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Items: 1 to 20 of 302

1.

Theoretical investigations on the chemical bonding, electronic structure, and optical properties of the metal-organic framework MOF-5.

Yang LM, Vajeeston P, Ravindran P, Fjellvåg H, Tilset M.

Inorg Chem. 2010 Nov 15;49(22):10283-90. doi: 10.1021/ic100694w. Epub 2010 Oct 20.

PMID:
20961146
2.

Revisiting isoreticular MOFs of alkaline earth metals: a comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A-IRMOF-1 (A = Be, Mg, Ca, Sr, Ba).

Yang LM, Vajeeston P, Ravindran P, Fjellvåg H, Tilset M.

Phys Chem Chem Phys. 2011 Jun 7;13(21):10191-203. doi: 10.1039/c0cp02944k. Epub 2011 Apr 19.

PMID:
21503357
3.

Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties.

Yang LM, Ravindran P, Vajeeston P, Tilset M.

Phys Chem Chem Phys. 2012 Apr 14;14(14):4713-23. doi: 10.1039/c2cp24091b. Epub 2012 Mar 1.

PMID:
22382620
4.

Metal-organic frameworks: structural, energetic, electronic, and mechanical properties.

Kuc A, Enyashin A, Seifert G.

J Phys Chem B. 2007 Jul 19;111(28):8179-86. Epub 2007 Jun 22.

PMID:
17585800
5.

Solid-state structure and calculated electronic structure, formation energy, chemical bonding, and optical properties of Zn4O(FMA)3 and its heavier congener Cd4O(FMA)3.

Yang LM, Ravindran P, Tilset M.

Inorg Chem. 2013 Apr 15;52(8):4217-28. doi: 10.1021/ic301928a. Epub 2013 Mar 28.

PMID:
23537322
6.

Density functional calculations, electronic structure, and optical properties of molybdenum bimetallic nitrides Pt2Mo3N and Pd2Mo3N.

Reshak AH, Auluck S, Kityk IV.

J Phys Chem B. 2011 Apr 7;115(13):3363-70. doi: 10.1021/jp1116382. Epub 2011 Mar 15.

PMID:
21405030
7.

Structural, electronic, bonding, and elastic properties of NH3BH3: a density functional study.

Lingam ChB, Babu KR, Tewari SP, Vaitheeswaran G.

J Comput Chem. 2011 Jun;32(8):1734-42. doi: 10.1002/jcc.21757. Epub 2011 Mar 21.

PMID:
21425297
8.
9.

Mechanical properties of hybrid inorganic-organic framework materials: establishing fundamental structure-property relationships.

Tan JC, Cheetham AK.

Chem Soc Rev. 2011 Feb;40(2):1059-80. doi: 10.1039/c0cs00163e. Epub 2011 Jan 10.

PMID:
21221446
10.

Density functional study of electronic, bonding, and vibrational properties of Ca(NH2BH3)2.

Lingam ChB, Babu KR, Tewari SP, Vaitheeswaran G.

J Comput Chem. 2012 Apr 5;33(9):987-97. doi: 10.1002/jcc.22929. Epub 2012 Feb 13.

PMID:
22331833
11.

Structural and electronic properties of ZrX2)and HfX2 (X=S and Se) from first principles calculations.

Jiang H.

J Chem Phys. 2011 May 28;134(20):204705. doi: 10.1063/1.3594205.

PMID:
21639465
12.

Metal-organic frameworks with functional pores for recognition of small molecules.

Chen B, Xiang S, Qian G.

Acc Chem Res. 2010 Aug 17;43(8):1115-24. doi: 10.1021/ar100023y.

PMID:
20450174
13.

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5.

Tafipolsky M, Amirjalayer S, Schmid R.

J Comput Chem. 2007 May;28(7):1169-76.

PMID:
17301955
14.

Ab initio study of hydrogen adsorption in MOF-5.

Sillar K, Hofmann A, Sauer J.

J Am Chem Soc. 2009 Mar 25;131(11):4143-50. doi: 10.1021/ja8099079.

PMID:
19253977
15.

First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6.

Yang J, Dolg M.

J Phys Chem B. 2006 Oct 5;110(39):19254-63.

PMID:
17004777
16.

Assembly of metal-organic frameworks from large organic and inorganic secondary building units: new examples and simplifying principles for complex structures.

Kim J, Chen B, Reineke TM, Li H, Eddaoudi M, Moler DB, O'Keeffe M, Yaghi OM.

J Am Chem Soc. 2001 Aug 29;123(34):8239-47.

PMID:
11516275
17.

Density functional calculations of the electronic structure of 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione.

Hussain Reshak A, Stys D, Auluck S, Kityk IV.

Phys Chem Chem Phys. 2010 Mar 28;12(12):2975-80. doi: 10.1039/b920743k. Epub 2010 Feb 3.

PMID:
20449389
19.

Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities.

Gibbs GV, Cox DF, Crawford TD, Rosso KM, Ross NL, Downs RT.

J Chem Phys. 2006 Feb 28;124(8):084704.

PMID:
16512733
20.

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