Results 311 to 320 of about 3,834,390 (358)
Some of the next articles are maybe not open access.
, 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.
J. Rodríguez-Becerra +6 more
semanticscholar +1 more source
The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules.
J. Rodríguez-Becerra +6 more
semanticscholar +1 more source
Utilizing high performance computing for chemistry: parallel computational chemistry
Physical Chemistry Chemical Physics, 2010Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software ...
Karol Kowalski +9 more
openaire +3 more sources
Recent advances of computational chemistry in organic solar cell research
, 2020The precise design of organic photovoltaic materials and the control of morphology in the active layer are crucial for achieving high-performance organic solar cells (OSCs).
Yongjie Cui +3 more
semanticscholar +1 more source
Computational Chemistry: The Fate of Current Methods and Future Challenges.
Angewandte Chemie, 2018"Where do we go from here?" is the underlying question regarding the future (perhaps foreseeable) developments in computational chemistry. Although this young discipline has already permeated practically all of chemistry, it is likely to become even more
S. Grimme, P. Schreiner
semanticscholar +1 more source
Computational chemistry and computer science
The Journal of Physical Chemistry, 1982Two aspects of frontier computer science research and their implications for computational chemistry are described. The first area is that of very large-scale integration (VLSI), a code word for the design and fabrication of integrated circuits with very large numbers of logic devices.
Peter Hibbard +2 more
openaire +2 more sources
Journal of Chemical Information and Modeling, 2019
Monomers and oligomers of the amyloid-β peptide aggregate to form the fibrils found in the brains of Alzheimer's disease patients. These monomers and oligomers are largely disordered and can interact with transition metal ions, affecting the mechanism ...
B. Strodel, Orkid Coskuner-Weber
semanticscholar +1 more source
Monomers and oligomers of the amyloid-β peptide aggregate to form the fibrils found in the brains of Alzheimer's disease patients. These monomers and oligomers are largely disordered and can interact with transition metal ions, affecting the mechanism ...
B. Strodel, Orkid Coskuner-Weber
semanticscholar +1 more source
Computing chemistry on the web
Drug Discovery Today, 2005The development of on-line software tools is changing the way we traditionally perform our analysis in drug design, but will chemoinformatics be forever behind bioinformatics in this development?
openaire +3 more sources
Computational Chemistry on Commodity-Type Computers
Journal of Chemical Information and Computer Sciences, 1998A number of inexpensive computers were benchmarked with the ab initio program Gaussian 94, using both small standard test jobs and larger density functional (DFT) calculations. Several varieties of Pentium (x86) and Alpha CPU based systems were tested. Most of them were running under the open source code operating system Linux.
Marc C. Nicklaus +4 more
openaire +3 more sources
Reviews In Computational Chemistry
, 2017Thank you for reading reviews in computational chemistry. As you may know, people have look numerous times for their favorite readings like this reviews in computational chemistry, but end up in harmful downloads.
Jana Fuhrmann
semanticscholar +1 more source
1986
Today, the situation has been reached where, in many cases, the computational chemist can substitute the computing machine for the test tube. Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
openaire +2 more sources
Today, the situation has been reached where, in many cases, the computational chemist can substitute the computing machine for the test tube. Not that the computational approach to the study of chemistry should be regarded as a rival to the traditional experimental techniques.
openaire +2 more sources