Results 171 to 180 of about 4,431,399 (381)

A Different Perspective on the Solid Lubrication Performance of Black Phosphorous: Friend or Foe?

Advanced Engineering Materials, EarlyView.
Researchers investigate black phosphorous (BP) as a standalone solid lubricant coating through ball‐on‐disc linear‐reciprocating sliding experiments in dry conditions. Testing on different metals shows BP doesn't universally reduce friction and wear. However, it achieves 33% friction reduction on rougher iron surfaces and 23% wear reduction on aluminum.
Matteo Vezzelli, Manel Rodríguez Ripoll, Sabine Schwarz, Ali Erdemir, Maria Clelia Righi, Carsten Gachot   +5 more
wiley   +1 more source

Computational Inorganic and Analytical Chemistry

CHIMIA, 1994
Our research activity in computational chemistry at the university of Fribourg is briefly presented including topics like: Electronic structure calculation of coordination compounds, density functional theory, multiplet structure calculation ...
Claude Daul
doaj   +2 more sources

A computational exploration into the structure, antioxidant capacity, toxicity and drug-like activity of the anthocyanidin “Petunidin”

Heliyon, 2019
A computational investigation on the structure and antioxidant property of a natural food colorant Petunidin (PT) was performed under DFT/B3LYP/6-31+ G (d, p). PT has a drug score of +0.804 which indicates its drug-like nature.
Vijisha K. Rajan, C. Ragi, K. Muraleedharan   +2 more
doaj  

Tetra-tert-butyl-s-indacene is a Bond-Localized C_2h Structure and a Challenge for Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2023
Karas LJ, Jalife S, Viesser RV, Soares JV, Haley MM, Wu JI.   +5 more
europepmc   +1 more source

High performance computational chemistry: Towards fully distributed parallel algorithms

, 1994
Martyn F. Guest, Edoardo Aprà, David E. Bernholdt   +2 more
openalex   +2 more sources

Beyond Global Mechanical Properties: Bioinspired Triply‐Periodic Minimal Surface Cellular Solids for Efficient Mechanical Design and Optimization

Advanced Engineering Materials, EarlyView.
Using novel probe‐based metrics, this study evaluates lattice structures on criteria critical to cellular solid optimization. Triply‐periodic minimal surface (TPMS) lattices outperform other lattices, offering more predictable mechanical behavior in complex design spaces and, as a result, higher performance in optimized models.
Firas Breish, Christian Hamm, Reinhold Kienzler   +2 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2021
David Spichiger
doaj  

Spectroscopic measurements in photochemistry. V. Computational chemistry in photochemistry.

, 1990
Suehiro Iwata, Shinkoh Nanbu
openalex   +2 more sources

Computational chemistry of macromolecules [PDF]

, 2002
Lou Massa, Lulu Huang, J. Karle
openalex   +1 more source

Women in Computational Chemistry [PDF]

Journal of Chemical Information and Modeling, 2018
Habibah A Wahab, Rommie E. Amaro, Zoe Cournia   +2 more
openaire   +3 more sources