Influence of Block Geometry Configuration on Multi-Image Dense Matching by Nazarena Bruno, Riccardo Roncella, Fabrizio Diotri, Klaus Thoeni, Anna Giacomini

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Peculiar opportunities given by XPS spectroscopy for the clinician by Brigiano, Flavio Siro, Bazin, Dominique, Tielens, Frederik

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Elucidating the Adsorption and Co-adsorption of Potassium and Oxygen on (110) MnO2, TiO2 and VO2 Surfaces by Maenetja Khomotso, Ngoepe Phuti

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Network Design and Quality Checks in Automatic Orientation of Close-Range Photogrammetric Blocks by Elisa Dall'Asta, Klaus Thoeni, Marina Santise, Gianfranco Forlani, Anna Giacomini, Riccardo Roncella

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In Search of an Efficient Complexing Agent for Oxalates and Phosphates: A Quantum Chemical Study by Jelle Vekeman, Javier Torres, Cristina Eugenia David, Els Van de Perre, Karl Martin Wissing, Emmanuel Letavernier, Dominique Bazin, Michel Daudon, Agnieszka Pozdzik, Frederik Tielens

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Introduction to computational materials science : fundamentals to applications / by LeSar, R. (Richard), 1953-

Cystinuria and cystinosis are usually related to L-cystine: is this really the case for cystinosis? A physicochemical investigation at micrometre and nanometre scale by Bazin, Dominique, Rabant, Marion, Mathurin, Jérémie, Petay, Margaux, Deniset-Besseau, Ariane, Dazzi, Alexandre, Su, Yangyang, Hessou, Etienne P., Tielens, Frederik, Borondics, Ferenc, Livrozet, Marine, Bouderlique, Elise, Haymann, Jean-Philippe, Letavernier, Emmanuel, Frochot, Vincent, Daudon, Michel

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The Effect of d¹⁰ Precious Elements on Structural, Magnetic and Elastic Properties of MnPt Alloy: A First-Principles Study by Ramogohlo Diale, Phuti Ngoepe, Hasani Chauke, Joseph Moema, Maje Phasha

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Highly ordered lead-free double perovskite halides by design by Chang Won Ahn, Jae Hun Jo, Jong Chan Kim, Hamid Ullah, Sangkyun Ryu, Younghun Hwang, Jin San Choi, Jongmin Lee, Sanghan Lee, Hyoungjeen Jeen, Young-Han Shin, Hu Young Jeong, Ill Won Kim, Tae Heon Kim

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RMCProfile: reverse Monte Carlo for polycrystalline materials. by Tucker, MG, Keen, D, Dove, M, Goodwin, A, Hui, Q

“…Other new features including fitting data from magnetic materials, modelling lattice site disorder and new restraint and constraint options. …”

Crystalline–Amorphous Nanostructures: Microstructure, Property and Modelling by Bingqiang Wei, Lin Li, Lin Shao, Jian Wang

“…The focus is put on synthesis of characteristic microstructures, deformation behaviors, and multiscale materials modelling.…”
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Evaluation of the insolation model from LiDAR-derived topographical surface models / Nurhafiza Md Saad by Md Saad, Nurhafiza

“…Thus, the incoming solar radiation or also known as insolation is expected to somehow change in regard to the initial solar energy due to the differing surface types and materials. Modelling the pattern of insolation of the Sun's rays as it interacts with the Earth's atmosphere, surface, and its objects is thus vital for many applications including in the context of green building technology concept. …”
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Ab-initio techniques, VASP and CASTEP, are used to investigate the electronic properties of B2 compounds formed between Ti and group VIII elements - a comparative study by Ngobe Bongani, Diale Ramogohlo, Phasha Maje, Molepo Mahlaga, Chauke Hasani

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Solid state nuclear magnetic resonance studies of functional materials by Griffith, Benjamin Elias

“…Comparing 93Nb MAS NMR with calculated NMR parameters generated from materials modelling structural realisations using the GIPAW DFT approach has allowed for the characterisation of three distinct Nb sites; Nb directly substituted into the SrTiO3 cubic lattice, a distorted Nb dimer about a Sr vacancy and disordered niobia nanodomains (> 5 mol% Nb) formed from significant Sr vacancy formation. 133Cs, 23Na and 39K solid state MAS NMR has been implemented to study the structure and mobility of direct band gap Pb-free double perovskite Cs2AgInxBi1−xCl6, Cs2NaxAg1−xInCl6:Bi and Cs2KxAg1−xInCl6:Bi nanocrystal systems. …”
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Elucidation of the structural and optical properties of metal cation (Na⁺, K⁺, and Bi³⁺) incorporated Cs₂AgInCl₆ double perovskite nanocrystals by Vashishtha, Parth, Griffith, Benjamin E., Fang, Yanan, Jaiswal, Ankit, Nutan, Gautam V., Bartók, Albert P., White, Tim, Hanna, John V.

“…The structural properties investigated using powder XRD, TEM, solid state NMR and materials modelling approaches demonstrate that the incorporation of K+ cations into the double perovskite nanocrystal structure occurs simultaneously on both the Cs (A) site and Ag (B′(I)) positions within a series of closely related cubic and monoclinic structures. …”
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Synthetic pre-training for neural-network interatomic potentials by John L A Gardner, Kathryn T Baker, Volker L Deringer

“…Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity of quantum-mechanical reference data with which they are trained, and therefore developing datasets and training pipelines is becoming an increasingly central challenge. …”
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Modelling of Effective Thermal Conductivity of Composites Filled with Core-Shell Fillers by Jan Czyzewski, Andrzej Rybak, Karolina Gaska, Robert Sekula, Czeslaw Kapusta

“…The effective thermal conductivity of the core-shell filler grains is calculated using the Russel model for porous materials. Modelling results are compared with recent measurements made on composites filled with cellulose microbeads coated with hexagonal boron nitride (h-BN) platelets and good agreement is demonstrated. …”
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Opportunities given by density functional theory in pathological calcifications by Tielens, Frederik, Vekeman, Jelle, Bazin, Dominique, Daudon, Michel

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Modelling flow and mass transfer inside spacer-filled channels for reverse osmosis membrane modules by Chong, Yie Kai, Liang, Yong Yeow, Lau, Woei Jye, Adolfo, Gustavo

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Distribution characteristics of abnormal formation pressures in the aquatic area of the Sakhalin shelf by A. K. Shatyrov

“…Data systematization and statistical generalization, partial borrowing of materials from field data, reference literature and published materials. Modelling of the AHPP (AHFP) formation process was performed using the PetroMod software (Schlumberger).Results. …”
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