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Items: 1 to 50 of 114

1.

Simulations of water structure and the possibility of ice nucleation on selected crystal planes of K-feldspar.

Soni A, Patey GN.

J Chem Phys. 2019 Jun 7;150(21):214501. doi: 10.1063/1.5094645.

PMID:
31176327
2.

Structural behavior of aqueous t-butanol solutions from large-scale molecular dynamics simulations.

Overduin SD, Perera A, Patey GN.

J Chem Phys. 2019 May 14;150(18):184504. doi: 10.1063/1.5097011.

PMID:
31091933
3.

The influence of ion hydration on nucleation and growth of LiF crystals in aqueous solution.

Lanaro G, Patey GN.

J Chem Phys. 2018 Jan 14;148(2):024507. doi: 10.1063/1.5001521.

PMID:
29331123
4.

Mechanism of Urea Crystal Dissolution in Water from Molecular Dynamics Simulation.

Anand A, Patey GN.

J Phys Chem B. 2018 Jan 25;122(3):1213-1222. doi: 10.1021/acs.jpcb.7b07096. Epub 2018 Jan 8.

PMID:
29260571
5.

Biotransformation, antioxidant and histopathological biomarker responses to contaminants in European and American yellow eels from the Gironde and St. Lawrence estuaries.

Patey G, Couillard CM, Pierron F, Baudrimont M, Couture P.

Chemosphere. 2017 Dec;188:292-303. doi: 10.1016/j.chemosphere.2017.08.139. Epub 2017 Aug 28.

PMID:
28888117
6.

Comparison of simulation and experimental results for a model aqueous tert-butanol solution.

Overduin SD, Patey GN.

J Chem Phys. 2017 Jul 14;147(2):024503. doi: 10.1063/1.4990505.

PMID:
28711046
7.

Crystal structures of model lithium halides in bulk phase and in clusters.

Lanaro G, Patey GN.

J Chem Phys. 2017 Apr 21;146(15):154501. doi: 10.1063/1.4979926.

PMID:
28433031
8.

A molecular dynamics investigation of the influence of water structure on ion conduction through a carbon nanotube.

Liu L, Patey GN.

J Chem Phys. 2017 Feb 21;146(7):074502. doi: 10.1063/1.4975690.

PMID:
28228035
9.

Birth of NaCl Crystals: Insights from Molecular Simulations.

Lanaro G, Patey GN.

J Phys Chem B. 2016 Sep 1;120(34):9076-87. doi: 10.1021/acs.jpcb.6b05291. Epub 2016 Aug 10.

PMID:
27454568
10.

Simulated conduction rates of water through a (6,6) carbon nanotube strongly depend on bulk properties of the model employed.

Liu L, Patey GN.

J Chem Phys. 2016 May 14;144(18):184502. doi: 10.1063/1.4948485.

PMID:
27179490
11.

Simulations of Ice Nucleation by Model AgI Disks and Plates.

Zielke SA, Bertram AK, Patey GN.

J Phys Chem B. 2016 Mar 10;120(9):2291-9. doi: 10.1021/acs.jpcb.5b06605. Epub 2016 Feb 25.

PMID:
26878341
12.

Simulations of Ice Nucleation by Kaolinite (001) with Rigid and Flexible Surfaces.

Zielke SA, Bertram AK, Patey GN.

J Phys Chem B. 2016 Mar 3;120(8):1726-34. doi: 10.1021/acs.jpcb.5b09052. Epub 2015 Nov 13.

PMID:
26524230
13.

Fluctuations and local ice structure in model supercooled water.

Overduin SD, Patey GN.

J Chem Phys. 2015 Sep 7;143(9):094504. doi: 10.1063/1.4929787.

PMID:
26342374
14.

Melting point trends and solid phase behaviors of model salts with ion size asymmetry and distributed cation charge.

Lindenberg EK, Patey GN.

J Chem Phys. 2015 Jul 14;143(2):024508. doi: 10.1063/1.4923344.

PMID:
26178119
15.

Molecular dynamics simulation of NaCl dissolution.

Lanaro G, Patey GN.

J Phys Chem B. 2015 Mar 19;119(11):4275-83. doi: 10.1021/jp512358s. Epub 2015 Mar 4.

PMID:
25704286
16.

Simulations of water transport through carbon nanotubes: how different water models influence the conduction rate.

Liu L, Patey GN.

J Chem Phys. 2014 Nov 14;141(18):18C518. doi: 10.1063/1.4896689.

PMID:
25399183
17.

A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces.

Zielke SA, Bertram AK, Patey GN.

J Phys Chem B. 2015 Jul 23;119(29):9049-55. doi: 10.1021/jp508601s. Epub 2014 Oct 6.

PMID:
25255062
18.

Understanding electrofreezing in water simulations.

Yan JY, Overduin SD, Patey GN.

J Chem Phys. 2014 Aug 21;141(7):074501. doi: 10.1063/1.4892586.

PMID:
25149795
19.

Structure and aggregation in model tetramethylurea solutions.

Gupta R, Patey GN.

J Chem Phys. 2014 Aug 14;141(6):064502. doi: 10.1063/1.4892411.

PMID:
25134583
20.

How distributed charge reduces the melting points of model ionic salts.

Lindenberg EK, Patey GN.

J Chem Phys. 2014 Mar 14;140(10):104504. doi: 10.1063/1.4867275.

PMID:
24628179
21.

The Brucella suis IbpA heat-shock chaperone is not required for virulence or for expression of the VirB type IV secretion system VirB8 protein.

Berta P, Bourg G, Hanna N, Saadeh B, Armengaud J, Patey G, O'Callaghan D.

Lett Appl Microbiol. 2014 Jun;58(6):564-8. doi: 10.1111/lam.12231. Epub 2014 Mar 8.

22.

Ice nucleation by electric surface fields of varying range and geometry.

Yan JY, Patey GN.

J Chem Phys. 2013 Oct 14;139(14):144501. doi: 10.1063/1.4824139.

PMID:
24116629
23.

An analysis of fluctuations in supercooled TIP4P/2005 water.

Overduin SD, Patey GN.

J Chem Phys. 2013 May 14;138(18):184502. doi: 10.1063/1.4803868.

PMID:
23676051
24.

How Crystals Nucleate and Grow in Aqueous NaCl Solution.

Chakraborty D, Patey GN.

J Phys Chem Lett. 2013 Feb 21;4(4):573-8. doi: 10.1021/jz302065w. Epub 2013 Jan 31.

PMID:
26281868
25.

Understanding the structure factor and isothermal compressibility of ambient water in terms of local structural environments.

Overduin SD, Patey GN.

J Phys Chem B. 2012 Oct 4;116(39):12014-20. doi: 10.1021/jp3075749. Epub 2012 Sep 24.

PMID:
22963671
26.

Aggregation in dilute aqueous tert-butyl alcohol solutions: insights from large-scale simulations.

Gupta R, Patey GN.

J Chem Phys. 2012 Jul 21;137(3):034509. doi: 10.1063/1.4731248.

PMID:
22830713
27.

Molecular dynamics simulations of ice nucleation by electric fields.

Yan JY, Patey GN.

J Phys Chem A. 2012 Jul 5;116(26):7057-64. doi: 10.1021/jp3039187. Epub 2012 Jun 22.

PMID:
22686470
28.

Influence of urea on tert-butyl alcohol aggregation in aqueous solutions.

Paul S, Patey GN.

J Phys Chem B. 2012 Apr 26;116(16):4991-5001. doi: 10.1021/jp300792p. Epub 2012 Apr 17.

PMID:
22480288
29.

Association and microheterogeneity in aqueous 2-butoxyethanol solutions.

Gupta R, Patey GN.

J Phys Chem B. 2011 Dec 29;115(51):15323-31. doi: 10.1021/jp209905g. Epub 2011 Dec 5.

PMID:
22082133
30.

A single amino acid change in the transmembrane domain of the VirB8 protein affects dimerization, interaction with VirB10 and Brucella suis virulence.

Andrieux L, Bourg G, Pirone A, O'Callaghan D, Patey G.

FEBS Lett. 2011 Aug 4;585(15):2431-6. doi: 10.1016/j.febslet.2011.07.004. Epub 2011 Jul 13.

31.

Charge ordering induces a smectic phase in oblate ionic liquid crystals.

Ganzenm├╝ller GC, Patey GN.

Phys Rev Lett. 2010 Sep 24;105(13):137801. Epub 2010 Sep 22.

PMID:
21230811
32.

Structure and adsorption of water in nonuniform cylindrical nanopores.

Torrie GM, Lakatos G, Patey GN.

J Chem Phys. 2010 Dec 14;133(22):224703. doi: 10.1063/1.3505453.

PMID:
21171692
33.

Observations of high-density ferroelectric ordered water in kaolinite trenches using Monte Carlo simulations.

Croteau T, Bertram AK, Patey GN.

J Phys Chem A. 2010 Aug 19;114(32):8396-405. doi: 10.1021/jp104643p.

PMID:
20701348
34.

The influence of water on the structural and transport properties of model ionic liquids.

Spohr HV, Patey GN.

J Chem Phys. 2010 Jun 21;132(23):234510. doi: 10.1063/1.3430561.

PMID:
20572724
35.

Structural and dynamical properties of ionic liquids: Competing influences of molecular properties.

Spohr HV, Patey GN.

J Chem Phys. 2010 Apr 21;132(15):154504. doi: 10.1063/1.3380830.

PMID:
20423186
36.

Water adsorption on kaolinite surfaces containing trenches.

Croteau T, Bertram AK, Patey GN.

J Phys Chem A. 2010 Feb 11;114(5):2171-8. doi: 10.1021/jp910045u.

PMID:
20085249
37.

Ion solvation in a water-urea mixture.

Yamazaki T, Kovalenko A, Murashov VV, Patey GN.

J Phys Chem B. 2010 Jan 14;114(1):613-9. doi: 10.1021/jp908814t.

PMID:
19947642
38.

An accurate equation of state for fluids and solids.

Parsafar GA, Spohr HV, Patey GN.

J Phys Chem B. 2009 Sep 3;113(35):11977-87. doi: 10.1021/jp903519c.

PMID:
19678647
39.

Wall-colloid interaction in nematic solvents: external field effects.

Sokolovska TG, Patey GN.

J Phys Condens Matter. 2009 Jun 17;21(24):245105. doi: 10.1088/0953-8984/21/24/245105. Epub 2009 May 21.

PMID:
21693938
40.

Simulation of water adsorption on kaolinite under atmospheric conditions.

Croteau T, Bertram AK, Patey GN.

J Phys Chem A. 2009 Jul 9;113(27):7826-33. doi: 10.1021/jp902453f.

PMID:
19514713
41.

Structural and dynamical properties of ionic liquids: The influence of charge location.

Spohr HV, Patey GN.

J Chem Phys. 2009 Mar 14;130(10):104506. doi: 10.1063/1.3078381.

PMID:
19292540
42.

Interactions between Brucella suis VirB8 and its homolog TraJ from the plasmid pSB102 underline the dynamic nature of type IV secretion systems.

Bourg G, Sube R, O'Callaghan D, Patey G.

J Bacteriol. 2009 May;191(9):2985-92. doi: 10.1128/JB.01426-08. Epub 2009 Feb 27.

43.

Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations.

Croteau T, Bertram AK, Patey GN.

J Phys Chem A. 2008 Oct 30;112(43):10708-12. doi: 10.1021/jp805615q. Epub 2008 Sep 11.

PMID:
18785690
44.

Structural and dynamical properties of ionic liquids: the influence of ion size disparity.

Spohr HV, Patey GN.

J Chem Phys. 2008 Aug 14;129(6):064517. doi: 10.1063/1.2968544.

PMID:
18715095
45.

Hydrophobic interactions in urea-trimethylamine-N-oxide solutions.

Paul S, Patey GN.

J Phys Chem B. 2008 Sep 4;112(35):11106-11. doi: 10.1021/jp803956s. Epub 2008 Aug 7.

PMID:
18683967
46.

Bridging the gap between phenomenology and microscopic theory: asymptotes in nematic colloids.

Sokolovska TG, Sokolovskii RO, Patey GN.

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Apr;77(4 Pt 1):041701. Epub 2008 Apr 11.

PMID:
18517637
47.

The influence of urea and trimethylamine-N-oxide on hydrophobic interactions.

Paul S, Patey GN.

J Phys Chem B. 2007 Jul 19;111(28):7932-3. Epub 2007 Jun 20.

PMID:
17580863
48.

Structure and interaction in aqueous urea-trimethylamine-N-oxide solutions.

Paul S, Patey GN.

J Am Chem Soc. 2007 Apr 11;129(14):4476-82. Epub 2007 Mar 21.

PMID:
17373796
49.

Water adsorption in ion-bearing nanopores.

Lakatos G, Patey GN.

J Chem Phys. 2007 Jan 14;126(2):024703.

PMID:
17228962
50.

Tracer diffusion in hard sphere fluids from molecular to hydrodynamic regimes.

Sokolovskii RO, Thachuk M, Patey GN.

J Chem Phys. 2006 Nov 28;125(20):204502.

PMID:
17144710

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