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Items: 1 to 20 of 120

1.

Prediction of electron energies in metal oxides.

Walsh A, Butler KT.

Acc Chem Res. 2014 Feb 18;47(2):364-72. doi: 10.1021/ar400115x. Epub 2013 Sep 25.

PMID:
24066925
2.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
3.

Structure-property relationships of curved aromatic materials from first principles.

Zoppi L, Martin-Samos L, Baldridge KK.

Acc Chem Res. 2014 Nov 18;47(11):3310-20. doi: 10.1021/ar5001132. Epub 2014 Jun 16.

PMID:
24933397
4.

Electronic properties of disordered organic semiconductors via QM/MM simulations.

Difley S, Wang LP, Yeganeh S, Yost SR, Van Voorhis T.

Acc Chem Res. 2010 Jul 20;43(7):995-1004. doi: 10.1021/ar900246s.

PMID:
20443554
5.

Oxide films at the nanoscale: new structures, new functions, and new materials.

Giordano L, Pacchioni G.

Acc Chem Res. 2011 Nov 15;44(11):1244-52. doi: 10.1021/ar200139y. Epub 2011 Aug 1.

PMID:
21805966
6.

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions.

Paesani F.

Acc Chem Res. 2016 Sep 20;49(9):1844-51. doi: 10.1021/acs.accounts.6b00285. Epub 2016 Aug 22.

PMID:
27548325
7.

Exploring the energy landscape of the charge transport levels in organic semiconductors at the molecular scale.

Cornil J, Verlaak S, Martinelli N, Mityashin A, Olivier Y, Van Regemorter T, D'Avino G, Muccioli L, Zannoni C, Castet F, Beljonne D, Heremans P.

Acc Chem Res. 2013 Feb 19;46(2):434-43. doi: 10.1021/ar300198p. Epub 2012 Nov 9.

PMID:
23140088
8.

Oxide surfaces.

Willmott P.

J Phys Condens Matter. 2008 Jul 2;20(26):260301. doi: 10.1088/0953-8984/20/26/260301. Epub 2008 Jun 9.

PMID:
21694334
9.

High-energy-surface engineered metal oxide micro- and nanocrystallites and their applications.

Kuang Q, Wang X, Jiang Z, Xie Z, Zheng L.

Acc Chem Res. 2014 Feb 18;47(2):308-18. doi: 10.1021/ar400092x. Epub 2013 Dec 17.

PMID:
24341353
10.

Achievements of DFT for the investigation of graphene-related nanostructures.

Botello-Méndez AR, Dubois SM, Lherbier A, Charlier JC.

Acc Chem Res. 2014 Nov 18;47(11):3292-300. doi: 10.1021/ar500281v. Epub 2014 Oct 28.

PMID:
25350633
11.

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
12.

Solar fuels via artificial photosynthesis.

Gust D, Moore TA, Moore AL.

Acc Chem Res. 2009 Dec 21;42(12):1890-8. doi: 10.1021/ar900209b.

PMID:
19902921
13.

Grand challenges in quantum-classical modeling of molecule-surface interactions.

Herbers CR, Li C, van der Vegt NF.

J Comput Chem. 2013 May 30;34(14):1177-88. doi: 10.1002/jcc.23247. Epub 2013 Feb 19.

PMID:
23420673
14.

The energetics of supported metal nanoparticles: relationships to sintering rates and catalytic activity.

Campbell CT.

Acc Chem Res. 2013 Aug 20;46(8):1712-9. doi: 10.1021/ar3003514. Epub 2013 Apr 22. Review.

PMID:
23607711
15.

Porous manganese oxide octahedral molecular sieves and octahedral layered materials.

Suib SL.

Acc Chem Res. 2008 Apr;41(4):479-87. doi: 10.1021/ar7001667. Epub 2008 Jan 31.

PMID:
18232663
16.

How evolutionary crystal structure prediction works--and why.

Oganov AR, Lyakhov AO, Valle M.

Acc Chem Res. 2011 Mar 15;44(3):227-37. doi: 10.1021/ar1001318. Epub 2011 Mar 1.

PMID:
21361336
17.

High-field EPR spectroscopy applied to biological systems: characterization of molecular switches for electron and ion transfer.

Möbius K, Savitsky A, Schnegg A, Plato M, Fuchst M.

Phys Chem Chem Phys. 2005 Jan 7;7(1):19-42.

PMID:
19785170
18.

P-type transparent conducting oxides.

Zhang KH, Xi K, Blamire MG, Egdell RG.

J Phys Condens Matter. 2016 Sep 28;28(38):383002. doi: 10.1088/0953-8984/28/38/383002. Epub 2016 Jul 27.

PMID:
27459942
19.

Unique properties of ceria nanoparticles supported on metals: novel inverse ceria/copper catalysts for CO oxidation and the water-gas shift reaction.

Senanayake SD, Stacchiola D, Rodriguez JA.

Acc Chem Res. 2013 Aug 20;46(8):1702-11. doi: 10.1021/ar300231p. Epub 2013 Jan 3.

PMID:
23286528
20.

Computational vibrational spectroscopy of peptides and proteins in one and two dimensions.

Jeon J, Yang S, Choi JH, Cho M.

Acc Chem Res. 2009 Sep 15;42(9):1280-9. doi: 10.1021/ar900014e.

PMID:
19456096

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