description of molecular crystal polymorphs.

Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA Jr, Tkatchenko A.

Sci Adv. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338. eCollection 2019 Jan.

3.

Accurate molecular polarizabilities with coupled cluster theory and machine learning.

Wilkins DM, Grisafi A, Yang Y, Lao KU, DiStasio RA Jr, Ceriotti M.

Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3401-3406. doi: 10.1073/pnas.1816132116. Epub 2019 Feb 7.

4.

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

Yang Y, Lao KU, DiStasio RA.

Phys Rev Lett. 2019 Jan 18;122(2):026001. doi: 10.1103/PhysRevLett.122.026001.

PMID:
30720298
6.

Unraveling substituent effects on the glass transition temperatures of biorenewable polyesters.

Yu X, Jia J, Xu S, Lao KU, Sanford MJ, Ramakrishnan RK, Nazarenko SI, Hoye TR, Coates GW, DiStasio RA Jr.

Nat Commun. 2018 Jul 23;9(1):2880. doi: 10.1038/s41467-018-05269-3.

7.

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning.

Bereau T, DiStasio RA Jr, Tkatchenko A, von Lilienfeld OA.

J Chem Phys. 2018 Jun 28;148(24):241706. doi: 10.1063/1.5009502.

PMID:
29960330
8.

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

Xie S, Tu L, Han Y, Huang L, Kang K, Lao KU, Poddar P, Park C, Muller DA, DiStasio RA Jr, Park J.

Science. 2018 Mar 9;359(6380):1131-1136. doi: 10.1126/science.aao5360.

PMID:
29590041
9.

Rational design of stealthy hyperuniform two-phase media with tunable order.

DiStasio RA, Zhang G, Stillinger FH, Torquato S.

Phys Rev E. 2018 Feb;97(2-1):023311. doi: 10.1103/PhysRevE.97.023311.

PMID:
29548140
10.

Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.

Poltavsky I, DiStasio RA Jr, Tkatchenko A.

J Chem Phys. 2018 Mar 14;148(10):102325. doi: 10.1063/1.5006596.

PMID:
29544321
11.

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer.

Chen M, Zheng L, Santra B, Ko HY, DiStasio RA Jr, Klein ML, Car R, Wu X.

Nat Chem. 2018 Apr;10(4):413-419. doi: 10.1038/s41557-018-0010-2. Epub 2018 Mar 12.

PMID:
29531374
12.

Exploiting Molecular Weight Distribution Shape to Tune Domain Spacing in Block Copolymer Thin Films.

Gentekos DT, Jia J, Tirado ES, Barteau KP, Smilgies DM, DiStasio RA Jr, Fors BP.

J Am Chem Soc. 2018 Apr 4;140(13):4639-4648. doi: 10.1021/jacs.8b00694. Epub 2018 Mar 23.

PMID:
29522324
13.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

Giannozzi P, 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 RA, Ferretti A, Floris A, Fratesi G, Fugallo G, Gebauer R, Gerstmann U, Giustino F, Gorni T, Jia J, Kawamura M, Ko HY, Kokalj A, Küçükbenli E, Lazzeri M, Marsili M, Marzari N, Mauri F, Nguyen NL, Nguyen HV, Otero-de-la-Roza A, Paulatto L, Poncé S, Rocca D, Sabatini R, Santra B, Schlipf M, Seitsonen AP, Smogunov A, Timrov I, Thonhauser T, Umari P, Vast N, Wu X, Baroni S.

J Phys Condens Matter. 2017 Nov 22;29(46):465901. doi: 10.1088/1361-648X/aa8f79. Epub 2017 Oct 24.

14.

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications.

Hermann J, DiStasio RA Jr, Tkatchenko A.

Chem Rev. 2017 Mar 22;117(6):4714-4758. doi: 10.1021/acs.chemrev.6b00446. Epub 2017 Mar 8. Review.

PMID:
28272886
15.

Report on the sixth blind test of organic crystal structure prediction methods.

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, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

16.

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.

Ambrosetti A, Ferri N, DiStasio RA Jr, Tkatchenko A.

Science. 2016 Mar 11;351(6278):1171-6. doi: 10.1126/science.aae0509.

17.

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

Blood-Forsythe MA, Markovich T, DiStasio RA Jr, Car R, Aspuru-Guzik A.

Chem Sci. 2016 Mar 1;7(3):1712-1728. doi: 10.1039/c5sc03234b. Epub 2015 Oct 27.

18.

Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional.

Ferri N, DiStasio RA Jr, Ambrosetti A, Car R, Tkatchenko A.

Phys Rev Lett. 2015 May 1;114(17):176802. Epub 2015 Apr 27.

PMID:
25978248
19.

Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.

Mei Y, Simmonett AC, Pickard FC 4th, DiStasio RA Jr, Brooks BR, Shao Y.

J Phys Chem A. 2015 Jun 4;119(22):5865-82. doi: 10.1021/acs.jpca.5b03159. Epub 2015 May 18.

20.

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.

DiStasio RA Jr, Santra B, Li Z, Wu X, Car R.

J Chem Phys. 2014 Aug 28;141(8):084502. doi: 10.1063/1.4893377.

PMID:
25173016
21.

Long-range correlation energy calculated from coupled atomic response functions.

Ambrosetti A, Reilly AM, DiStasio RA Jr, Tkatchenko A.

J Chem Phys. 2014 May 14;140(18):18A508. doi: 10.1063/1.4865104.

PMID:
24832316
22.

Many-body van der Waals interactions in molecules and condensed matter.

DiStasio RA Jr, Gobre VV, Tkatchenko A.

J Phys Condens Matter. 2014 May 28;26(21):213202. doi: 10.1088/0953-8984/26/21/213202. Epub 2014 May 8. Review.

PMID:
24805055
23.

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.

Ambrosetti A, Alfè D, DiStasio RA Jr, Tkatchenko A.

J Phys Chem Lett. 2014 Mar 6;5(5):849-55. doi: 10.1021/jz402663k. Epub 2014 Feb 17.

PMID:
26274077
24.

Many-body dispersion interactions in molecular crystal polymorphism.

Marom N, DiStasio RA Jr, Atalla V, Levchenko S, Reilly AM, Chelikowsky JR, Leiserowitz L, Tkatchenko A.

Angew Chem Int Ed Engl. 2013 Jun 24;52(26):6629-32. doi: 10.1002/anie.201301938. Epub 2013 May 16. No abstract available.

PMID:
23681762
25.

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.

Tkatchenko A, Ambrosetti A, DiStasio RA Jr.

J Chem Phys. 2013 Feb 21;138(7):074106. doi: 10.1063/1.4789814.

PMID:
23444996
26.

Accurate and efficient method for many-body van der Waals interactions.

Tkatchenko A, DiStasio RA Jr, Car R, Scheffler M.

Phys Rev Lett. 2012 Jun 8;108(23):236402. Epub 2012 Jun 7.

PMID:
23003978
27.

Collective many-body van der Waals interactions in molecular systems.

DiStasio RA Jr, von Lilienfeld OA, Tkatchenko A.

Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14791-5. doi: 10.1073/pnas.1208121109. Epub 2012 Aug 24.

28.

Current status of the AMOEBA polarizable force field.

Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA Jr, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T.

J Phys Chem B. 2010 Mar 4;114(8):2549-64. doi: 10.1021/jp910674d.

29.

The 1,4-phenylenediisocyanide dimer: gas-phase properties and insights into organic self-assembled monolayers.

Steele RP, Distasio RA Jr, Head-Gordon M, Li Y, Galli G.

Phys Chem Chem Phys. 2010 Jan 7;12(1):82-96. doi: 10.1039/b902194a. Epub 2009 Nov 9.

PMID:
20024447
30.

Dispersion-corrected Møller-Plesset second-order perturbation theory.

Tkatchenko A, DiStasio RA Jr, Head-Gordon M, Scheffler M.

J Chem Phys. 2009 Sep 7;131(9):094106. doi: 10.1063/1.3213194.

PMID:
19739848
31.

Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets.

Steele RP, DiStasio RA Jr, Head-Gordon M.

J Chem Theory Comput. 2009 Jun 9;5(6):1560-72. doi: 10.1021/ct900058p. Epub 2009 Apr 30.

PMID:
26609849
32.

Semiempirical double-hybrid density functional with improved description of long-range correlation.

Benighaus T, DiStasio RA Jr, Lochan RC, Chai JD, Head-Gordon M.

J Phys Chem A. 2008 Mar 27;112(12):2702-12. doi: 10.1021/jp710439w. Epub 2008 Mar 5.

PMID:
18318517
34.

Dual-basis analytic gradients. 1. Self-consistent field theory.

Steele RP, Shao Y, DiStasio RA Jr, Head-Gordon M.

J Phys Chem A. 2006 Dec 28;110(51):13915-22.

PMID:
17181351
35.

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.

Steele RP, DiStasio RA Jr, Shao Y, Kong J, Head-Gordon M.

J Chem Phys. 2006 Aug 21;125(7):074108.

PMID:
16942323
36.

Advances in methods and algorithms in a modern quantum chemistry program package.

Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA Jr, Lochan RC, Wang T, Beran GJ, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL 3rd, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF 3rd, Kong J, Krylov AI, Gill PM, Head-Gordon M.

Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. Epub 2006 Jun 12. Review.

PMID:
16902710

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