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Q$^2$Chemistry: A quantum computation platform for quantum chemistry [PDF]
JUSTC, 2022, 52(12): 2, 2022 Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical algorithms in the field of quantum chemistry.
arxiv +1 more source
Software-Hardware Co-Optimization for Computational Chemistry on Superconducting Quantum Processors [PDF]
International Symposium on Computer Architecture, 2021 Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between the ...
Gushu Li, Yunong Shi, Ali Javadi-Abhari
semanticscholar +1 more source
Bibliometric Analysis of Computational Chemistry Research and Its Correlation with Covid-19 Pandemic [PDF]
, 2022 Computational Chemistry is a branch of chemistry that employs computer simulations to assist in resolving problems regarding chemistry. The goal of this research is to combine mapping analysis from VOSviewer software to analyze bibliometrics in ...
Dedi Sulistiyo Soegoto, Herry Saputra, Chepi Nur Albar,
core +2 more sources
Chemformer: a pre-trained transformer for computational chemistry
Machine Learning: Science and Technology, 2021 Transformer models coupled with a simplified molecular line entry system (SMILES) have recently proven to be a powerful combination for solving challenges in cheminformatics.
Ross Irwin +3 more
semanticscholar +1 more source
VOSviewer Application Analysis: Computational Physical Chemistry Case Study [PDF]
, 2022 Computational physics chemistry is a branch of chemistry which in its application uses the results of theoretical chemistry. It is then translated into a computer program to be able to calculate the properties of molecules and their changes ...
Rizky Jumansyah, Agis Abhi Rafdhi, Dina Oktafiani, Alif Finandhita, Raiswati Unsta Mega,
core +2 more sources
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Chemical Reviews, 2021 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 software have evolved, so have the theoretical and computational chemistry methods and ...
K. Kowalski +28 more
semanticscholar +1 more source
Carbocations and the Complex Flavor and Bouquet of Wine: Mechanistic Aspects of Terpene Biosynthesis in Wine Grapes. [PDF]
, 2015 Computational chemistry approaches for studying the formation of terpenes/terpenoids in wines are presented, using five particular terpenes/terpenoids (1,8-cineole, α-ylangene, botrydial, rotundone, and the wine lactone), volatile compounds (or their ...
Pemberton, Ryan P +2 more
core +2 more sources
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
A backend-agnostic, quantum-classical framework for simulations of chemistry in C++ [PDF]
, 2021 As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel coprocessing capability to a diverse group of domain computational scientists.
arxiv +1 more source
, 2000 Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the
McKoy, Vincent, Truhlar, Donald G.
core +1 more source