Results 1 to 10 of about 1,060,442 (201)
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
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Computational Chemistry Column: Computers in Chemistry Teaching
CHIMIA, 1991 J. Weber, H. Huber, H. P. Weber
doaj +6 more sources
Computing in Science & Engineering, 2000 With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments.
Arnold, J. O.
core +8 more sources
Post-Hartree-Fock method in Quantum Chemistry for Quantum Computer [PDF]
Eur. Phys. J. Spec. Top. 230, 1037-1051 (2021), 2020 Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices.
Nakanishi, Ken M. +3 more
arxiv +3 more sources
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 +2 more
exaly +5 more sources
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 +80 more
arxiv +6 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 +2 more
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Computational Chemistry for Kids
CHIMIA, 2000 This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation.
Olivier Naef
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Computational Chemistry at Novartis
CHIMIA, 2005 Computational approaches have become an integral part of modern drug discovery and medicinal chemistry. These approaches can be roughly classified into data/information mining (or filtering) and modelling/simulation methods. Taken together, they
Richard Lewis +6 more
doaj +4 more sources
Computational Chemistry in Graduation Courses of Chemistry [PDF]
10th International Conference on Higher Education Advances (HEAd’24)[EN] The experience of the authors on the use of computers on teaching at the various levels of the graduation, in Chemistry and Medicinal Chemistry, ranging from General Chemistry to Drug Design, passing through Computational Chemistry and other courses
Caridade, Pedro, Rodrigues, Sergio
core +3 more sources