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Similar articles for PubMed (Select 21832390)

1.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM.

J Phys Condens Matter. 2009 Sep 30;21(39):395502. doi: 10.1088/0953-8984/21/39/395502. Epub 2009 Sep 1.

PMID:
21832390
2.

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution.

Timrov I, Andreussi O, Biancardi A, Marzari N, Baroni S.

J Chem Phys. 2015 Jan 21;142(3):034111. doi: 10.1063/1.4905604.

PMID:
25612693
3.

High quantum efficiency photocathode simulation for the investigation of novel structured designs.

Opachich YP, Ross PW, MacPhee AG, Hilsabeck TJ, Nagel SR, Huffman E, Bell PM, Bradley DK, Koch JA, Landen OL.

Rev Sci Instrum. 2014 Nov;85(11):11D625. doi: 10.1063/1.4893942.

PMID:
25430201
4.

Reliability evaluation of thermophysical properties from first-principles calculations.

Palumbo M, Fries SG, Dal Corso A, Kürmann F, Hickel T, Neugebauer J.

J Phys Condens Matter. 2014 Aug 20;26(33):335401. doi: 10.1088/0953-8984/26/33/335401. Epub 2014 Jul 29.

PMID:
25071092
5.

Performance analysis of electronic structure codes on HPC systems: a case study of SIESTA.

Corsetti F.

PLoS One. 2014 Apr 18;9(4):e95390. doi: 10.1371/journal.pone.0095390. eCollection 2014.

6.

Integrating open-source software applications to build molecular dynamics systems.

Allen BM, Predecki PK, Kumosa M.

J Comput Chem. 2014 Apr 5;35(9):756-64. doi: 10.1002/jcc.23537. Epub 2014 Feb 4.

PMID:
24497415
7.

Private quantum subsystems.

Jochym-O'Connor T, Kribs DW, Laflamme R, Plosker S.

Phys Rev Lett. 2013 Jul 19;111(3):030502. Epub 2013 Jul 15.

PMID:
23909301
8.

Communication: Spin-free quantum computational simulations and symmetry adapted states.

Whitfield JD.

J Chem Phys. 2013 Jul 14;139(2):021105. doi: 10.1063/1.4812566.

PMID:
23862919
9.

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory.

Richard RM, Herbert JM.

J Chem Phys. 2012 Aug 14;137(6):064113. doi: 10.1063/1.4742816.

PMID:
22897261
10.

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

Andrade X, Alberdi-Rodriguez J, Strubbe DA, Oliveira MJ, Nogueira F, Castro A, Muguerza J, Arruabarrena A, Louie SG, Aspuru-Guzik A, Rubio A, Marques MA.

J Phys Condens Matter. 2012 Jun 13;24(23):233202. doi: 10.1088/0953-8984/24/23/233202. Epub 2012 May 4.

PMID:
22562950
11.

Recent performance improvements to the DFT and TDDFT in GAMESS.

Lasinski ME, Romero NA, Brown ST, Blaudeau JP.

J Comput Chem. 2012 Mar 15;33(7):723-31. doi: 10.1002/jcc.22890. Epub 2012 Jan 13.

PMID:
22241553
12.

Scattered-wave-packet formalism with applications to barrier scattering and quantum transistors.

Chou CC, Wyatt RE.

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Nov;84(5 Pt 2):056707. Epub 2011 Nov 23.

PMID:
22181547
13.

Special section on biomimetics of movement.

Carpi F, Erb R, Jeronimidis G.

Bioinspir Biomim. 2011 Nov 29;6(4):040201. [Epub ahead of print]

PMID:
22128305
14.

Periodic projector augmented wave density functional calculations on the hexachlorobenzene crystal and comparison with the experimental multipolar charge density model.

Aubert E, Lebègue S, Marsman M, Bui TT, Jelsch C, Dahaoui S, Espinosa E, Angyán JG.

J Phys Chem A. 2011 Dec 22;115(50):14484-94. doi: 10.1021/jp206623x. Epub 2011 Nov 22.

PMID:
22040091
15.

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

Ferrer S, Ruiz-Pernía J, Martí S, Moliner V, Tuñón I, Bertrán J, Andrés J.

Adv Protein Chem Struct Biol. 2011;85:81-142. doi: 10.1016/B978-0-12-386485-7.00003-X. Review.

PMID:
21920322
16.

MyMolDB: a micromolecular database solution with open source and free components.

Xia B, Tai ZF, Gu YC, Li BJ, Ding LS, Zhou Y.

J Comput Chem. 2011 Oct;32(13):2942-8. doi: 10.1002/jcc.21874. Epub 2011 Jul 5.

PMID:
21728180
17.

Charge transport in nanoscale junctions.

Albrecht T, Kornyshev A, Bjørnholm T.

J Phys Condens Matter. 2008 Sep 3;20(37):370301. doi: 10.1088/0953-8984/20/37/370301. Epub 2008 Aug 6.

PMID:
21694407
18.

Electronic structure modeling in an engineering context (abstract only).

Geller CB.

J Phys Condens Matter. 2008 Feb 13;20(6):064225. doi: 10.1088/0953-8984/20/6/064225. Epub 2008 Jan 24.

PMID:
21693887
19.

First-principles computation of the electronic and dynamical properties of solids and nanostructures with ABINIT (abstract only).

Verstraete M.

J Phys Condens Matter. 2008 Feb 13;20(6):064212. doi: 10.1088/0953-8984/20/6/064212. Epub 2008 Jan 24.

PMID:
21693874
20.

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code.

Skylaris CK, Haynes PD, Mostofi AA, Payne MC.

J Phys Condens Matter. 2008 Feb 13;20(6):064209. doi: 10.1088/0953-8984/20/6/064209. Epub 2008 Jan 24.

PMID:
21693871
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