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Items: 1 to 20 of 309

1.

Ab initio and DFT studies on methanol-water clusters.

Mandal A, Prakash M, Kumar RM, Parthasarathi R, Subramanian V.

J Phys Chem A. 2010 Feb 18;114(6):2250-8. doi: 10.1021/jp909397z.

PMID:
20104906
2.

Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.

Ruckenstein E, Shulgin IL, Tilson JL.

J Phys Chem A. 2005 Feb 10;109(5):807-15.

PMID:
16838951
3.

Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.

Prakash M, Gopalsamy K, Subramanian V.

J Chem Phys. 2011 Dec 7;135(21):214308. doi: 10.1063/1.3663708.

PMID:
22149793
4.

Benzene-water (BZWn (n = 1-10)) clusters.

Prakash M, Samy KG, Subramanian V.

J Phys Chem A. 2009 Dec 17;113(50):13845-52. doi: 10.1021/jp906770x.

PMID:
19886616
5.
6.

Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N(2)H(7) (+).

García-Fernández P, García-Canales L, García-Lastra JM, Junquera J, Moreno M, Aramburu JA.

J Chem Phys. 2008 Sep 28;129(12):124313. doi: 10.1063/1.2980053.

PMID:
19045029
7.

Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study.

Vassilev P, Louwerse MJ, Baerends EJ.

J Phys Chem B. 2005 Dec 15;109(49):23605-10.

PMID:
16375337
8.

DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.

Varadwaj PR, Cukrowski I, Marques HM.

J Phys Chem A. 2008 Oct 23;112(42):10657-66. doi: 10.1021/jp803961s. Epub 2008 Sep 30.

PMID:
18823109
9.
12.
14.

Theoretical study on the spectroscopic properties of CO3(*-).nH2O clusters: extrapolation to bulk.

Pathak AK, Mukherjee T, Maity DK.

Chemphyschem. 2008 Oct 24;9(15):2259-64. doi: 10.1002/cphc.200800429.

PMID:
18821543
15.

Ammonia-water cation and ammonia dimer cation.

Kim H, Lee HM.

J Phys Chem A. 2009 Jun 25;113(25):6859-64. doi: 10.1021/jp903093a.

PMID:
19534557
16.
17.

Effect of additional hydrogen peroxide to H2O2...(H2O)n, n=1 and 2 complexes: quantum chemical study.

Kulkarni AD, Pathak RK, Bartolotti LJ.

J Chem Phys. 2006 Jun 7;124(21):214309.

PMID:
16774409
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20.

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons.

Cabaleiro-Lago EM, Carrazana-García JA, Rodríguez-Otero J.

J Chem Phys. 2009 Jun 21;130(23):234307. doi: 10.1063/1.3152577.

PMID:
19548727
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