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The quest for superheavy elements and the limit of the periodic table
The borders of the periodic table of the elements and of the chart of nuclides are not set in
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …
stone. The desire to explore the properties of atoms and their nuclei in a regime of very large …
Advanced multiconfiguration methods for complex atoms: I. Energies and wave functions
Multiconfiguration wave function expansions combined with configuration interaction
methods are a method of choice for complex atoms where atomic state functions are …
methods are a method of choice for complex atoms where atomic state functions are …
GRASP: A general-purpose relativistic atomic structure program
KG Dyall, IP Grant, CT Johnson, FA Parpia… - computer physics …, 1989 - Elsevier
Abstract The Oxford MCP/MCDF and MCBP/BENA packages have been rewritten in
FORTRAN 77 and combined in the new code, GRASP. This is more versatile than its …
FORTRAN 77 and combined in the new code, GRASP. This is more versatile than its …
[KÖNYV][B] Relativistic quantum theory of atoms and molecules: theory and computation
IP Grant - 2007 - Springer
B Supplementary mathematics Page 1 B Supplementary mathematics B.1 Linear operators on
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …
[KÖNYV][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
GRASP92: A package for large-scale relativistic atomic structure calculations
We describe a suite of programs for multiconfiguration or configuration-interaction relativistic
atomic structure calculations with large configuration state function lists. Atomic orbitals are …
atomic structure calculations with large configuration state function lists. Atomic orbitals are …
HULLAC, an integrated computer package for atomic processes in plasmas
A Bar-Shalom, M Klapisch, J Oreg - Journal of Quantitative Spectroscopy …, 2001 - Elsevier
We describe HULLAC, an integrated code for calculating atomic structure and cross sections
for collisional and radiative atomic processes. This code evolved and has been used over …
for collisional and radiative atomic processes. This code evolved and has been used over …
Program to calculate transverse Breit and QED corrections to energy levels in a multiconfiguration Dirac-Fock environment
BJ Mackenzie, IP Grant, PH Norrington - Comput. Phys. Commun.; …, 1980 - osti.gov
The program is an extension of, and is used in conjunction with, a multiconfigurational Dirac-
Fock (MCDF) program already published: This previous program solved the MCDF …
Fock (MCDF) program already published: This previous program solved the MCDF …
Relativistic quantum chemistry
P Pyykkö - Advances in quantum chemistry, 1978 - Elsevier
Publisher Summary This chapter provides a summary of the relativistic calculations on
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …
A perturbation theory approach to relativistic calculations: Ii. molecules
JG Snijders, EJ Baerends, P Ros - Molecular Physics, 1979 - Taylor & Francis
The perturbative treatment of relativistic effects proposed in Part I of this series is extended to
molecular systems within the framework of the analytical Hartree-Fock-Slater method using …
molecular systems within the framework of the analytical Hartree-Fock-Slater method using …