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Items: 1 to 50 of 93

1.

Isotope effects in aqueous solvation of simple halides.

Videla PE, Rossky PJ, Laria D.

J Chem Phys. 2018 Mar 14;148(10):102306. doi: 10.1063/1.4986231.

PMID:
29544283
2.

Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential.

Videla PE, Rossky PJ, Laria D.

J Chem Phys. 2018 Feb 28;148(8):084303. doi: 10.1063/1.5019377.

PMID:
29495769
3.

Direct observation of backbone planarization via side-chain alignment in single bulky-substituted polythiophenes.

Raithel D, Simine L, Pickel S, Schötz K, Panzer F, Baderschneider S, Schiefer D, Lohwasser R, Köhler J, Thelakkat M, Sommer M, Köhler A, Rossky PJ, Hildner R.

Proc Natl Acad Sci U S A. 2018 Mar 13;115(11):2699-2704. doi: 10.1073/pnas.1719303115. Epub 2018 Feb 26.

4.

Fluorescent Proteins Detect Host Structural Rearrangements via Electrostatic Mechanism.

Simine L, Lammert H, Sun L, Onuchic JN, Rossky PJ.

J Am Chem Soc. 2018 Jan 31;140(4):1203-1206. doi: 10.1021/jacs.7b10851. Epub 2018 Jan 22.

PMID:
29328673
5.

Electronic Excited State Lifetimes of Anionic Water Clusters: Dependence on Charge Solvation Motif.

Borgis D, Rossky PJ, Turi L.

J Phys Chem Lett. 2017 May 18;8(10):2304-2309. doi: 10.1021/acs.jpclett.7b00555. Epub 2017 May 10.

6.

Impact of backbone fluorination on nanoscale morphology and excitonic coupling in polythiophenes.

Hu Z, Haws RT, Fei Z, Boufflet P, Heeney M, Rossky PJ, Vanden Bout DA.

Proc Natl Acad Sci U S A. 2017 May 16;114(20):5113-5118. doi: 10.1073/pnas.1620722114. Epub 2017 May 2.

7.

Relating Chromophoric and Structural Disorder in Conjugated Polymers.

Simine L, Rossky PJ.

J Phys Chem Lett. 2017 Apr 20;8(8):1752-1756. doi: 10.1021/acs.jpclett.7b00290. Epub 2017 Apr 6.

PMID:
28350467
8.

Communication: Isotopic effects on tunneling motions in the water trimer.

Videla PE, Rossky PJ, Laria D.

J Chem Phys. 2016 Feb 14;144(6):061101. doi: 10.1063/1.4941701.

PMID:
26874474
9.

An insight into non-emissive excited states in conjugated polymers.

Hu Z, Willard AP, Ono RJ, Bielawski CW, Rossky PJ, Vanden Bout DA.

Nat Commun. 2015 Sep 22;6:8246. doi: 10.1038/ncomms9246.

10.

Resonance Raman Spectroscopy of the T1 Triplet Excited State of Oligothiophenes.

Wang C, Angelella M, Doyle SJ, Lytwak LA, Rossky PJ, Holliday BJ, Tauber MJ.

J Phys Chem Lett. 2015 Sep 17;6(18):3521-7. doi: 10.1021/acs.jpclett.5b01410. Epub 2015 Aug 27.

PMID:
26291623
11.

Surface Isotope Segregation as a Probe of Temperature in Water Nanoclusters.

Videla PE, Rossky PJ, Laria D.

J Phys Chem Lett. 2014 Jul 3;5(13):2375-9. doi: 10.1021/jz501043k. Epub 2014 Jun 24.

PMID:
26279562
12.

Isotopic Preferential Solvation of I(-) in Low-Temperature Water Nanoclusters.

Videla PE, Rossky PJ, Laria D.

J Phys Chem B. 2015 Sep 3;119(35):11783-90. doi: 10.1021/acs.jpcb.5b05561. Epub 2015 Aug 21.

PMID:
26268346
13.

Application of a new ensemble conserving quantum dynamics simulation algorithm to liquid para-hydrogen and ortho-deuterium.

Smith KK, Poulsen JA, Nyman G, Cunsolo A, Rossky PJ.

J Chem Phys. 2015 Jun 28;142(24):244113. doi: 10.1063/1.4922888.

PMID:
26133416
14.

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems.

Smith KK, Poulsen JA, Nyman G, Rossky PJ.

J Chem Phys. 2015 Jun 28;142(24):244112. doi: 10.1063/1.4922887.

PMID:
26133415
15.

Dramatic vapor-phase modulation of the characteristics of graphene field-effect transistors.

Worley BC, Kim S, Park S, Rossky PJ, Akinwande D, Dodabalapur A.

Phys Chem Chem Phys. 2015 Jul 28;17(28):18426-30. doi: 10.1039/c5cp01888a.

PMID:
26107384
16.

Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation.

Smith KK, Poulsen JA, Cunsolo A, Rossky PJ.

J Chem Phys. 2014 Jan 21;140(3):034501. doi: 10.1063/1.4851997.

PMID:
25669394
17.

Aggregation behavior of rod-coil-rod triblock copolymers in a coil-selective solvent.

Omar AK, Hanson B, Haws RT, Hu Z, Vanden Bout DA, Rossky PJ, Ganesan V.

J Phys Chem B. 2015 Jan 8;119(1):330-7. doi: 10.1021/jp509016c. Epub 2014 Dec 16.

PMID:
25513935
18.

Excitonic energy migration in conjugated polymers: the critical role of interchain morphology.

Hu Z, Adachi T, Haws R, Shuang B, Ono RJ, Bielawski CW, Landes CF, Rossky PJ, Vanden Bout DA.

J Am Chem Soc. 2014 Nov 12;136(45):16023-31. doi: 10.1021/ja508112k. Epub 2014 Oct 27.

PMID:
25268474
19.

Effect of the side-chain-distribution density on the single-conjugated-polymer-chain conformation.

Hu Z, Adachi T, Lee YG, Haws RT, Hanson B, Ono RJ, Bielawski CW, Ganesan V, Rossky PJ, Vanden Bout DA.

Chemphyschem. 2013 Dec 16;14(18):4143-8. doi: 10.1002/cphc.201300751. Epub 2013 Nov 14.

PMID:
24243782
20.

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.

Videla PE, Rossky PJ, Laria D.

J Chem Phys. 2013 Nov 7;139(17):174315. doi: 10.1063/1.4827935.

PMID:
24206306
21.

A quantum molecular dynamics study of aqueous solvation dynamics.

Videla PE, Rossky PJ, Laria D.

J Chem Phys. 2013 Oct 28;139(16):164506. doi: 10.1063/1.4826347.

PMID:
24182048
22.

A simple atomic-level hydrophobicity scale reveals protein interfacial structure.

Kapcha LH, Rossky PJ.

J Mol Biol. 2014 Jan 23;426(2):484-98. doi: 10.1016/j.jmb.2013.09.039. Epub 2013 Oct 10.

PMID:
24120937
23.

A coarse-grained protein model in a water-like solvent.

Sharma S, Kumar SK, Buldyrev SV, Debenedetti PG, Rossky PJ, Stanley HE.

Sci Rep. 2013;3:1841. doi: 10.1038/srep01841.

24.

Temperature and length scale dependence of solvophobic solvation in a single-site water-like liquid.

Dowdle JR, Buldyrev SV, Stanley HE, Debenedetti PG, Rossky PJ.

J Chem Phys. 2013 Feb 14;138(6):064506. doi: 10.1063/1.4789981.

PMID:
23425478
25.

Transformation of the electrical characteristics of graphene field-effect transistors with fluoropolymer.

Ha TJ, Lee J, Chowdhury SF, Akinwande D, Rossky PJ, Dodabalapur A.

ACS Appl Mater Interfaces. 2013 Jan;5(1):16-20. doi: 10.1021/am3025323. Epub 2012 Dec 27.

PMID:
23252452
26.

Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics.

Jailaubekov AE, Willard AP, Tritsch JR, Chan WL, Sai N, Gearba R, Kaake LG, Williams KJ, Leung K, Rossky PJ, Zhu XY.

Nat Mater. 2013 Jan;12(1):66-73. doi: 10.1038/nmat3500. Epub 2012 Dec 9.

PMID:
23223125
27.

A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic plates.

Ferguson AL, Giovambattista N, Rossky PJ, Panagiotopoulos AZ, Debenedetti PG.

J Chem Phys. 2012 Oct 14;137(14):144501. doi: 10.1063/1.4755750.

PMID:
23061849
28.

Theoretical studies of spectroscopy and dynamics of hydrated electrons.

Turi L, Rossky PJ.

Chem Rev. 2012 Nov 14;112(11):5641-74. doi: 10.1021/cr300144z. Epub 2012 Sep 6. No abstract available.

PMID:
22954423
29.

Thermal stability of hydrophobic helical oligomers: a lattice simulation study in explicit water.

Romero-Vargas Castrillón S, Matysiak S, Stillinger FH, Rossky PJ, Debenedetti PG.

J Phys Chem B. 2012 Aug 23;116(33):9963-70. doi: 10.1021/jp305134w. Epub 2012 Aug 10.

PMID:
22877080
30.

Phase behavior of a lattice hydrophobic oligomer in explicit water.

Romero-Vargas Castrillón S, Matysiak S, Stillinger FH, Rossky PJ, Debenedetti PG.

J Phys Chem B. 2012 Aug 9;116(31):9540-8. doi: 10.1021/jp3039237. Epub 2012 Jul 23.

PMID:
22823886
31.

Role of hydrophobic hydration in protein stability: a 3D water-explicit protein model exhibiting cold and heat denaturation.

Matysiak S, Debenedetti PG, Rossky PJ.

J Phys Chem B. 2012 Jul 19;116(28):8095-104. doi: 10.1021/jp3039175. Epub 2012 Jul 10.

PMID:
22725973
32.

Predicting cavity formation free energy: how far is the Gaussian approximation valid?

Head-Gordon T, Lynden-Bell RM, Dowdle JR, Rossky PJ.

Phys Chem Chem Phys. 2012 May 21;14(19):6996-7004. doi: 10.1039/c2cp00046f. Epub 2012 Apr 11.

33.

Computational studies of pressure, temperature, and surface effects on the structure and thermodynamics of confined water.

Giovambattista N, Rossky PJ, Debenedetti PG.

Annu Rev Phys Chem. 2012;63:179-200. doi: 10.1146/annurev-physchem-032811-112007.

PMID:
22475337
34.

Modeling simple amphiphilic solutes in a Jagla solvent.

Su Z, Buldyrev SV, Debenedetti PG, Rossky PJ, Eugene Stanley H.

J Chem Phys. 2012 Jan 28;136(4):044511. doi: 10.1063/1.3677185.

PMID:
22299895
35.

Water.

Bryant RG, Johnson MA, Rossky PJ.

Acc Chem Res. 2012 Jan 17;45(1):1-2. doi: 10.1021/ar2003286. No abstract available.

PMID:
22248448
36.

Dissecting the energetics of hydrophobic hydration of polypeptides.

Matysiak S, Debenedetti PG, Rossky PJ.

J Phys Chem B. 2011 Dec 15;115(49):14859-65. doi: 10.1021/jp2079633. Epub 2011 Nov 16.

PMID:
22035038
37.

Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength.

Stirnemann G, Castrillón SR, Hynes JT, Rossky PJ, Debenedetti PG, Laage D.

Phys Chem Chem Phys. 2011 Nov 28;13(44):19911-7. doi: 10.1039/c1cp21916b. Epub 2011 Sep 6.

PMID:
21897944
38.

Quantum-classical simulation of electron localization in negatively charged methanol clusters.

Mones L, Rossky PJ, Turi L.

J Chem Phys. 2011 Aug 28;135(8):084501. doi: 10.1063/1.3624366.

PMID:
21895193
39.

Hydrogen bond strength and network structure effects on hydration of non-polar molecules.

Lynden-Bell RM, Giovambattista N, Debenedetti PG, Head-Gordon T, Rossky PJ.

Phys Chem Chem Phys. 2011 Feb 21;13(7):2748-57. doi: 10.1039/c0cp01701a. Epub 2010 Dec 10.

40.

Retrospective. Paul F. Barbara (1953-2010).

Rossky PJ, Walker GC.

Science. 2010 Nov 26;330(6008):1191. doi: 10.1126/science.1199894. No abstract available.

PMID:
21109661
41.

Dependence of electrochemical and electrogenerated chemiluminescence properties on the structure of BODIPY dyes. Unusually large separation between sequential electron transfers.

Nepomnyashchii AB, Cho S, Rossky PJ, Bard AJ.

J Am Chem Soc. 2010 Dec 15;132(49):17550-9. doi: 10.1021/ja108108d. Epub 2010 Nov 22.

PMID:
21090724
42.

Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface.

Stirnemann G, Rossky PJ, Hynes JT, Laage D.

Faraday Discuss. 2010;146:263-81; discussion 283-98, 395-401.

PMID:
21043427
43.

Exploring nanoscale hydrophobic hydration.

Rossky PJ.

Faraday Discuss. 2010;146:13-8; discussion 79-101, 395-401.

PMID:
21043410
44.
45.

Molecular origins of fluorocarbon hydrophobicity.

Dalvi VH, Rossky PJ.

Proc Natl Acad Sci U S A. 2010 Aug 3;107(31):13603-7. doi: 10.1073/pnas.0915169107. Epub 2010 Jul 19.

46.

Nonadiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers.

Bedard-Hearn MJ, Sterpone F, Rossky PJ.

J Phys Chem A. 2010 Jul 29;114(29):7661-70. doi: 10.1021/jp103446z.

PMID:
20597491
47.

Response of observables for cold anionic water clusters to cluster thermal history.

Madarász A, Rossky PJ, Turi L.

J Phys Chem A. 2010 Feb 18;114(6):2331-7. doi: 10.1021/jp908876f.

PMID:
20099860
48.

Enhanced surface hydrophobicity by coupling of surface polarity and topography.

Giovambattista N, Debenedetti PG, Rossky PJ.

Proc Natl Acad Sci U S A. 2009 Sep 8;106(36):15181-5. doi: 10.1073/pnas.0905468106. Epub 2009 Aug 14. Erratum in: Proc Natl Acad Sci U S A. 2013 Apr 16;110(16):6608.

49.

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: application to the absorption spectrum of a hydrated electron.

Turi L, Hantal G, Rossky PJ, Borgis D.

J Chem Phys. 2009 Jul 14;131(2):024119. doi: 10.1063/1.3173276.

PMID:
19603982
50.

Effect of temperature on the structure and phase behavior of water confined by hydrophobic, hydrophilic, and heterogeneous surfaces.

Giovambattista N, Rossky PJ, Debenedetti PG.

J Phys Chem B. 2009 Oct 22;113(42):13723-34. doi: 10.1021/jp9018266.

PMID:
19435300

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