Results 31 to 40 of about 4,406,611 (299)

Computational Biology and Chemistry [PDF]

, 2021
The use of computers and software tools in biochemistry (biology) has led to a deep revolution in basic sciences and medicine. Bioinformatics and systems biology are the direct results of this revolution. With the involvement of computers, software tools,

core   +1 more source

Coupled-cluster techniques for computational chemistry: The CFOUR program package.

Journal of Chemical Physics, 2020
An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster ...
D. Matthews, Lan Cheng, M. Harding, F. Lipparini, S. Stopkowicz, Thomas-C. Jagau, P. Szalay, J. Gauss, J. Stanton   +8 more
semanticscholar   +1 more source

Quantum computational chemistry [PDF]

Reviews of Modern Physics, 2018
With small quantum computers becoming a reality, first applications are eagerly sought. Quantum chemistry presents a spectrum of computational problems, from relatively easy to classically intractable. Algorithms for the easiest of these have been run on
Sam McArdle, Suguru Endo, Alán Aspuru-Guzik, S. Benjamin, Xiao Yuan   +4 more
semanticscholar   +1 more source

Sensing and sensitivity: Computational chemistry of graphene‐based sensors

WIREs Computational Molecular Science, 2021
Highly efficient, tunable, biocompatible, and environmentally friendly electrochemical sensors featuring graphene‐based materials pose a formidable challenge for computational chemistry. In silico rationalization, optimization and, ultimately, prediction
A. Piras, C. Ehlert, G. Gryn’ova
semanticscholar   +1 more source

Efficient quantum circuits for quantum computational chemistry [PDF]

Physical Review A, 2020
The VQE (variational quantum eigensolver) is a hybrid classical-quantum algorithm that can determine the energy eigenvalues of molecules by solving the electronic structure problem.
Y. Yordanov, D. Arvidsson-Shukur, C. Barnes   +2 more
semanticscholar   +1 more source

Estimating numerical errors due to operator splitting in global atmospheric chemistry models: Transport and chemistry [PDF]

Journal of Computational Physics, 2015, 2015
We present upper bounds for the numerical errors introduced when using operator splitting methods to integrate transport and non-linear chemistry processes in global chemical transport models (CTM). We show that (a) operator splitting strategies that evaluate the stiff non-linear chemistry operator at the end of the time step are more accurate, and (b)
arxiv   +1 more source

Implementation of the Semi Empirical Kinetic Soot Model within Chemistry Tabulation Framework for Efficient Emissions Predictions in Diesel Engines [PDF]

, 2019
Soot prediction for diesel engines is a very important aspect of internal combustion engine emissions research, especially nowadays with very strict emission norms. Computational Fluid Dynamics (CFD) is often used in this research and optimisation of CFD
Gavaises, M., Goryntsev, D., Priesching, P., Starikov, A., Tap, F. A., Tvrdojevic, M., Vujanovic, M.   +6 more
core   +1 more source

Virtual computational chemistry teaching laboratories – hands-on at a distance

Journal of Chemical Education, 2021
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform.
R. Kobayashi, T. Goumans, N. O. Carstensen, T. Soini, N. Marzari, I. Timrov, S. Poncé, E. Linscott, Christopher J. Sewell, G. Pizzi, Francisco F. Ramirez, Marnik Bercx, Sebastiaan P. Huber, C. Adorf, Leopold Talirz   +14 more
semanticscholar   +1 more source

Creep Characterization of Inconel 718 Lattice Metamaterials Manufactured by Laser Powder Bed Fusion

Advanced Engineering Materials, EarlyView., 2023
Herein, the creep characteristics of additively manufactured Inconel 718 metamaterials are investigated. The creep behavior of metamaterials and the effects of microstructural defects are assessed, and the microstructure defects are accurately captured using Kachanov's creep damage model.
Akash Singh Bhuwal, Yong Pang, Ian Maskery, Ian Ashcroft, Wei Sun, Tao Liu   +5 more
wiley   +1 more source

Investigation of the Uniformity of Gel Shrinkage by Imaging Tracer Particles Using X‐Ray Microtomography

Advanced Engineering Materials, EarlyView., 2023
A novel method for tracking structural changes in gels using widely accessible microcomputed tomography is presented and validated for various hydro‐, alco‐, and aerogels. The core idea of the method is to track positions of micrometer‐sized tracer particles entrapped in the gel and relate them to the density of the gel network.
Anja Hajnal, Mimololorun Lucy Aiyelari, Martin Dirauf, Pavel Gurikov   +3 more
wiley   +1 more source