Publications

2021

I. Tokatly, D. Gulevich, I. Iorsh; Vacuum anomalous Hall effect in gyrotropic cavity, PHYSICAL REVIEW B 104, L081408. 10.1103/PhysRevB.104.L081408
D. Sangalli; Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach, PHYSICAL REVIEW MATERIALS 5, 083803. 10.1103/PhysRevMaterials.5.083803
E. Alves, G.L. Bendazzoli, S. Evangelisti, J.A. Berger; Accurate ground-state energies of Wigner crystals from a simple real-space approach, Physical Review B 103, 245125. 10.1103/PhysRevB.103.245125
J. Lloyd-Hughes, P. Oppeneer, and Santos; The 2021 ultrafast spectroscopic probes of condensed matter roadmap, JOURNAL OF PHYSICS-CONDENSED MATTER 33, 353001. 10.1088/1361-648X/abfe21
R.M. Giappa, E. Tylianakis, M. Di Gennaro, K. Gkagkas, G.E. Froudakis; A combination of multi-scale calculations with machine learning for investigating hydrogen storage in metal organic frameworks, International Journal of Hydrogen Energy 46, 27612-27621. 10.1016/j.ijhydene.2021.06.021
Kari Ruotsalainen, Alessandro Nicolaou, Christoph Sahle; Dynamical screening in SrVO3: Inelastic x-ray scattering experiments and ab initio calculations, PHYSICAL REVIEW B 103, 235136. 10.1103/PhysRevB.103.235136
N. Tavernier, G.L. Bendazzoli, V. Brumas, S. Evangelisti, J.A. Berger; Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions, Theoretical Chemistry Accounts 140, 106. 10.1007/s00214-021-02805-1
A. Galler, J. Boust, A. Demourgues, S. Biermann, L.V. Pourovskii; Correlated electronic structure and optical response of rare-earth based semiconductors, Physical Review B 103, L241105. 10.1103/PhysRevB.103.L241105
B. Xu, S. Meyer, M.J. Verstraete, L. Bellaiche, B. Dupé; First-principles study of spin spirals in the multiferroic BiFeO3, Physical Review B 103, 214423. 10.1103/PhysRevB.103.214423
N.A. Pike, A. Dewandre, F. Chaltin, Garcia Gonzalez, S. Pillitteri, T. Ratz, M.J. Verstraete; Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures, Physical Review B 103, 235307. 10.1103/PhysRevB.103.235307
R. Sinha-Roy, X. López-Lozano, R.L. Whetten, H.-C. Weissker; Optical properties of Ag 29 (BDT) 12 (TPP) 4 in the VIS and UV and influence of ligand modeling based on real-time electron dynamics, Theoretical Chemistry Accounts 140, 91. 10.1007/s00214-021-02783-4
Federico Orlando, Guido Fratesi, Giovanni Onida, Achilli; Tailoring the magnetic ordering of the Cr4O5/Fe(001) surface via a controlled adsorption of C-60 organic molecules, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23, 7948-7954. 10.1039/d0cp05848c
V. Begum, M.E. Gruner, C. Vorwerk, C. Draxl, R. Pentcheva; Theoretical description of optical and X-ray absorption spectra of MgO including many-body effects, Phys. Rev. B 103, 195128. 10.1103/PhysRevB.103.195128
Aseem Kshirsagar, Xavier Blase, Claudio Attaccalite; Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study, JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12, 4045-4051. 10.1021/acs.jpclett.1c00543
A. Rattanachata, L.C. Nicolaï, H.P. Martins, G. Conti, M.J. Verstraete, M. Gehlmann, S. Ueda, K. Kobayashi, I. Vishik, C.M. Schneider, C.S. Fadley, A.X. Gray, J. Minár, S. Nemšák; Bulk electronic structure of lanthanum hexaboride (La B6) by hard x-ray angle-resolved photoelectron spectroscopy, Physical Review Materials 5, 055002. 10.1103/PhysRevMaterials.5.055002
Giorgia Fugallo, Pierluigi Cudazzo, Matteo Gatti, Sottile; Exciton band structure of molybdenum disulfide: from monolayer to bulk, ELECTRONIC STRUCTURE 3, 014005. 10.1088/2516-1075/abdb3c
Sergio Puebla, Roberto Agosta, Gabriel Sanchez-Santolino; In-plane anisotropic optical and mechanical properties of two-dimensional MoO3, NPJ 2D MATERIALS AND APPLICATIONS 5, 37. 10.1038/s41699-021-00220-5
M. Marsili, A. Molina-Sanchez, M. Palummo, D. Sangalli, A. Marini; Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides, Phys. Rev. B 103, 155152. 10.1103/PhysRevB.103.155152
P.M.M.C. De Melo, Z. Zanolli, M.J. Verstraete; Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers, Adv. Quantum Technol. 4, 2000118. 10.1002/qute.202000118
N.D. Woods, M.T. Entwistle, R.W. Godby; Insights from exact exchange-correlation kernels, Phys. Rev. B 103, 125155. 10.1103/PhysRevB.103.125155

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