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Items: 1 to 20 of 81

1.

Projector augmented-wave method.

Blöchl PE.

Phys Rev B Condens Matter. 1994 Dec 15;50(24):17953-17979. No abstract available.

PMID:
9976227
2.

Relaxed core projector-augmented-wave method.

Marsman M, Kresse G.

J Chem Phys. 2006 Sep 14;125(10):104101.

PMID:
16999509
3.

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.

Marsman M, Grüneis A, Paier J, Kresse G.

J Chem Phys. 2009 May 14;130(18):184103. doi: 10.1063/1.3126249.

PMID:
19449904
4.

Time-dependent density-functional theory in the projector augmented-wave method.

Walter M, Häkkinen H, Lehtovaara L, Puska M, Enkovaara J, Rostgaard C, Mortensen JJ.

J Chem Phys. 2008 Jun 28;128(24):244101. doi: 10.1063/1.2943138.

PMID:
18601311
5.

Projector-basis technique and Car-Parrinello scaling in mixed-basis, linearized-augmented-plane-wave, and extended linearized-augmented-plane-wave electronic-structure methods.

Singh DJ, Krakauer H, Haas C, Liu AY.

Phys Rev B Condens Matter. 1992 Nov 15;46(20):13065-13072. No abstract available.

PMID:
10003345
6.

Visualization of surgical 3D information with projector-based augmented reality.

Kahrs LA, Hoppe H, Eggers G, Raczkowsky J, Marmulla R, Wörn H.

Stud Health Technol Inform. 2005;111:243-6.

PMID:
15718736
7.

First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view.

Bonhomme C, Gervais C, Babonneau F, Coelho C, Pourpoint F, Azaïs T, Ashbrook SE, Griffin JM, Yates JR, Mauri F, Pickard CJ.

Chem Rev. 2012 Nov 14;112(11):5733-79. doi: 10.1021/cr300108a. Epub 2012 Nov 1. No abstract available.

PMID:
23113537
8.
9.

Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides.

Chapman RP, Bryce DL.

Phys Chem Chem Phys. 2009 Aug 28;11(32):6987-98. doi: 10.1039/b906627f. Epub 2009 Jun 18.

PMID:
19652833
11.

DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine.

Maul R, Ortmann F, Preuss M, Hannewald K, Bechstedt F.

J Comput Chem. 2007 Aug;28(11):1817-33.

PMID:
17394241
12.

Geometry optimization of periodic systems using internal coordinates.

Bucko T, Hafner J, Angyán JG.

J Chem Phys. 2005 Mar 22;122(12):124508.

PMID:
15836398
13.

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.

Joyce SA, Yates JR, Pickard CJ, Mauri F.

J Chem Phys. 2007 Nov 28;127(20):204107.

PMID:
18052419
14.

Projector-based augmented reality for intuitive intraoperative guidance in image-guided 3D interstitial brachytherapy.

Krempien R, Hoppe H, Kahrs L, Daeuber S, Schorr O, Eggers G, Bischof M, Munter MW, Debus J, Harms W.

Int J Radiat Oncol Biol Phys. 2008 Mar 1;70(3):944-52. doi: 10.1016/j.ijrobp.2007.10.048. Epub 2007 Dec 31.

PMID:
18164834
15.

Phenanthrenequinone adsorbed on Si(001): geometries, electronic properties, and optical response.

Hermann A, Schmidt WG, Bechstedt F.

J Phys Chem B. 2005 Apr 28;109(16):7928-33.

PMID:
16851925
16.

Structural and electronic properties of Li(2)b(4)O(7).

Islam MM, Maslyuk VV, Bredow T, Minot C.

J Phys Chem B. 2005 Jul 21;109(28):13597-604.

PMID:
16852703
17.

First-principles local density approximation + U and generalized gradient approximation + U study of plutonium oxides.

Sun B, Zhang P, Zhao XG.

J Chem Phys. 2008 Feb 28;128(8):084705. doi: 10.1063/1.2833553.

PMID:
18315070
18.
19.

Electronic excitations of glycine, alanine, and cysteine conformers from first-principles calculations.

Maul R, Preuss M, Ortmann F, Hannewald K, Bechstedt F.

J Phys Chem A. 2007 May 24;111(20):4370-7. Epub 2007 Apr 27.

PMID:
17461555
20.

Hydrogen bonding in the LaNi3BH3 hydride.

Orgaz E, Aburto A.

J Chem Phys. 2006 Oct 14;125(14):144708.

PMID:
17042632

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