Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Quantum solvers for plane-wave hamiltonians: Abridging virtual spaces through the optimization of pairwise correlations
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron
orbitals is optimized and independent of the basis set used, there are no problems with …
orbitals is optimized and independent of the basis set used, there are no problems with …
Rational Design of Polymer Dielectrics: An Application of Density Functional Theory and Machine Learning
A Mannodi-Kanakkithodi, R Ramprasad - 2018 - books.rsc.org
Throughout human history, every age and every culture has perhaps been best defined by
the materials they used. Prehistoric humans carved tools out of bone and wood and used …
the materials they used. Prehistoric humans carved tools out of bone and wood and used …
[PDF][PDF] A portable framework for multudimensional spectral-like transforms at scale
D Pekurovsky - Proceedings of the 2021 Improving Scientific Software …, 2021 - par.nsf.gov
We report progress in an ongoing effort to develop a versatile and portable software
framework for computing mutidimensional spectral-like transforms at large scale. The design …
framework for computing mutidimensional spectral-like transforms at large scale. The design …
Accelerating the Global Arrays ComEx Runtime Using Multiple Progress Ranks
Partitioned Global Address Space (PGAS) models are a part of system software that is being
designed to support communication runtimes for exascale applications. MPI has been …
designed to support communication runtimes for exascale applications. MPI has been …
Embedding Methods in Materials Discovery
4.2 Background The embedding cluster approach essentially provides a molecular
representation of condensed matter, whereby a fragment of a system is represented using a …
representation of condensed matter, whereby a fragment of a system is represented using a …
Embedding Methods in Materials Discovery
K KOWALSKI - Computational Materials Discovery, 2018 - books.google.com
4.2 Background The embedding cluster approach essentially provides a molecular
representation of condensed matter, whereby a fragment of a system is repre-sented using a …
representation of condensed matter, whereby a fragment of a system is repre-sented using a …