Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach by Apaolaza Agustín, Richard Diego, Tejerina Matías R.

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The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity by Moritz Gubler, Marco Krummenacher, Jonas A Finkler, José A Flores-Livas, Stefan Goedecker

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Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects by Jerzy Cioslowski

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Electron–electron scattering and thermal conductivity of ϵ-iron at Earth’s core conditions by L V Pourovskii, J Mravlje, A Georges, S I Simak, I A Abrikosov

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Paramagnetic Nuclear Magnetic Resonance: The Toolkit by Leonardo Querci, Letizia Fiorucci, Enrico Ravera, Mario Piccioli

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Exploring optoelectronic properties of ZnO monolayers originated from NaCl- and GeP-like polymorphs: A first-principles study by Bakhtiar Ul Haq, S. AlFaify, Thamraa Alshahrani, R. Ahmed, S.A. Tahir, Nouman Amjed, A. Laref

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Exploring binding affinity of 1-n-Alkyl-3-methylimidazolium chloride with iron porphyrin and electron uptake ability of the ionic liquid-FeP complex by Sudip Kumar Das, Jindal K. Shah

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Multiscale Methods Framework with the 3D-RISM-KH Molecular Solvation Theory for Supramolecular Structures, Nanomaterials, and Biomolecules: Where Are We Going? by Dipankar Roy, Andriy Kovalenko

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Bi ultra-thin crystalline films on InAs(1 1 1)A and B substrates: a combined core-level and valence-band angle-resolved and dichroic photoemission study by L Nicolaï, J-M Mariot, U Djukic, W Wang, O Heckmann, M C Richter, J Kanski, M Leandersson, T Balasubramanian, J Sadowski, J Braun, H Ebert, I Vobornik, J Fujii, J Minár, K Hricovini

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Multiscale simulations of singlet and triplet exciton dynamics in energetically disordered molecular systems based on many-body Green's functions theory by Jens Wehner, Björn Baumeier

Subjects: “…many-body electronic structure calculations…”
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A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters by Raúl Rodríguez-Segundo, Daniel J. Arismendi-Arrieta, Rita Prosmiti

Subjects: “…electronic structure calculations…”
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Interaction potentials, electric moments, polarizabilities, and chemical reactions of YbCu, YbAg, and YbAu molecules by Michał Tomza

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The effects of strong correlations on the band structure of Ag_8SnSe_6 argyrodite by S.V. Syrotyuk, I.V. Semkiv, H.A. Ilchuk, V.M. Shved

Subjects: “…electronic structure calculations…”
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Effects of Oxygen on Lattice Defects in Single-Crystalline Mg₂Si Thermoelectrics by Kei Hayashi, Sota Kawamura, Yusuke Hashimoto, Noboru Akao, Zhicheng Huang, Wataru Saito, Kaichi Tasaki, Koichi Hayashi, Tomohiro Matsushita, Yuzuru Miyazaki

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Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches by Raquel Yanes-Rodríguez, Rita Prosmiti

Subjects: “…electronic structure calculations…”
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Phase Diagram of Nickelate Superconductors Calculated by Dynamical Vertex Approximation by Karsten Held, Liang Si, Liang Si, Paul Worm, Oleg Janson, Ryotaro Arita, Ryotaro Arita, Zhicheng Zhong, Jan M. Tomczak, Motoharu Kitatani, Motoharu Kitatani

Subjects: “…electronic structure calculations…”
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Low-Lying Electronic States of the Nickel Dimer by Patrick K. Tamukong, Mark R. Hoffmann

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Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings by Karl-Heinz Böhm, Klaus Banert, Alexander A. Auer

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Formation of molecular ions by radiative association of cold trapped atoms and ions by Humberto da Silva Jr, Maurice Raoult, Mireille Aymar, Olivier Dulieu

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Influence of γ-Irradiation on the Electronic Structure and the Chemical and Mechanical Properties of Poly(hydroxybutyrate-valerate)/Poly(caprolactone) Blends: Insights from Experim... by Francisco Rosario, João Paulo Almirão de Jesus, Suzan Aline Casarin, Felipe de Almeida La Porta

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