Results 11 to 20 of about 4,406,611 (299)

Computational Complexity in Electronic Structure [PDF]

, 2012
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings of the algorithm designers and programmers but could stem from the inherent difficulty of simulating quantum ...
Aaronson, Aharonov, Alán Aspuru-Guzik, Arora, Arora, Arora, Aspuru-Guzik, Aspuru-Guzik, Auerbach, Barahona, Batista, Ben-David, Bernstein, Berry, Biamonte, Biamonte, Bogdanov, Boyd, Bravyi, Brown, Brown, Chan, Chan, Chan, Cleveland, Coulson, Cramer, Deutsch, Dutta, Feynman, Foulkes, Grötschel, Hammond, Harrow, Helgaker, Hohenberg, Hong, Istrail, James Daniel Whitfield, Jordan, Kassal, Kassal, Kempe, Kitaev, Kitaev, Koch, Kohn, Lester Jr., Levine, Lieb, Liu, Lloyd, Love, Lu, Mazziotti, Mazziotti, Moore, Nielsen, Oliveira, Onsager, Ortiz, Osborne, Parr, Peter John Love, Rassolov, Schuch, Schuch, Schuch, Sipser, Somma, Szabo, Tempel, Troyer, Turing, Veis, Verstraete, Verstraete, Wei, Whitfield, Wu, Yung   +80 more
arxiv   +6 more sources

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

J Chem Phys, 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 ...
Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, Hurtado AG, Kraus P, Kruse H, Lee SJR, Misiewicz JP, Naden LN, Ramezanghorbani F, Scheurer M, Schriber JB, Simmonett AC, Steinmetzer J, Wagner JR, Ward L, Welborn M, Altarawy D, Anwar J, Chodera JD, Dreuw A, Kulik HJ, Liu F, Martínez TJ, Matthews DA, Schaefer HF, Šponer J, Turney JM, Wang LP, De Silva N, King RA, Stanton JF, Gordon MS, Windus TL, Sherrill CD, Burns LA.   +47 more
europepmc   +2 more sources

Theoretical and Computational Chemistry [PDF]

CHIMIA, 2010
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj   +3 more sources

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology. [PDF]

Nucleic Acids Res., 2015
BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents.
Baitaluk, Michael, Chong, Jenny, Gilson, Michael K, Hwang, Linda, Liu, Tiqing, Nicola, George   +5 more
core   +2 more sources

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions [PDF]

, 2020
The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules.
Aksela, Maija, Bahamonde Padilla, Victor, Cáceres-Jensen, Lizethly, Druker, Sofía, Díaz, Tatiana, Pernaa, Johannes, Rodriguez-Becerra, Jorge   +6 more
core   +2 more sources

Special Collection: Computational Chemistry [PDF]

ChemistryOpen, 2019
Chemists 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 ...
Prof. Dr. Miquel Solà, Prof. Dr. Frank De Proft, Prof. Dr. F. Matthias Bickelhaupt   +2 more
doaj   +2 more sources

The long road to calibrated prediction uncertainty in computational chemistry. [PDF]

Journal of Chemical Physics, 2022
Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few CC methods are designed to provide a confidence level on their predictions, and most users still rely improperly on the mean absolute error as an accuracy ...
P. Pernot
semanticscholar   +1 more source

Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer [PDF]

International Conference for High Performance Computing, Networking, Storage and Analysis, 2022
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry ...
Honghui Shang, Limei Shen, Yi Fan, Zhiqian Xu, Chu Guo, Jie Liu, Wenhao Zhou, Huan Ma, Rongfen Lin, Yuling Yang, Fang Li, Zhuo Wang, Yunquan Zhang, Zhenyu Li   +13 more
semanticscholar   +1 more source

Perspective on integrating machine learning into computational chemistry and materials science. [PDF]

Journal of Chemical Physics, 2021
Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic potentials.
Julia Westermayr, M. Gastegger, Kristof T. Schütt, R. Maurer   +3 more
semanticscholar   +1 more source

Machine learning and computational chemistry to improve biochar fertilizers: a review

Environmental Chemistry Letters, 2023
Traditional fertilizers are highly inefficient, with a major loss of nutrients and associated pollution. Alternatively, biochar loaded with phosphorous is a sustainable fertilizer that improves soil structure, stores carbon in soils, and provides plant ...
A. Osman, Yubing Zhang, Zhifu Lai, Ahmed K. Rashwan, Mohamed Farghali, Ashour A. Ahmed, Yunfei Liu, Bingbing Fang, Zhonghao Chen, A. Al-Fatesh, David W. Rooney, C. L. Yiin, P. Yap   +12 more
semanticscholar   +1 more source