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[HTML][HTML] Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry… - The Journal of …, 2020 - pubs.aip.org
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table
J Vı́cha, J Novotny, S Komorovsky, M Straka… - Chemical …, 2020 - ACS Publications
Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …
influence of the chemical environment on the nuclei being probed. Relativistic effects …
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen… - The Journal of …, 2020 - pubs.aip.org
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
[کتاب][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 …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
T Helgaker, M Jaszuński, M Pecul - Progress in Nuclear Magnetic …, 2008 - Elsevier
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
Theory and computation of nuclear magnetic resonance parameters
J Vaara - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
The art of quantum chemical electronic structure calculation has over the last 15 years
reached a point where systematic computational studies of magnetic response properties …
reached a point where systematic computational studies of magnetic response properties …
Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal …
J Autschbach, T Ziegler - The Journal of Chemical Physics, 2000 - pubs.aip.org
We present a relativistic formulation of the spin–spin coupling hyperfine terms based on the
two component zeroth-order regular approximate Hamiltonian. The scalar relativistic parts of …
two component zeroth-order regular approximate Hamiltonian. The scalar relativistic parts of …
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn …
S Komorovský, M Repiský, OL Malkina… - The Journal of …, 2008 - pubs.aip.org
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a
restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham …
restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham …
The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
As a prelude to a series of presentations dealing with the treatment of electron correlation
and special relativity, we present the theoretical background and the implementation of a …
and special relativity, we present the theoretical background and the implementation of a …
Chemical shift tensors: Theory and application to molecular structural problems
JC Facelli - Progress in nuclear magnetic resonance …, 2010 - pmc.ncbi.nlm.nih.gov
Perhaps the most important discovery after the successful detection of the NMR signal was
the observation that nuclear resonance frequencies depend on the chemical or electronic …
the observation that nuclear resonance frequencies depend on the chemical or electronic …