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Items: 18

1.

Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites.

Liu C, Huhn W, Du KZ, Vazquez-Mayagoitia A, Dirkes D, You W, Kanai Y, Mitzi DB, Blum V.

Phys Rev Lett. 2018 Oct 5;121(14):146401. doi: 10.1103/PhysRevLett.121.146401.

PMID:
30339426
2.

SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package.

Keçeli M, Corsetti F, Campos C, Roman JE, Zhang H, Vázquez-Mayagoitia Á, Zapol P, Wagner AF.

J Comput Chem. 2018 Aug 15;39(22):1806-1814. doi: 10.1002/jcc.25350.

PMID:
30141534
3.

Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations.

Cruz-León S, Vázquez-Mayagoitia A, Melchionna S, Schwierz N, Fyta M.

J Phys Chem B. 2018 Aug 16;122(32):7915-7928. doi: 10.1021/acs.jpcb.8b03566. Epub 2018 Aug 8.

PMID:
30044622
4.

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation.

Li X, Curtis FS, Rose T, Schober C, Vazquez-Mayagoitia A, Reuter K, Oberhofer H, Marom N.

J Chem Phys. 2018 Jun 28;148(24):241701. doi: 10.1063/1.5014038.

PMID:
29960303
5.

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction.

Curtis F, Li X, Rose T, Vázquez-Mayagoitia Á, Bhattacharya S, Ghiringhelli LM, Marom N.

J Chem Theory Comput. 2018 Apr 10;14(4):2246-2264. doi: 10.1021/acs.jctc.7b01152. Epub 2018 Mar 7.

PMID:
29481740
6.

The Structure of Liquid and Amorphous Hafnia.

Gallington LC, Ghadar Y, Skinner LB, Weber JKR, Ushakov SV, Navrotsky A, Vazquez-Mayagoitia A, Neuefeind JC, Stan M, Low JJ, Benmore CJ.

Materials (Basel). 2017 Nov 10;10(11). pii: E1290. doi: 10.3390/ma10111290.

7.

Discovery of S···C≡N Intramolecular Bonding in a Thiophenylcyanoacrylate-Based Dye: Realizing Charge Transfer Pathways and Dye···TiO2 Anchoring Characteristics for Dye-Sensitized Solar Cells.

Cole JM, Blood-Forsythe MA, Lin TC, Pattison P, Gong Y, Vázquez-Mayagoitia Á, Waddell PG, Zhang L, Koumura N, Mori S.

ACS Appl Mater Interfaces. 2017 Aug 9;9(31):25952-25961. doi: 10.1021/acsami.7b03522. Epub 2017 Jul 25.

PMID:
28692246
8.

Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer.

Pelzer KM, Vázquez-Mayagoitia Á, Ratcliff LE, Tretiak S, Bair RA, Gray SK, Van Voorhis T, Larsen RE, Darling SB.

Chem Sci. 2017 Apr 1;8(4):2597-2609. doi: 10.1039/c6sc04547b. Epub 2017 Jan 11.

9.

Elucidating light-induced charge accumulation in an artificial analogue of methane monooxygenase enzymes using time-resolved X-ray absorption spectroscopy.

Moonshiram D, Picón A, Vazquez-Mayagoitia A, Zhang X, Tu MF, Garrido-Barros P, Mahy JP, Avenier F, Aukauloo A.

Chem Commun (Camb). 2017 Feb 28;53(18):2725-2728. doi: 10.1039/c6cc08748e.

PMID:
28198893
10.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

11.

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.

Willand A, Kvashnin YO, Genovese L, Vázquez-Mayagoitia Á, Deb AK, Sadeghi A, Deutsch T, Goedecker S.

J Chem Phys. 2013 Mar 14;138(10):104109. doi: 10.1063/1.4793260.

PMID:
23514467
12.

Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.

Beste A, Vázquez-Mayagoitia Á, Ortiz JV.

J Chem Phys. 2013 Feb 21;138(7):074101. doi: 10.1063/1.4790626.

PMID:
23444991
13.

On the stabilization of ribose by silicate minerals.

Vázquez-Mayagoitia Á, Horton SR, Sumpter BG, Šponer J, Šponer JE, Fuentes-Cabrera M.

Astrobiology. 2011 Mar;11(2):115-21. doi: 10.1089/ast.2010.0508. Epub 2011 Mar 10.

PMID:
21391822
14.

Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

Burns LA, Vázquez-Mayagoitia A, Sumpter BG, Sherrill CD.

J Chem Phys. 2011 Feb 28;134(8):084107. doi: 10.1063/1.3545971.

PMID:
21361527
15.

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

Vázquez-Mayagoitia Á, Sherrill CD, Aprà E, Sumpter BG.

J Chem Theory Comput. 2010 Mar 9;6(3):727-34. doi: 10.1021/ct900551z. Epub 2010 Feb 1.

PMID:
26613303
16.

Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.

Sponer JE, Vázquez-Mayagoitia A, Sumpter BG, Leszczynski J, Sponer J, Otyepka M, Banás P, Fuentes-Cabrera M.

Chemistry. 2010 Mar 8;16(10):3057-65. doi: 10.1002/chem.200902068.

PMID:
20119984
17.

Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine.

Vázquez-Mayagoitia A, Huertas O, Brancolini G, Migliore A, Sumpter BG, Orozco M, Luque FJ, Di Felice R, Fuentes-Cabrera M.

J Phys Chem B. 2009 Oct 29;113(43):14465-72. doi: 10.1021/jp9057077.

PMID:
19813710
18.

Substituent effect on a family of quinones in aprotic solvents: an experimental and theoretical approach.

Frontana C, Vázquez-Mayagoitia A, Garza J, Vargas R, González I.

J Phys Chem A. 2006 Aug 3;110(30):9411-9.

PMID:
16869691

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