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Items: 1 to 20 of 181

1.

First-principle calculations of the Berry curvature of Bloch states for charge and spin transport of electrons.

Gradhand M, Fedorov DV, Pientka F, Zahn P, Mertig I, Györffy BL.

J Phys Condens Matter. 2012 May 30;24(21):213202. doi: 10.1088/0953-8984/24/21/213202. Epub 2012 May 11. Review.

PMID:
22575767
3.

Microscopic theory of non-adiabatic response in real and imaginary time.

De Grandi C, Polkovnikov A, Sandvik AW.

J Phys Condens Matter. 2013 Oct 9;25(40):404216. doi: 10.1088/0953-8984/25/40/404216. Epub 2013 Sep 11.

PMID:
24025690
4.

Photodissociation of HBr. 1. Electronic structure, photodissociation dynamics, and vector correlation coefficients.

Smolin AG, Vasyutinskii OS, Balint-Kurti GG, Brown A.

J Phys Chem A. 2006 Apr 27;110(16):5371-8.

PMID:
16623464
5.

The Berry curvature of the Bogoliubov quasiparticle Bloch states in the unconventional superconductor Sr2RuO4.

Gradhand M, Annett JF.

J Phys Condens Matter. 2014 Jul 9;26(27):274205. doi: 10.1088/0953-8984/26/27/274205. Epub 2014 Jun 17.

PMID:
24935869
6.

Self consistent tight binding model for dissociable water.

Lin Y, Wynveen A, Halley JW, Curtiss LA, Redfern PC.

J Chem Phys. 2012 May 7;136(17):174507. doi: 10.1063/1.4705667.

PMID:
22583249
7.

Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores.

Bravaya KB, Grigorenko BL, Nemukhin AV, Krylov AI.

Acc Chem Res. 2012 Feb 21;45(2):265-75. doi: 10.1021/ar2001556. Epub 2011 Sep 1.

PMID:
21882809
8.

Excess electron solvation in an imidazolium-based room-temperature ionic liquid revealed by ab initio molecular dynamics simulations.

Wang Z, Zhang L, Chen X, Cukier RI, Bu Y.

J Phys Chem B. 2009 Jun 18;113(24):8222-6. doi: 10.1021/jp902575s.

PMID:
19469567
9.

Ab initio electronic structure of thymine anions.

Svozil D, Frigato T, Havlas Z, Jungwirth P.

Phys Chem Chem Phys. 2005 Mar 7;7(5):840-5.

PMID:
19791370
11.

Model potential approaches for describing the interaction of excess electrons with water clusters: incorporation of long-range correlation effects.

Sommerfeld T, DeFusco A, Jordan KD.

J Phys Chem A. 2008 Nov 6;112(44):11021-35. doi: 10.1021/jp806077h.

PMID:
18959395
12.

Electronic transport between quantum Hall states and quantum anomalous Hall states in a graphene nanoribbon based heterojunction.

Xu XR, Cheng SG.

J Phys Condens Matter. 2013 Feb 20;25(7):075304. doi: 10.1088/0953-8984/25/7/075304. Epub 2013 Jan 23.

PMID:
23343589
13.

Pseudopotential generation.

Cao YG, Jiao ZK, Feng SS.

J Zhejiang Univ Sci. 2003 Mar-Apr;4(2):207-13.

PMID:
12659236
14.

Blowing the fuse: Berry's phase and runaway vibrations in molecular conductors.

Lü JT, Brandbyge M, Hedegård P.

Nano Lett. 2010 May 12;10(5):1657-63. doi: 10.1021/nl904233u.

PMID:
20380442
15.

Quantum effects in biological electron transfer.

de la Lande A, Babcock NS, Rezáč J, Lévy B, Sanders BC, Salahub DR.

Phys Chem Chem Phys. 2012 May 7;14(17):5902-18. doi: 10.1039/c2cp21823b. Epub 2012 Mar 20.

PMID:
22434318
16.

Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.

Miura M, Aoki Y.

J Comput Chem. 2009 Nov 15;30(14):2213-30. doi: 10.1002/jcc.21206.

PMID:
19266480
17.

Experimental simulation of quantum tunneling in small systems.

Feng GR, Lu Y, Hao L, Zhang FH, Long GL.

Sci Rep. 2013;3:2232. doi: 10.1038/srep02232.

18.

Tuning the effects of Landau level mixing on anisotropic transport in quantum Hall systems.

Smith PM, Kennett MP.

J Phys Condens Matter. 2012 Feb 8;24(5):055601. doi: 10.1088/0953-8984/24/5/055601. Epub 2012 Jan 6.

PMID:
22227599
19.

Difficulties in the ab initio description of electron transport through spin filters.

Kepenekian M, Gauyacq JP, Lorente N.

J Phys Condens Matter. 2014 Mar 12;26(10):104203. doi: 10.1088/0953-8984/26/10/104203. Epub 2014 Feb 19.

PMID:
24552973
20.

Universal transport signatures in two-electron molecular quantum dots: gate-tunable Hund's rule, underscreened Kondo effect and quantum phase transitions.

Florens S, Freyn A, Roch N, Wernsdorfer W, Balestro F, Roura-Bas P, Aligia AA.

J Phys Condens Matter. 2011 Jun 22;23(24):243202. doi: 10.1088/0953-8984/23/24/243202. Epub 2011 May 31.

PMID:
21625035
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