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Items: 1 to 20 of 440

1.

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

Hummelshøj JS, Landis DD, Voss J, Jiang T, Tekin A, Bork N, Dułak M, Mortensen JJ, Adamska L, Andersin J, Baran JD, Barmparis GD, Bell F, Bezanilla AL, Bjork J, Björketun ME, Bleken F, Buchter F, Bürkle M, Burton PD, Buus BB, Calborean A, Calle-Vallejo F, Casolo S, Chandler BD, Chi DH, Czekaj I, Datta S, Datye A, DeLaRiva A, Despoja V, Dobrin S, Engelund M, Ferrighi L, Frondelius P, Fu Q, Fuentes A, Fürst J, García-Fuente A, Gavnholt J, Goeke R, Gudmundsdottir S, Hammond KD, Hansen HA, Hibbitts D, Hobi E Jr, Howalt JG, Hruby SL, Huth A, Isaeva L, Jelic J, Jensen IJ, Kacprzak KA, Kelkkanen A, Kelsey D, Kesanakurthi DS, Kleis J, Klüpfel PJ, Konstantinov I, Korytar R, Koskinen P, Krishna C, Kunkes E, Larsen AH, Lastra JM, Lin H, Lopez-Acevedo O, Mantega M, Martínez JI, Mesa IN, Mowbray DJ, Mýrdal JS, Natanzon Y, Nistor A, Olsen T, Park H, Pedroza LS, Petzold V, Plaisance C, Rasmussen JA, Ren H, Rizzi M, Ronco AS, Rostgaard C, Saadi S, Salguero LA, Santos EJ, Schoenhalz AL, Shen J, Smedemand M, Stausholm-Møller OJ, Stibius M, Strange M, Su HB, Temel B, Toftelund A, Tripkovic V, Vanin M, Viswanathan V, Vojvodic A, Wang S, Wellendorff J, Thygesen KS, Rossmeisl J, Bligaard T, Jacobsen KW, Nørskov JK, Vegge T.

J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892.

PMID:
19586090
2.

Hydrogen storage methods.

Züttel A.

Naturwissenschaften. 2004 Apr;91(4):157-72. Epub 2004 Mar 17. Review.

PMID:
15085273
3.

Bonding of seven carbonyl groups to a single metal atom: theoretical study of M(CO)n (M = Ti, Zr, Hf; n = 7, 6, 5, 4).

Luo Q, Li QS, Yu ZH, Xie Y, King RB, Schaefer HF 3rd.

J Am Chem Soc. 2008 Jun 18;130(24):7756-65. doi: 10.1021/ja8003655. Epub 2008 May 21.

PMID:
18491904
4.
5.
7.

Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study.

Lochan RC, Khaliullin RZ, Head-Gordon M.

Inorg Chem. 2008 May 19;47(10):4032-44. doi: 10.1021/ic701625g. Epub 2008 Apr 19.

PMID:
18422312
8.

Hydrogen release studies of alkali metal amidoboranes.

Luedtke AT, Autrey T.

Inorg Chem. 2010 Apr 19;49(8):3905-10. doi: 10.1021/ic100119m.

PMID:
20232793
9.

Nonlinear optical properties of alkalides Li+(calix[4]pyrrole)M- (M = Li, Na, and K): alkali anion atomic number dependence.

Chen W, Li ZR, Wu D, Li Y, Sun CC, Gu FL, Aoki Y.

J Am Chem Soc. 2006 Feb 1;128(4):1072-3.

PMID:
16433512
10.

Transition metals as electron traps. II. Structures, energetics and electron transfer dissociations of ternary Co, Ni and Zn-peptide complexes in the gas phase.

Turecek F, Holm AI, Panja S, Nielsen SB, Hvelplund P.

J Mass Spectrom. 2009 Oct;44(10):1518-31. doi: 10.1002/jms.1642.

PMID:
19753554
11.

A study of electronic structures of Pt3M (M=Ti,V,Cr,Fe,Co,Ni) polycrystalline alloys with valence-band photoemission spectroscopy.

Mun BS, Watanabe M, Rossi M, Stamenkovic V, Markovic NM, Ross PN Jr.

J Chem Phys. 2005 Nov 22;123(20):204717.

PMID:
16351303
12.

Structural stability and decomposition of Mg(BH(4))(2) isomorphs-an ab initio free energy study.

Voss J, Hummelshøj JS, Lodziana Z, Vegge T.

J Phys Condens Matter. 2009 Jan 7;21(1):012203. doi: 10.1088/0953-8984/21/1/012203. Epub 2008 Dec 1.

PMID:
21817204
13.

On the structure and bonding of first row transition metal ozone carbonyl hydrides.

Venter GA, Raubenheimer HG, Dillen J.

J Phys Chem A. 2007 Aug 23;111(33):8193-201. Epub 2007 Jul 28.

PMID:
17661454
14.

Table salt and other alkali metal chloride oligomers: structure, stability, and bonding.

Bickelhaupt FM, Solà M, Guerra CF.

Inorg Chem. 2007 Jun 25;46(13):5411-8. Epub 2007 Jun 1.

PMID:
17539633
15.

Linear energy relationships for the octahedral preference of Mg, Ca and transition metal ions.

Pontikis G, Borden J, Martínek V, Florián J.

J Phys Chem A. 2009 Apr 16;113(15):3588-93. doi: 10.1021/jp808928f.

PMID:
19323489
17.
18.

Ab initio study on the hydrogen desorption from MH-NH3 (M = Li, Na, K) hydrogen storage systems.

Yamane A, Shimojo F, Hoshino K, Ichikawa T, Kojima Y.

J Chem Phys. 2011 Mar 28;134(12):124515. doi: 10.1063/1.3562122.

PMID:
21456684
19.

Density functional theory study of pyrophyllite and M-montmorillonites (M = Li, Na, K, Mg, and Ca): role of dispersion interactions.

Voora VK, Al-Saidi WA, Jordan KD.

J Phys Chem A. 2011 Sep 1;115(34):9695-703. doi: 10.1021/jp201277f. Epub 2011 Apr 26.

PMID:
21520925
20.

Probing Lewis acidity of Y(BH4)3 via its reactions with MBH4 (M = Li, Na, K, NMe4).

Jaroń T, Grochala W.

Dalton Trans. 2011 Dec 28;40(48):12808-17. doi: 10.1039/c1dt10955c. Epub 2011 Nov 3.

PMID:
22052250
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