Results 121 to 130 of about 611,383 (325)
High performance computational chemistry: Towards fully distributed parallel algorithms
, 1994 Martyn F. Guest +2 more
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Computational chemistry of macromolecules [PDF]
, 2002 Lou Massa, Lulu Huang, J. Karle
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Advanced Engineering Materials, EarlyView.Controlling the size and distribution of dispersoids is essential for optimizing the performance of oxide‐dispersion‐strengthened steels. This study focuses on nanoparticle dispersion and agglomeration during laser additive manufacturing of Fe20Cr alloy reinforced with ZrO 2 nanoparticles. Utilizing multiphysics phase‐field simulations and nanoparticle
Somnath Bharech +6 more
wiley +1 more source
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 +2 more
doaj
Spectroscopic measurements in photochemistry. V. Computational chemistry in photochemistry.
, 1990 Suehiro Iwata, Shinkoh Nanbu
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Women in Computational Chemistry [PDF]
Journal of Chemical Information and Modeling, 2018 Habibah A Wahab +2 more
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Scalable Fabrication of Height‐Variable Microstructures with a Revised Wetting Model
Advanced Engineering Materials, EarlyView.Height‐variable microstructures are fabricated using a scalable CO2 laser machining approach, enabling precise control of wettability through structural gradients. Classical wetting models fail to capture height‐induced effects, necessitating a revised theoretical framework.
Prabuddha De Saram +2 more
wiley +1 more source
Tetra-tert-butyl-s-indacene is a Bond-Localized C2h Structure and a Challenge for Computational Chemistry. [PDF]
Angew Chem Int Ed Engl, 2023 Karas LJ +5 more
europepmc +1 more source
Tuning Process for the Modified Magnussen Combustion Model [PDF]
In the application of CFD to turbulent reacting flows, one of the main limitations to predictive accuracy is the chemistry model. Using a full or skeletal kinetics model may provide good predictive ability, however, at considerable computational cost ...
Norris, A. T.
core +1 more source
Computational Chemistry on Quantum Computers
, 2019 The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the Linear Combination of Unitaries (LCU), and the Phase Estimation Algorithm (PEA).
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