Deringer VL - Search Results

1

Stability of pristine and defective SnTe surfaces from first principles.

Deringer VL, Dronskowski R. Deringer VL, et al. Chemphyschem. 2013 Sep 16;14(13):3108-11. doi: 10.1002/cphc.201300265. Epub 2013 Jul 18. Chemphyschem. 2013. PMID: 23868325 No abstract available.

2

Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets.

Deringer VL, Tchougréeff AL, Dronskowski R. Deringer VL, et al. J Phys Chem A. 2011 Jun 2;115(21):5461-6. doi: 10.1021/jp202489s. Epub 2011 May 6. J Phys Chem A. 2011. PMID: 21548594

3

Hydrogen-bonding networks from first-principles: exploring the guanidine crystal.

Hoepfner V, Deringer VL, Dronskowski R. Hoepfner V, et al. Among authors: deringer vl. J Phys Chem A. 2012 May 10;116(18):4551-9. doi: 10.1021/jp2106132. Epub 2012 Mar 27. J Phys Chem A. 2012. PMID: 22420483

4

Synthesis, crystal structure, chemical bonding, and physical properties of the ternary Na/Mg stannide Na2MgSn.

Yamada T, Deringer VL, Dronskowski R, Yamane H. Yamada T, et al. Among authors: deringer vl. Inorg Chem. 2012 Apr 16;51(8):4810-6. doi: 10.1021/ic300184d. Epub 2012 Mar 27. Inorg Chem. 2012. PMID: 22452644

5

Chemical modeling of mixed occupations and site preferences in anisotropic crystal structures: case of complex intermetallic borides.

Deringer VL, Goerens C, Esters M, Dronskowski R, Fokwa BP. Deringer VL, et al. Inorg Chem. 2012 May 21;51(10):5677-85. doi: 10.1021/ic300023t. Epub 2012 May 3. Inorg Chem. 2012. PMID: 22554062

6

Ab initio study of the high-temperature phase transition in crystalline GeO2.

Deringer VL, Lumeij M, Stoffel RP, Dronskowski R. Deringer VL, et al. J Comput Chem. 2013 Oct 15;34(27):2320-6. doi: 10.1002/jcc.23387. Epub 2013 Jul 19. J Comput Chem. 2013. PMID: 23873721

7

Completing a family: LiCN3H4, the lightest alkali metal guanidinate.

Sawinski PK, Deringer VL, Dronskowski R. Sawinski PK, et al. Among authors: deringer vl. Dalton Trans. 2013 Nov 14;42(42):15080-7. doi: 10.1039/c3dt51820e. Epub 2013 Sep 2. Dalton Trans. 2013. PMID: 23999988

8

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids.

Maintz S, Deringer VL, Tchougréeff AL, Dronskowski R. Maintz S, et al. Among authors: deringer vl. J Comput Chem. 2013 Nov 5;34(29):2557-67. doi: 10.1002/jcc.23424. Epub 2013 Sep 10. J Comput Chem. 2013. PMID: 24022911

9

High-pressure synthesis and characterization of Li2Ca3[N2]3--an uncommon metallic diazenide with [N2]2- ions.

Schneider SB, Seibald M, Deringer VL, Stoffel RP, Frankovsky R, Friederichs GM, Laqua H, Duppel V, Jeschke G, Dronskowski R, Schnick W. Schneider SB, et al. Among authors: deringer vl. J Am Chem Soc. 2013 Nov 6;135(44):16668-79. doi: 10.1021/ja408816t. J Am Chem Soc. 2013. PMID: 24090235

10

Cooperativity of halogen, chalcogen, and pnictogen bonds in infinite molecular chains by electronic structure theory.

George J, Deringer VL, Dronskowski R. George J, et al. Among authors: deringer vl. J Phys Chem A. 2014 May 1;118(17):3193-200. doi: 10.1021/jp5015302. Epub 2014 Apr 18. J Phys Chem A. 2014. PMID: 24712662

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