AC
Arrigo Calzolari
cond-mat.mtrl-scicond-mat.supr-concond-mat.softcond-mat.mes-hallphysics.opticsphysics.chem-phorganic radicalsphysics.comp-phcond-mat.str-elphotoemission
On Valency
published · living versionsW_428wvzzq·v1 · currentpublished
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
with Iurii Timrov, Marco Micciarelli, Marta Rosa, Stefano Baroni
1 version
Preprints & journals
94 papers in the corpus · 2001–2026Nickel Intercalation in Epitaxial Graphene on SiC(0001): A Novel Platform for Engineering Two-Dimensional Heterostructures.42693579 · Vlamidis, Ylea, Forti, Stiven, Rossi, Antonio et al.2026 · 1 citationAdvanced science (Weinheim, Baden-Wurttemberg, Germany). 2026:e77456
AFLOW-EMERALD: ElectroMagnetic modes EngineeRing in Advanced LayereD materials2608.03759v2 · Stefano Campanaro, Luca Bursi, Nicholas H. Anderson et al.2026 · 0 citationsarXiv
Terahertz volume plasmon-polariton modulation in all-dielectric hyperbolic metamaterials2601.04000v1 · Stefano Campanaro, Luca Bussi, Stefano Curtarolo et al.2026 · 0 citationsarXiv
Variable-Temperature Plasmonic High-Entropy Carbides2507.03376v1 · Simon Divilov, Sean D. Griesemer, Robert C. Koennecker et al.2025 · 1 citationarXiv
AFLOW4: heading toward disorder2507.03422v1 · Simon Divilov, Hagen Eckert, Scott D. Thiel et al.2025 · 11 citationsHigh Entropy Alloys & Materials (2025)
Tungsten oxide nanocrystals doped with interstitial methylammonium cations.39996524 · Kendall, Owen, Melendez, Lesly V, Guven Bicer, Merve Nur et al.2025 · 3 citationsNanoscale. 2025;17(12):7030-7034
Interplay between Theory and Photophysical Characterization in Symmetric α-Substituted Thienyl BODIPY Molecule.38893501 · Virgili, Tersilla, Ganzer, Lucia, Squeo, Benedetta Maria et al.2024 · 2 citationsMolecules (Basel, Switzerland). 2024;29(11)
Meta-Substituted Asymmetric Azobenzenes: Insights into Structure-Property Relationship.38731420 · Sanna, Anna Laura, Pachova, Tatiana, Catellani, Alessandra et al.2024 · 4 citationsMolecules (Basel, Switzerland). 2024;29(9)
Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery.38172364 · Divilov, Simon, Eckert, Hagen, Hicks, David et al.2024 · 249 citationsNature. 2024;625(7993):66-73
Magnetic Transparent Conductors for Spintronic Applications2312.13708v1 · Pino D'Amico, Alessandra Catellani, Alice Ruini et al.2023 · 4 citationsarXiv
Long-Term Degradation Mechanisms in Application-Implemented Radical Thin Films.37319383 · Nowik-Boltyk, Ewa Malgorzata, Junghoefer, Tobias, Glaser, Mathias et al.2023 · 6 citationsACS applied materials & interfaces. 2023;15(25):30935-30943
Photoactive p-Type Spinel CuGa2O4 Nanocrystals.36975136 · Kendall, Owen, Melendez, Lesly V, Ren, Jiawen et al.2023 · 18 citationsNano letters. 2023;23(7):2974-2980
Plasmonic high-entropy carbides.36220810 · Calzolari, Arrigo, Oses, Corey, Toher, Cormac et al.2022 · 67 citationsNature communications. 2022;13(1):5993
aflow.org: A Web Ecosystem of Databases, Software and Tools2207.09842v3 · Marco Esters, Corey Oses, Simon Divilov et al.2022 · 64 citationsarXiv
Multi-technique Approach to Unravel the (Dis)order in Amorphous Materials.35847340 · Tavanti, Francesco, Calzolari, Arrigo2022 · 12 citationsACS omega. 2022;7(27):23255-23264
Tunable optical anisotropy in epitaxial phase-change VO2 thin films.39635168 · John, Jimmy, Slassi, Amine, Sun, Jianing et al.2024 · 13 citationsNanophotonics (Berlin, Germany). 2022;11(17):3913-3922
High-Spin (S = 1) Blatter-Based Diradical with Robust Stability and Electrical Conductivity.35333507 · Zhang, Shuyang, Pink, Maren, Junghoefer, Tobias et al.2022 · 85 citationsJournal of the American Chemical Society. 2022;144(13):6059-6070
Multifunctional Switch Based on Spin-Labeled Gold Nanoparticles.35078323 · Lloveras, Vega, Elías-Rodríguez, Pilar, Bursi, Luca et al.2022 · 8 citationsNano letters. 2022;22(2):768-774
Hyperbolic metamaterials with extreme mechanical hardness2102.11180v1 · Arrigo Calzolari, Alessandra Catellani, Marco Buongiorno Nardelli et al.2021 · 11 citationsarXiv
Controlling the TiN electrode work function at the atomistic level: a first principles investigation2102.08646v1 · Arrigo Calzolari, Alessandra Catellani2021 · 51 citationsIEEE Access 8, 156308 (2020)
Bandgap in orthorhombic thin lead halide perovskite (CsPbBr3) nanosheets measured from STEM-EELS2007.15946v1 · Rosaria Brescia, Stefano Toso, Quentin Ramasse et al.2020 · 12 citationsNanoscale Horizons 2020
Overcoming the challenges in controlled thermal deposition of organic diradicals2005.04993v3 · Tobias Junghoefer, Nolan M. Gallagher, Kubandiran Kolanji et al.2020 · 0 citationsarXiv
Vibrational spectral fingerprinting for chemical recognition of biominerals.32107826 · Calzolari, Arrigo, Pavan, Barbara, Curtarolo, Stefano et al.2020 · 11 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2020;21(8):770-778
Magnetic ordering in metal-free radical thin films1911.02082v3 · Tobias Junghoefer, Ivan Baev, Mathias Glaser et al.2019 · 0 citationsarXiv
Vibrational fingerprintings for chemical recognition of biominerals1906.01247v1 · Arrigo Calzolari, Barbara Pavan, Stefano Curtarolo et al.2019 · 0 citationsarXiv
Tuning hydrogen adsorption on graphene by gate voltage1905.01923v1 · Yuya Murata, Arrigo Calzolari, Stefan Heun2019 · 23 citationsJ. Phys. Chem. C 2018, 122, 11591-11597
Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate.30986064 · Guerrini, Michele, Calzolari, Arrigo, Varsano, Daniele et al.2020 · 11 citationsJournal of chemical theory and computation. 2019;15(5):3197-3203
Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates.30949274 · Guerrini, Michele, Cocchi, Caterina, Calzolari, Arrigo et al.2020 · 29 citationsThe journal of physical chemistry. C, Nanomaterials and interfaces. 2019;123(11):6831-6838
Augmented band gap tunability in indium-doped zinc sulfide nanocrystals.30488064 · Della Gaspera, Enrico, Griggs, Joseph, Ahmed, Taimur et al.2019 · 27 citationsNanoscale. 2019;11(7):3154-3163
Interfacing a Potential Purely Organic Molecular Quantum Bit with a Real-Life Surface.30520295 · Ciccullo, Francesca, Calzolari, Arrigo, Bader, Katharina et al.2019 · 68 citationsACS applied materials & interfaces. 2019;11(1):1571-1578
Conflicting effect of chemical doping on the thermoelectric response of ordered PEDOT aggregates.29388641 · Cigarini, Luigi, Ruini, Alice, Catellani, Alessandra et al.2018 · 6 citationsPhysical chemistry chemical physics : PCCP. 2018;20(7):5021-5027
Controlling the plasmonic properties of ultrathin TiN films at the atomic level1712.06142v1 · Deesha Shah, Alessandra Catellani, Harsha Reddy et al.2017 · 94 citationsarXiv
The AFLOW Fleet for Materials Discovery1712.00422v1 · Cormac Toher, Corey Oses, David Hicks et al.2017 · 28 citationsarXiv
New energy with ZnS: novel applications for a standard transparent compound.29196653 · D'Amico, Pino, Calzolari, Arrigo, Ruini, Alice et al.2019 · 125 citationsScientific reports. 2017;7(1):16805
Spectroscopic identification of the chemical interplay between defects and dopants in Al-doped ZnO.29075691 · Benedetti, S, Valenti, I, di Bona, A et al.2018 · 18 citationsPhysical chemistry chemical physics : PCCP. 2017;19(43):29364-29371
How To Identify Plasmons from the Optical Response of Nanostructures.28651057 · Zhang, Runmin, Bursi, Luca, Cox, Joel D et al.2018 · 98 citationsACS nano. 2017;11(7):7321-7335
Codoping and Interstitial Deactivation in the Control of Amphoteric Li Dopant in ZnO for the Realization of p-Type TCOs.28772691 · Catellani, Alessandra, Calzolari, Arrigo2020 · 15 citationsMaterials (Basel, Switzerland). 2017;10(4)
Plasmonic properties of refractory titanium nitride1702.04990v1 · Alessandra Catellani, Arrigo Calzolari2017 · 83 citationsPhys. Rev. B 95, 115145 (2017)
AFLOW: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians1701.06921v1 · A. R. Supka, T. E. Lyons, L. Liyanage et al.2017 · 89 citationsarXiv
Accurate tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles1608.05685v1 · Pino D'Amico, Luis A. Agapito, Alessandra Catellani et al.2016 · 38 citationsPhys. Rev. B 94, 165166 (2016)
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution.27442613 · Timrov, Iurii, Micciarelli, Marco, Rosa, Marta et al.2018 · 19 citationsJournal of chemical theory and computation. 2016;12(9):4423-9
Shear Piezoelectricity in Poly(vinylidenefluoride-co-trifluoroethylene): Full Piezotensor Coefficients by Molecular Modeling, Biaxial Transverse Response, and Use in Suspended Energy-Harvesting Nanostructures.27357595 · Persano, Luana, Catellani, Alessandra, Dagdeviren, Canan et al.2018 · 26 citationsAdvanced materials (Deerfield Beach, Fla.). 2016;28(35):7633-9
S-induced modifications of the optoelectronic properties of ZnO mesoporous nanobelts.27301986 · Fabbri, Filippo, Nasi, Lucia, Fedeli, Paolo et al.2018 · 25 citationsScientific reports. 2016;6:27948
Quantifying the plasmonic character of optical excitations in nanostructures1510.02308v1 · Luca Bursi, Arrigo Calzolari, Stefano Corni et al.2015 · 65 citationsarXiv
Looking Inside the Perchlorinated Trityl Radical/Metal Spinterface through Spectroscopy.26266509 · Mugnaini, Veronica, Calzolari, Arrigo, Ovsyannikov, Ruslan et al.2016 · 34 citationsThe journal of physical chemistry letters. 2015;6(11):2101-6
Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution.25830823 · Ge, Xiaochuan, Timrov, Iurii, Binnie, Simon et al.2015 · 47 citationsThe journal of physical chemistry. A. 2015;119(16):3816-22
Zn vacancy induced green luminescence on non-polar surfaces in ZnO nanostructures.24894901 · Fabbri, F, Villani, M, Catellani, A et al.2015 · 172 citationsScientific reports. 2014;4:5158
Iron(II) spin crossover films on Au(111): scanning probe microscopy and photoelectron spectroscopy.24092002 · Pronschinske, Alex, Bruce, Robert C, Lewis, Geoff et al.2014 · 77 citationsChemical communications (Cambridge, England). 2013;49(89):10446-52
Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach.24141391 · Calzolari, Arrigo, Nardelli, Marco Buongiorno2014 · 147 citationsScientific reports. 2013;3:2999
Effective and accurate representation of extended Bloch states on finite Hilbert spaces1310.0060v1 · Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari et al.2013 · 85 citationsarXiv
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