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Indirect learning and physically guided validation of interatomic potential models
Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure
Modelling and understanding battery materials with machine-learning-driven atomistic simulations
Machine learning based interatomic potential for amorphous carbon
ChemInform Abstract: From Atomistic Surface Chemistry to Nanocrystals of Functional Chalcogenides
Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO2
Nature, Strength, and Cooperativity of the Hydrogen-Bonding Network in α-Chitin
Stabilities and Reconstructions of Clean PbS and PbSe Surfaces: DFT Results and the Role of Dispersion Forces
Microscopic Complexity in Phase‐Change Materials and its Role for Applications
From Atomistic Surface Chemistry to Nanocrystals of Functional Chalcogenides
Von atomistischer Oberflächenchemie zu Nanokristallen funktionaler Chalkogenide
Ab initio study of molecular and atomic oxygen on GeTe(111) surfaces
Dimensionality of Intermolecular Interactions in Layered Crystals by Electronic-Structure Theory and Geometric Analysis
Pauling's third rule beyond the bulk: chemical bonding at quartz-type GeO2surfaces
Stability of Pristine and Defective SnTe Surfaces from First Principles
Stabilities and Reconstructions of PbTe Crystal Surfaces from Density-Functional Theory
DFT Studies of Pristine Hexagonal Ge1Sb2Te4(0001), Ge2Sb2Te5(0001), and Ge1Sb4Te7(0001) Surfaces
Hydrogen-Bonding Networks from First-Principles: Exploring the Guanidine Crystal
Accurate Hydrogen Positions in Organic Crystals: Assessing a Quantum-Chemical Aide
