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The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Browse Search Publish …
spectroscopy Skip to Main Content Taylor and Francis Online homepage Browse Search Publish …
[کتاب][B] Introduction to computational chemistry
F Jensen - 2017 - books.google.com
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …
the fundamental principles underlying different computational methods. Fully revised and …
A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational …
A general formulation to compute anharmonic vibrational averages and transition properties
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
at the second-order of perturbation theory is derived from the Rayleigh-Schrödinger …
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 …
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
We have recently presented a formalism for calculating zero-point vibrational corrections to
molecular properties of polyatomic molecules in which the contribution to the zero-point …
molecular properties of polyatomic molecules in which the contribution to the zero-point …
Spin–spin coupling tensors as determined by experiment and computational chemistry
J Vaara, J Jokisaari, RE Wasylishen… - Progress in Nuclear …, 2002 - Elsevier
Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory
At the present level of electronic-structure theory, the differences between calculated and
experimental indirect nuclear spin–spin coupling constants are typically as large as the …
experimental indirect nuclear spin–spin coupling constants are typically as large as the …
[HTML][HTML] Quantum chemical approaches to the calculation of NMR parameters: from fundamentals to recent advances
IL Rusakova - Magnetochemistry, 2022 - mdpi.com
Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …
and chemical shifts are always in progress. They never stay the same due to permanently …
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
The interpretation of molecular vibrational spectroscopic signals in terms of atomic motion is
essential to understand molecular mechanisms and for chemical characterization. The …
essential to understand molecular mechanisms and for chemical characterization. The …