Sentences with phrase «quantum chemistry»
Quantum chemistry is a branch of chemistry that deals with the application of quantum mechanics to chemical systems. Full definition
This intriguing question has been the subject of much speculation in the field of quantum chemistry.
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The application of quantum mechanics to chemistry is known as quantum chemistry.
These advantageous properties were first predicted by a combination of quantum chemistry and molecular dynamics simulations.
an electronic structure program package that is a flexible, efficient, and easy - to - use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open - shell molecules.
an electronic structure program package that is a flexible, efficient, and easy - to - use general purpose tool for quantum chemistry with sp...
Solving the Schrödinger equation for the many - electron wave function has been a key challenge in quantum chemistry for decades.
«Generalized software interface between quantum chemistry packages and neural network algorithms to facilitate the construction of potential energy surfaces»
To help bridge the gap between theoretical modeling and experimental practice, Hirzel and the team built a web application for collaborators to explore the results of more than half a million quantum chemistry simulations.
This task can only be achieved with an ab initio quantum chemistry theory, such as QMC, that takes electron correlation effects into account.
EOS talk: «Delivery of water and organics to early Earth: insights from quantum chemistry» by Krishna Muralidharan, Assistant Professor, Materials Science and Engineering, UofA
This is essentially the principle behind the TDDFT approach, which has been implemented in several quantum chemistry software packages, including the open - source NWChem software suite.
For more than 20 years he has been a lead developer of the PSI quantum chemistry package, which was one of the first electronic structure packages to be distributed under a fully open - source license and is used by thousands of molecular scientists worldwide.
He is one of the driving forces behind the Q - Chem quantum chemistry program.
There is no mathematical expression of «valence bond theory» based on fundamental physics that allows you to calculate the energy levels of different bond configurations, excited states, etc - unless you go to direct quantum chemistry calculations (with DFT as an approximation).
IBM's goal is to build a quantum computer that can «explore practical problems» such as quantum chemistry, says Wisnieff.
Application areas include cryptography, data processing, artificial intelligence, quantum chemistry simulation, financial modelling, and machine learning.
A technique called ab initio quantum chemistry (ab initio is Latin for «from the beginning») allows scientists to start from pure quantum mechanics — the theory that describes the behavior of subatomic particles — to calculate a molecule's properties based on the motions of the protons, neutrons and electrons in the atoms that compose it.
«It's a triumph of the modern field of quantum chemistry that we can now determine the behavior of Nature to this level of precision.»
A workshop on the development and use of Python - based open - source software stacks for quantum chemistry and materials science.
Quantum mechanics is the foundation of several related disciplines including nanotechnology, condensed matter physics, quantum chemistry, structural biology, particle physics, and electronics.
To model how single - atom changes affected bonding between nucleosides, they enlisted a quantum chemistry expert, Michelle Hall.
«With quantum chemistry we're not limited by what we can synthesize,» Fortenberry says.
Collection strengths include the fields of scientific instrumentation, chemical education, materials science, quantum chemistry, and chemical engineering.
«The Molecular Sciences Software Institute will serve as a nexus for science, education and cooperation serving the community of computational molecular scientists — a broad field that includes biomolecular simulation, quantum chemistry and materials science,» Crawford said.
These prestigious awards will recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science.
The School will focus on first - and second - year graduate students in the computational molecular sciences (bio - and macro-molecular simulation, quantum chemistry, and materials science) whose research requires a firm foundation in software engineering and programming.
Prof. Anna Krylov will be the primary liaison to the quantum chemistry and soft materials community.
Experts affiliated with different electronic structure codes from the quantum chemistry and computational materials science communities
The Molecular Sciences Software Institute serves as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists — a broad field including of biomolecular simulation, quantum chemistry, and materials science.
Computational molecular science (CMS), which encompasses the fields of quantum chemistry, materials science, and biomolecular simulation, has achieved fantastic success over its long history.
This has been shown, I think, that quantum chemistry rules simplify down to the usual rules in bulk systems when sampling chemical reactions or radioactive decay.