Results 141 to 150 of about 4,431,399 (381)
Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertainties [PDF]
arXivUnderstanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic parameters for acetaldehyde combustion chemistry.
arxiv
Non-Spatial Hash Chemistry as a Minimalistic Open-Ended Evolutionary System [PDF]
There is an increasing level of interest in open-endedness in the recent literature of Artificial Life and Artificial Intelligence. We previously proposed the cardinality leap of possibility spaces as a promising mechanism to facilitate open-endedness in artificial evolutionary systems, and demonstrated its effectiveness using Hash Chemistry, an ...
arxiv +1 more source
Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry
, 2004 We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model ...
Bartlett +39 more
core +1 more source
Advanced Engineering Materials, EarlyView.In this study, OpenPhase software is used to simulate low‐carbon bainitic steels. The lower holding temperature sample exhibits smaller and finer grains. Grain thickness measurements of bainitic ferrite from simulations align with the experimental observations at high temperature. Bainitic steels are extensively utilized across various sectors, such as
Dhanunjaya K. Nerella +7 more
wiley +1 more source
iScience, 2022 Summary: Transition metal macrocyclic complexes are appealing catalysts for electrochemical oxygen reduction reaction (ORR). Here, we perform first-principles calculations to gain a comprehensive understanding on the structure-property relationship of ...
Ziqi Tian +5 more
doaj
Big Data meets Quantum Chemistry Approximations: The $\Delta$-Machine Learning Approach
, 2015 Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry.
Dral, Pavlo O. +3 more
core
Ionization characteristics and chemical influences of aspartic acid residue 158 of papain and caricain determined by structure-related kinetic and computational techniques: multiple electrostatic modulators of active-centre chemistry [PDF]
, 2000 Michael Noble +3 more
openalex +1 more source
Computational Chemistry. Computer Simulation Techniques
, 2021 We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems, introduce the main underlying concepts, and overview the major techniques used in this broad field of research. The concepts of an idealised computer and virtual experiment are explained. Further, we discuss various popular computational packages
openaire +2 more sources
Advanced Engineering Materials, EarlyView.This manuscript presents advances in digital transformation within materials science and engineering, emphasizing the role of the MaterialDigital Initiative. By testing and applying concepts such as ontologies, knowledge graphs, and integrated workflows, it promotes semantic interoperability and data‐driven innovation. The article reviews collaborative
Bernd Bayerlein +44 more
wiley +1 more source
Donor-Acceptor Conjugated Macrocycles with Polyradical Character and Global Aromaticity
iScience, 2020 Summary: Polyradical character and global aromaticity are fundamental concepts that govern the rational design of cyclic conjugated macromolecules for optoelectronic applications.
Md Abdus Sabuj +2 more
doaj