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Items: 1 to 20 of 108

1.

Liquid dimethyl carbonate: a quantum chemical and molecular dynamics study.

Reddy SK, Balasubramanian S.

J Phys Chem B. 2012 Dec 27;116(51):14892-902. doi: 10.1021/jp309374m. Epub 2012 Dec 13.

PMID:
23198738
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3.

Conformational studies of cyclopropylmethyl isothiocyanate from temperature-dependent FT-IR spectra of rare gas solutions and ab initio calculations.

Zheng C, Guirgis GA, Herrebout WA, van der Veken BJ, Wurrey CJ, Durig JR.

J Phys Chem A. 2006 Jul 27;110(29):9057-70.

PMID:
16854016
4.

Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics.

Fry JL, Nizkorodov SA, Okumura M, Roehl CM, Francisco JS, Wennberg PO.

J Chem Phys. 2004 Jul 15;121(3):1432-48.

PMID:
15260688
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9.

Mechanistic insights into the dissociation and decomposition of carbonic acid in water via the hydroxide route: an ab initio metadynamics study.

Galib M, Hanna G.

J Phys Chem B. 2011 Dec 22;115(50):15024-35. doi: 10.1021/jp207752m. Epub 2011 Nov 22.

PMID:
22053746
10.

Internal rotation in peroxynitrous acid (ONOOH).

McGrath MP, Rowland FS.

J Chem Phys. 2005 Apr 1;122(13):134312.

PMID:
15847470
11.

Is 2-cyclopropylpropene really gauche?

Durig JR, Zheng C, Marzluf KR, Marquez GB, Guirgis GA, Wurrey CJ, Kilway KV.

Spectrochim Acta A Mol Biomol Spectrosc. 2005 May;61(7):1357-73.

PMID:
15820869
12.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.

Arul Murugan N, Chandra Jha P, Agren H.

Phys Chem Chem Phys. 2009 Aug 14;11(30):6482-9. doi: 10.1039/b902816a. Epub 2009 May 28.

PMID:
19809680
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14.

Quantum chemistry and molecular dynamics simulation study of dimethyl carbonate: ethylene carbonate electrolytes doped with LiPF6.

Borodin O, Smith GD.

J Phys Chem B. 2009 Feb 12;113(6):1763-76. doi: 10.1021/jp809614h.

PMID:
19146427
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16.

Ab initio molecular dynamics of liquid hydrogen chloride.

Dubois V, Pasquarello A.

J Chem Phys. 2005 Mar 15;122(11):114512.

PMID:
15836234
17.

Microwave spectra, planarity, and conformational preferences of cis- and trans-N-vinylformamide.

Møllendal H, Samdal S.

J Phys Chem A. 2012 Dec 13;116(49):12073-81. doi: 10.1021/jp309552m. Epub 2012 Nov 29.

PMID:
23157609
18.

Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution.

Jezierska A, Panek J, Borstnik U, Mavri J, Janezic D.

J Phys Chem B. 2007 May 17;111(19):5243-8. Epub 2007 Apr 21.

PMID:
17447809
19.

Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach.

Almeida TS, Coutinho K, Costa Cabral BJ, Canuto S.

J Chem Phys. 2008 Jan 7;128(1):014506. doi: 10.1063/1.2804420.

PMID:
18190203
20.

Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.

Kumar PP, Kalinichev AG, Kirkpatrick RJ.

J Chem Phys. 2007 May 28;126(20):204315.

PMID:
17552770
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