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Items: 17

1.

Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes.

Cazzaniga M, Cargnoni F, Penconi M, Bossi A, Ceresoli D.

J Chem Theory Comput. 2020 Feb 11;16(2):1188-1199. doi: 10.1021/acs.jctc.9b00763. Epub 2020 Jan 6.

PMID:
31860292
2.

Rare Earth Doped Ceria: The Complex Connection Between Structure and Properties.

Coduri M, Checchia S, Longhi M, Ceresoli D, Scavini M.

Front Chem. 2018 Oct 31;6:526. doi: 10.3389/fchem.2018.00526. eCollection 2018. Review.

3.

Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctions.

Bragato M, Achilli S, Cargnoni F, Ceresoli D, Martinazzo R, Soave R, Trioni MI.

Materials (Basel). 2018 Oct 18;11(10). pii: E2030. doi: 10.3390/ma11102030.

4.

β-Diketonate ancillary ligands in heteroleptic iridium complexes: a balance between synthetic advantages and photophysical troubles.

Penconi M, Cazzaniga M, Kesarkar S, Baldoli C, Mussini PR, Ceresoli D, Bossi A.

Photochem Photobiol Sci. 2018 Sep 12;17(9):1169-1178. doi: 10.1039/c8pp00052b.

PMID:
30047955
5.

A polynomial Ansatz for norm-conserving pseudopotentials.

Kiffner M, Jaksch D, Ceresoli D.

J Phys Condens Matter. 2018 Jul 11;30(27):275501. doi: 10.1088/1361-648X/aac85d. Epub 2018 May 29.

PMID:
29809166
6.

π-π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-tri-aza-acephenanthrylene.

Ostrowska K, Ceresoli D, Stadnicka K, Gryl M, Cazzaniga M, Soave R, Musielak B, Witek ŁJ, Goszczycki P, Grolik J, Turek AM.

IUCrJ. 2018 Apr 18;5(Pt 3):335-347. doi: 10.1107/S2052252518001987. eCollection 2018 May 1.

7.

Upper limit to the ultimate achievable emission wavelength in near-IR emitting cyclometalated iridium complexes.

Penconi M, Cazzaniga M, Kesarkar S, Mussini PR, Ceresoli D, Bossi A.

Photochem Photobiol Sci. 2017 Aug 9;16(8):1220-1229. doi: 10.1039/c7pp00119c.

PMID:
28677718
8.

Source function and plane waves: Toward complete bader analysis.

Tantardini C, Ceresoli D, Benassi E.

J Comput Chem. 2016 Sep 5;37(23):2133-9. doi: 10.1002/jcc.24433. Epub 2016 Jul 1.

PMID:
27364862
9.

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

Genova A, Ceresoli D, Pavanello M.

J Chem Phys. 2016 Jun 21;144(23):234105. doi: 10.1063/1.4953363.

PMID:
27334152
10.

Near-IR Emitting Iridium(III) Complexes with Heteroaromatic β-Diketonate Ancillary Ligands for Efficient Solution-Processed OLEDs: Structure-Property Correlations.

Kesarkar S, Mróz W, Penconi M, Pasini M, Destri S, Cazzaniga M, Ceresoli D, Mussini PR, Baldoli C, Giovanella U, Bossi A.

Angew Chem Int Ed Engl. 2016 Feb 18;55(8):2714-8. doi: 10.1002/anie.201509798. Epub 2016 Jan 25.

PMID:
26804423
11.

Subsystem real-time time dependent density functional theory.

Krishtal A, Ceresoli D, Pavanello M.

J Chem Phys. 2015 Apr 21;142(15):154116. doi: 10.1063/1.4918276.

PMID:
25903875
12.

Periodic subsystem density-functional theory.

Genova A, Ceresoli D, Pavanello M.

J Chem Phys. 2014 Nov 7;141(17):174101. doi: 10.1063/1.4897559.

PMID:
25381496
13.

First principles NMR study of fluorapatite under pressure.

Pavan B, Ceresoli D, Tecklenburg MM, Fornari M.

Solid State Nucl Magn Reson. 2012 Jul-Sep;45-46:59-65. doi: 10.1016/j.ssnmr.2012.06.002. Epub 2012 Jun 23.

14.

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
15.

Orbital magnetization in periodic insulators.

Thonhauser T, Ceresoli D, Vanderbilt D, Resta R.

Phys Rev Lett. 2005 Sep 23;95(13):137205. Epub 2005 Sep 22.

PMID:
16197172
16.

Orbital magnetization in extended systems.

Resta R, Ceresoli D, Thonhauser T, Vanderbilt D.

Chemphyschem. 2005 Sep 5;6(9):1815-9.

PMID:
16086345
17.

Berry-phase calculation of magnetic screening and rotational g factor in molecules and solids.

Ceresoli D, Tosatti E.

Phys Rev Lett. 2002 Sep 9;89(11):116402. Epub 2002 Aug 26.

PMID:
12225158

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