Results 161 to 170 of about 463,207 (305)

The agentic age of predictive chemical kinetics. [PDF]

Chem Sci
Grinberg Dana A.
europepmc   +1 more source

Some Aspects of Time-Reversal in Chemical Kinetics. [PDF]

Entropy (Basel), 2020
Maas U.
europepmc   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Chemical kinetics of SARA fractions pyrolysis: Resins

This work presents a predictive and generally applicable approach to resin pyrolysis modeling. Resins extracted from heavy fuel oil 380 (HFO) and vacuum residue oil (VRO) were tested for elemental composition, chemical structure, thermal degradation ...
Faravelli, Tiziano, Colleoni, Elia, Frassoldati, Alessio, Roberts, William L., Samaras, Vasilios G., Guida, Paolo   +5 more
core   +1 more source

Ab Initio Chemical Kinetics for Self- and Cross-Reactions of <i>anti</i>- and <i>syn</i>-CH₃CHOO Conformers. [PDF]

J Phys Chem A
Trac HP, Raghunath P, Lin MC.
europepmc   +1 more source

Electrochemical Behavior of Flame‐Sprayed Sc‐Doped AlCoCrFeMo High‐Entropy Alloy Coatings in 3.5% Sodium Chloride Solution

Advanced Engineering Materials, EarlyView.
Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar, Akash Vyas, Mohammad Aatif Qazi, Nashit Jalal, Maria Ophelia Jarligo, Mostafa Yakout, Jing Liu, André McDonald   +7 more
wiley   +1 more source

Physical Chemistry of Irregular Mixtures: A Chemical Kinetics Scan over the Collection of Montmorillonite Sorption Sites. [PDF]

ACS Omega
Gamble DS.
europepmc   +1 more source

Natural Bone‐Derived Ceramic Scaffolds Functionalized with Chitosan‐Gold, Chitosan‐Magnesium, and Chitosan‐Zinc for Enhanced Antibacterial Activity

Advanced Engineering Materials, EarlyView.
This study reports the development of antibacterial ceramic scaffolds derived from natural bovine bone. The bones were processed through sequential boiling and hydrogen peroxide treatment to remove organic matter, producing porous, mineral‐rich scaffolds.
Mohamad Hassan Taherian, Anh Thi Le, Anh Thi Van Le, Dung My Thi Dang, Tin Chanh Duc Doan, Chien Mau Dang, Martin Bolduc   +6 more
wiley   +1 more source

Do-Nothing Prebiotic Chemistry: Chemical Kinetics as a Window into Prebiotic Plausibility. [PDF]

Acc Chem Res
White SB, Rimmer PB.
europepmc   +1 more source

New Invariant Expressions in Chemical Kinetics. [PDF]

Entropy (Basel), 2020
Yablonsky GS, Branco D, Marin GB, Constales D.   +3 more
europepmc   +1 more source