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Items: 1 to 20 of 73

1.

Molecular dynamics simulations of nano-confined methanol and methanol-water mixtures between infinite graphite plates: Structure and dynamics.

Mosaddeghi H, Alavi S, Kowsari MH, Najafi B, Az'hari S, Afshar Y.

J Chem Phys. 2019 Apr 14;150(14):144510. doi: 10.1063/1.5088030.

PMID:
30981262
2.

Interfacial properties of hydrocarbon/water systems predicted by molecular dynamic simulations.

Naeiji P, Woo TK, Alavi S, Varaminian F, Ohmura R.

J Chem Phys. 2019 Mar 21;150(11):114703. doi: 10.1063/1.5078739.

PMID:
30901995
3.

Beyond the halogen bond: general discussion.

Aakeröy CB, Alavi S, Beer PD, Beyeh NK, Brammer L, Bryce DL, Clark T, Cottrell SJ, Del Bene JE, Edwards AJ, Esterhuysen C, Friščić T, Guru Row TN, Kennepohl P, Lloyd GO, Roy Choudhury A, Scheiner S, Southern SA, Taylor MS, Tsuzuki S, Vargas-Baca I.

Faraday Discuss. 2017 Oct 13;203:227-244. doi: 10.1039/c7fd90062g. No abstract available.

PMID:
28971194
4.

Solid-state chemistry and applications: general discussion.

Aakeröy CB, Alavi S, Beyeh NK, Brammer L, Branca M, Bryce DL, Christopherson JC, Clark T, Cottrell SJ, Del Bene JE, Dichiarante V, Edwards AJ, Erdelyi M, Esterhuysen C, Fourmigué M, Friščić T, Kennepohl P, Legon AC, Lloyd GO, Murray JS, Mustoe CL, Pennington WT, Rosokha SV, Roy Choudhury A, Scheiner S, Szell PMJ, Taylor MS, Tsuzuki S.

Faraday Discuss. 2017 Oct 13;203:459-483. doi: 10.1039/c7fd90064c. No abstract available.

PMID:
28967659
5.

Computational approaches and sigma-hole interactions: general discussion.

Aakeröy CB, Alavi S, Brammer L, Bryce DL, Clark T, Del Bene JE, Edwards AJ, Esterhuysen C, Guru Row TN, Kennepohl P, Legon AC, Lloyd GO, Murray JS, Pennington WT, Politzer P, Riley KE, Rosokha SV, Scheiner S, Tsuzuki S, Vargas-Baca I.

Faraday Discuss. 2017 Sep 29. doi: 10.1039/c7fd90061a. [Epub ahead of print] No abstract available.

PMID:
28960014
6.

The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates.

Dureckova H, Woo TK, Udachin KA, Ripmeester JA, Alavi S.

Faraday Discuss. 2017 Oct 13;203:61-77. doi: 10.1039/c7fd00064b.

PMID:
28722076
7.
8.

Phase Transition of a Structure II Cubic Clathrate Hydrate to a Tetragonal Form.

Takeya S, Fujihisa H, Yamawaki H, Gotoh Y, Ohmura R, Alavi S, Ripmeester JA.

Angew Chem Int Ed Engl. 2016 Aug 1;55(32):9287-91. doi: 10.1002/anie.201602733. Epub 2016 Jun 27.

PMID:
27346760
9.

Selective occupancy of methane by cage symmetry in TBAB ionic clathrate hydrate.

Muromachi S, Udachin KA, Alavi S, Ohmura R, Ripmeester JA.

Chem Commun (Camb). 2016 Apr 25;52(32):5621-4. doi: 10.1039/c6cc00264a.

PMID:
27030139
10.

Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases.

Dureckova H, Woo TK, Alavi S.

J Chem Phys. 2016 Jan 28;144(4):044501. doi: 10.1063/1.4940321.

PMID:
26827220
11.

Formation of methane nano-bubbles during hydrate decomposition and their effect on hydrate growth.

Bagherzadeh SA, Alavi S, Ripmeester J, Englezos P.

J Chem Phys. 2015 Jun 7;142(21):214701. doi: 10.1063/1.4920971.

PMID:
26049510
12.

A molecular dynamics study of guest-host hydrogen bonding in alcohol clathrate hydrates.

Hiratsuka M, Ohmura R, Sum AK, Alavi S, Yasuoka K.

Phys Chem Chem Phys. 2015 May 21;17(19):12639-47. doi: 10.1039/c4cp05732e.

PMID:
25905113
13.

Why ice-binding type I antifreeze protein acts as a gas hydrate crystal inhibitor.

Bagherzadeh SA, Alavi S, Ripmeester JA, Englezos P.

Phys Chem Chem Phys. 2015 Apr 21;17(15):9984-90. doi: 10.1039/c4cp05003g.

PMID:
25786071
14.

Facilitating guest transport in clathrate hydrates by tuning guest-host interactions.

Moudrakovski IL, Udachin KA, Alavi S, Ratcliffe CI, Ripmeester JA.

J Chem Phys. 2015 Feb 21;142(7):074705. doi: 10.1063/1.4907720.

PMID:
25702022
15.

Antifreezes act as catalysts for methane hydrate formation from ice.

McLaurin G, Shin K, Alavi S, Ripmeester JA.

Angew Chem Int Ed Engl. 2014 Sep 22;53(39):10429-33. doi: 10.1002/anie.201403638. Epub 2014 Aug 11.

PMID:
25132532
16.

Inter-cage dynamics in structure I, II, and H fluoromethane hydrates as studied by NMR and molecular dynamics simulations.

Torres Trueba A, Kroon MC, Peters CJ, Moudrakovski IL, Ratcliffe CI, Alavi S, Ripmeester JA.

J Chem Phys. 2014 Jun 7;140(21):214703. doi: 10.1063/1.4874636.

PMID:
24908031
17.

Methanol incorporation in clathrate hydrates and the implications for oil and gas pipeline flow assurance and icy planetary bodies.

Shin K, Udachin KA, Moudrakovski IL, Leek DM, Alavi S, Ratcliffe CI, Ripmeester JA.

Proc Natl Acad Sci U S A. 2013 May 21;110(21):8437-42. doi: 10.1073/pnas.1302812110. Epub 2013 May 9.

18.

Water proton configurations in structures I, II, and H clathrate hydrate unit cells.

Takeuchi F, Hiratsuka M, Ohmura R, Alavi S, Sum AK, Yasuoka K.

J Chem Phys. 2013 Mar 28;138(12):124504. doi: 10.1063/1.4795499.

PMID:
23556733
19.

Synthesis and characterization of a structure H hydrate formed with carbon dioxide and 3,3-dimethyl-2-butanone.

Tezuka K, Shen R, Watanabe T, Takeya S, Alavi S, Ripmeester JA, Ohmura R.

Chem Commun (Camb). 2013 Jan 18;49(5):505-7. doi: 10.1039/c2cc37717a.

PMID:
23202268
20.

Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates.

Mosaddeghi H, Alavi S, Kowsari MH, Najafi B.

J Chem Phys. 2012 Nov 14;137(18):184703. doi: 10.1063/1.4763984.

PMID:
23163385

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