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Quantum computational chemistry [PDF]

Reviews of Modern Physics, 2020
Major updates: improvements to introduction and future work sections, added examples throughout, added additional references, streamlined sections on near-term ...
Sam McArdle, Suguru Endo, Alán Aspuru-Guzik, Simon C. Benjamin, Xiao Yuan   +4 more
exaly   +7 more sources

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]

Chemical Reviews, 2021
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods.
Alexandre Tkatchenko, Bingqing Cheng, John A Keith   +2 more
exaly   +4 more sources

Special Collection: Computational Chemistry [PDF]

ChemistryOpen, 2019
AbstractChemists know well the value of an experimental or a theoretical result, but what is the value of a computational result? Simulation is neither theory nor experience, nor a mere calculation tool, but a genuine way of approaching reality that is transforming the scientific method.
Frank De Proft, F. Matthias Bickelhaupt, F. Matthias Bickelhaupt, Miquel Solà   +3 more
doaj   +9 more sources

A Perspective on Sustainable Computational Chemistry Software Development and Integration. [PDF]

J Chem Theory Comput, 2023
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer ...
Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM.   +24 more
europepmc   +2 more sources

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput, 2023
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows.
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 more
europepmc   +3 more sources

Computational Chemistry Column: Computers in Chemistry Teaching

CHIMIA, 1991
Jack Weber, H. Huber, H.‐P. Weber
doaj   +7 more sources

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. [PDF]

J Chem Theory Comput, 2023
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yang X, Yarkony D, Zhou C, Zobel JP, Lindh R.   +107 more
europepmc   +2 more sources

Open-Source Machine Learning in Computational Chemistry. [PDF]

J Chem Inf Model, 2023
The field of computational chemistry has seen a significant increase in the integration of machine learning concepts and algorithms. In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published ...
Hagg A, Kirschner KN.
europepmc   +2 more sources

Computational chemistry [PDF]

Computing in Science & Engineering, 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 behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to
Truhlar, Donald G., McKoy, Vincent
core   +8 more sources

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2022
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties.
Bursch M, Mewes JM, Hansen A, Grimme S.
europepmc   +2 more sources