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Theory of the charge density wave in AV 3 Sb 5 kagome metals
Free accessBASE | 2021|Keywords: TOTAL-ENERGY CALCULATIONS -
Tuning lower dimensional superconductivity with hybridization at a superconducting-semiconducting interface
Free accessBASE | 2022|Keywords: TOTAL-ENERGY CALCULATIONS -
Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe 2
Free accessBASE | 2022|Keywords: TOTAL-ENERGY CALCULATIONS -
Interactions between carbon solutes and dislocations in bcc iron
Elsevier | 2010|Keywords: Total energy calculations -
Steric Hindrance of NH3 Diffusion on Pt(111) by Co-Adsorbed O-Atoms
Free accessBASE | 2022|Keywords: total energy calculations -
Grafting Cobalt Diselenide on Defective Graphene for Enhanced Oxygen Evolution Reaction
Free accessBASE | 2018|Keywords: TOTAL-ENERGY CALCULATIONS -
Modeling refractory high-entropy alloys with efficient machine-learned interatomic potentials : Defects and segregation
Free accessBASE | 2021|Keywords: TOTAL-ENERGY CALCULATIONS -
Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001)
Free accessBASE | 2022|Keywords: total energy calculations -
Determination of the structure and geometry of N-heterocyclic carbenes on Au(111) using high-resolution spectroscopy
Free accessBASE | 2019|Keywords: TOTAL-ENERGY CALCULATIONS -
The Fe–Mn enthalpy phase diagram from first principles
Elsevier | 2013|Keywords: Total-energy calculations -
First-principles elastic constants and electronic structure of beryllium chalcogenides BeS, BeSe and BeTe
Elsevier | 2006|Keywords: Total energy calculations -
Optimisation of the thermoelectric efficiency of zirconium trisulphide monolayers through unixial and biaxial strain
Free accessBASE | 2020|Keywords: Total-energy calculations -
Electronic and bonding properties of TiB2
Elsevier | 2006|Keywords: First-principles total-energy calculations -
Structural stability, phase transition, and mechanical and electronic properties of transition metal nitrides MN (M =Tc, Re, Os, and Ir): First-principles calculations
Elsevier | 2012|Keywords: First-principles total energy calculations -
Tailoring Two Polymorphs of LiFePO4 by Efficient Microwave-Assisted Synthesis: A Combined Experimental and Theoretical Study
American Chemical Society | 2013|Keywords: density functional theory total energy calculations -
In Search of Surface-Induced Crystal Structures: The Case of Tyrian Purple
Free accessBASE | 2020|Keywords: Total-energy calculations -
Crystal structure of η′-Fe3Al8; low-temperature phase of η-Fe2Al5 accompanied by an ordered arrangement of Al atoms of full occupancy in the c-axis chain sites
Elsevier | 2017|Keywords: ab-initio total energy calculations -
Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon
Free accessBASE | 2018|Keywords: TOTAL ENERGY CALCULATIONS -
Infrared spectroscopy of physisorbed and chemisorbed N-2 in the Pt(111)(3x3)N-2 structure
Free accessBASE | 2007|Keywords: TOTAL-ENERGY CALCULATIONS -
An Insight into Sodiation of Antimony from First-Principles Crystal Structure Prediction
Online Contents | 2015|Keywords: DFT total energy calculations
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