Results 31 to 40 of about 3,429,176 (324)

Free and open source software for computational chemistry education

WIREs Computational Molecular Science, 2021
After decades of waiting, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate ...
S. Lehtola, A. Karttunen
semanticscholar   +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

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

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. P. 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

Optimizing biodiesel production from waste with computational chemistry, machine learning and policy insights: a review

Environmental Chemistry Letters
The excessive reliance on fossil fuels has resulted in an energy crisis, environmental pollution, and health problems, calling for alternative fuels such as biodiesel.
Ahmed I. Osman, Mahmoud Nasr, Mohamed Farghali, Ahmed K. Rashwan, A. Abdelkader, A. Al-Muhtaseb, I. Ihara, David W. Rooney   +7 more
semanticscholar   +1 more source

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Journal of Chemical Physics, 2021
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single ...
Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, C. Borca, Roberto Di Remigio, David L. Dotson, S. Ehlert, Alexander G. Heide, Michael F. Herbst, J. Hermann, Colton B Hicks, Joshua T. Horton, Adrian G. Hurtado, P. Kraus, H. Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, F. Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, J. Steinmetzer, J Wagner, Logan T. Ward, Matthew Welborn, Doaa Altarawy, J. Anwar, J. Chodera, A. Dreuw, Heather J. Kulik, F. Liu, T. Martínez, D. Matthews, H. Schaefer, J. Šponer, J. Turney, Lee‐Ping Wang, N. D. De Silva, R. King, J. Stanton, M. Gordon, T. Windus, C. Sherrill, L. Burns   +47 more
semanticscholar   +1 more source

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

, 2017
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks
N. Mardirossian, M. Head‐Gordon
semanticscholar   +1 more source

GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

F1000Research, 2020
GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of translational, rotational, vibrational and electronic partition functions ...
Guilian Luchini, J. Alegre‐Requena, Ignacio Funes‐Ardoiz, Robert S Paton   +3 more
semanticscholar   +1 more source

OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design

Journal of Chemical Information and Modeling, 2020
Deep learning models have demonstrated outstanding results in many data-rich areas of research, such as computer vision and natural language processing.
M. Korshunova, Boris Ginsburg, A. Tropsha, O. Isayev   +3 more
semanticscholar   +1 more source