Results 261 to 270 of about 170,778 (310)
An Ab Initio Study of Aqueous Copper(I) Speciation in the Presence of Chloride. [PDF]
MoleculesWhynot DCM +3 more
europepmc +1 more source
Some of the next articles are maybe not open access.
Related searches:
Related searches:
The Journal of Physical Chemistry A, 2009
On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the ...
Hayashi, S. +2 more
openaire +3 more sources
On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the ...
Hayashi, S. +2 more
openaire +3 more sources
Just how ab initio is ab initio quantum chemistry?
Foundations of Chemistry, 2004Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just overonehundredyears ago ...
openaire +1 more source
Materials Science Forum, 1994
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced.
openaire +4 more sources
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced.
openaire +4 more sources
1996
Abstract The term ’ab initio‘ is used to describe methods that seek to calculate molecular prop-erties from the beginning, that is, by solving Schrodinger’s equation without using any empirical data. Although it is always necessary to make approximations, it is possible to organize them in such a way that the accuracy of the ...
openaire +1 more source
Abstract The term ’ab initio‘ is used to describe methods that seek to calculate molecular prop-erties from the beginning, that is, by solving Schrodinger’s equation without using any empirical data. Although it is always necessary to make approximations, it is possible to organize them in such a way that the accuracy of the ...
openaire +1 more source
2010
Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
openaire +1 more source
Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
openaire +1 more source
Current Opinion in Structural Biology, 2000
Ab initio protein folding methods have been developing rapidly over the past few years and, at the last Critical assessment of methods of protein structure prediction (CASP) meeting, it was shown that important progress has been made in generating structure from sequence.
openaire +2 more sources
Ab initio protein folding methods have been developing rapidly over the past few years and, at the last Critical assessment of methods of protein structure prediction (CASP) meeting, it was shown that important progress has been made in generating structure from sequence.
openaire +2 more sources
2017
?????????????????????? ???????????????????????????????????? ???????????????????????????? ????????, ?????????????????????????? ?????????????????????????? ?????????????????????? ???????????????? ????????????. ???????????????????? ?????????????????????????????? ???????????????? ?????????????? ???????????????? ???????????? ?????????????????? ???????????????
+6 more sources
?????????????????????? ???????????????????????????????????? ???????????????????????????? ????????, ?????????????????????????? ?????????????????????????? ?????????????????????? ???????????????? ????????????. ???????????????????? ?????????????????????????????? ???????????????? ?????????????? ???????????????? ???????????? ?????????????????? ???????????????
+6 more sources
Ab initio computations in atoms and molecules
IBM Journal of Research and Development, 1965The present status of ab initio computations for atomic and molecular wave functions is analyzed in this paper, with special emphasis on the work done at the IBM Research Laboratory, San Jose. The Roothaan-Hartree-Fock method has been described in detail for atomic systems.
openaire +1 more source