Theoretical chemistry of gold
P Pyykkö - Angewandte Chemie International Edition, 2004 - Wiley Online Library
Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
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Syntheses and properties of metal nanomaterials with novel crystal phases
In recent decades, researchers have devoted tremendous effort into the rational design and
controlled synthesis of metal nanomaterials with well‐defined size, morphology …
controlled synthesis of metal nanomaterials with well‐defined size, morphology …
Performance and cost assessment of machine learning interatomic potentials
Machine learning of the quantitative relationship between local environment descriptors and
the potential energy surface of a system of atoms has emerged as a new frontier in the …
the potential energy surface of a system of atoms has emerged as a new frontier in the …
[HTML][HTML] Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study
Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical
mechanisms related to their properties have mostly not been clarified, and this limits wider …
mechanisms related to their properties have mostly not been clarified, and this limits wider …
On the use of SRIM for calculating vacancy production: Quick calculation and full-cascade options
The vacancy production behavior for a broad range of incident ion-target combinations were
examined by using both the full cascade (FC) and quick calculation of damage (QC) options …
examined by using both the full cascade (FC) and quick calculation of damage (QC) options …
Overcoming immiscibility toward bimetallic catalyst library
Bimetallics are emerging as important materials that often exhibit distinct chemical
properties from monometallics. However, there is limited access to homogeneously alloyed …
properties from monometallics. However, there is limited access to homogeneously alloyed …
Highly optimized embedded-atom-method potentials for fourteen fcc metals
Highly optimized embedded-atom-method (EAM) potentials have been developed for 14
face-centered-cubic (fcc) elements across the periodic table. The potentials were developed …
face-centered-cubic (fcc) elements across the periodic table. The potentials were developed …
Synthesis and Structure–Property Relationships of Polyimide Covalent Organic Frameworks for Carbon Dioxide Capture and (Aqueous) Sodium-Ion Batteries
R Van Der Jagt, A Vasileiadis, H Veldhuizen… - Chemistry of …, 2021 - ACS Publications
Covalent organic frameworks (COFs) are an emerging material family having several
potential applications. Their porous framework and redox-active centers enable gas/ion …
potential applications. Their porous framework and redox-active centers enable gas/ion …
[HTML][HTML] A neural network model for high entropy alloy design
A neural network model is developed to search vast compositional space of high entropy
alloys (HEAs). The model predicts the mechanical properties of HEAs better than several …
alloys (HEAs). The model predicts the mechanical properties of HEAs better than several …
Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition
Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …
atomistic simulations. A second nearest-neighbor modified embedded-atom method …