Results 241 to 250 of about 672,138 (280)
Some of the next articles are maybe not open access.
Physics Today, 2008
Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
openaire +1 more source
Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
openaire +1 more source
Computing in Science & Engineering, 2003
William L. Hase, Gustavo E. Scuseria
openaire +2 more sources
William L. Hase, Gustavo E. Scuseria
openaire +2 more sources
1995
Computational Chemistry starts by arguing that the uses of computers in chemistry are many and varied. This ranges from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text introduces the many methods currently used by practising computational chemists and shows the value of ...
H. Grant Guy, Richards W. Graham
openaire +1 more source
Computational Chemistry starts by arguing that the uses of computers in chemistry are many and varied. This ranges from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text introduces the many methods currently used by practising computational chemists and shows the value of ...
H. Grant Guy, Richards W. Graham
openaire +1 more source
Computational chemistry for all
Nature Computational Science, 2022Kaitlin McCardle, Jie Pan 0002
openaire +1 more source
Computers in the World of Chemistry
1982Publisher Summary Chemistry is an experimental science, based on the laws of physics and using the language of mathematics augmented by graphics. It addresses to the properties of materials, including those important to the life process from an atomic and molecular perspective. This chapter describes a set of five complementary areas—namely, chemical
openaire +1 more source
Symbolic computation and chemistry
1985A survey of symbolic computation in chemistry is presented, emphasizing the impact on chemical information systems (storage and retrieval of chemical constitutional graphs), the enumeration and structural representation of chemical isomers.
openaire +1 more source
Computation and Computers in Chemistry
2018This chapter provides an overview of computation and computers in chemistry. Devising an experiment or analysing its results usually involves some calculation or other. A more fundamental role for computation is to work out the details of the prediction of a particular chemical theory.
openaire +1 more source
Computers in clinical chemistry
Analytical Chemistry, 1974R H, Laessig, T H, Schwartz
openaire +2 more sources
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
Chemical Reviews, 2021Karol Kowalski +2 more
exaly