相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water
Rasmus Faber et al.
MOLECULAR PHYSICS (2017)
Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons
Marija Antic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole
Klaudia Radula-Janik et al.
STRUCTURAL CHEMISTRY (2016)
The aromaticity and electronic properties of monosubstituted benzene, borazine and diazadiborine rings: an ab initio MP2 study
Ambrish Kumar Srivastava et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
On splitting of the NICS(1) magnetic aromaticity index
Jan Cz. Dobrowolski et al.
RSC ADVANCES (2016)
On the HOMA index of some acyclic and conducting systems
Jan Cz. Dobrowolski et al.
RSC ADVANCES (2015)
It Began with a Daydream: The 150th Anniversary of the Kekule Benzene Structure
Alan J. Rocke
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
3He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds
Klaudia Radula-Janik et al.
MAGNETIC RESONANCE IN CHEMISTRY (2015)
Infrared spectra of He-, Ne-, and Ar-C6D6
J. George et al.
CHEMICAL PHYSICS LETTERS (2014)
Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems
Tadeusz M. Krygowski et al.
CHEMICAL REVIEWS (2014)
Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis
Georgia M. A. Junqueira et al.
JOURNAL OF MOLECULAR MODELING (2014)
What does the HOMA index really measure?
Slawomir Ostrowski et al.
RSC ADVANCES (2014)
Sub-Doppler electronic spectra of the benzene-(He)n complexes
Masato Hayashi et al.
CHEMICAL PHYSICS (2013)
3He NMR: from free gas to its encapsulation in fullerene
Teobald Kupka et al.
MAGNETIC RESONANCE IN CHEMISTRY (2013)
Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules
Teobald Kupka et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Aromaticity of pentafulvene's complexes with alkaline metal atoms
Wojciech P. Oziminski et al.
STRUCTURAL CHEMISTRY (2012)
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn-Sham basis set limit
Malgorzata A. Broda et al.
VIBRATIONAL SPECTROSCOPY (2012)
Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets
Aneta Buczek et al.
JOURNAL OF MOLECULAR MODELING (2011)
Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets
Aneta Buczek et al.
JOURNAL OF MOLECULAR MODELING (2011)
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
Teobald Kupka et al.
MAGNETIC RESONANCE IN CHEMISTRY (2011)
Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules
Teobald Kupka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Aromatization of Fulvene by Complexation with Lithium
W. P. Oziminski et al.
ORGANIC LETTERS (2010)
NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist
Gregory R. Fulmer et al.
ORGANOMETALLICS (2010)
Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches
Cristina Puzzarini
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Basis set convergence of nuclear magnetic shielding constants calculated by density functional methods
Frank Jensen
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Borazine: to be or not to be aromatic
Rafael Islas et al.
STRUCTURAL CHEMISTRY (2007)
Basis set limit CCSD(T) harmonic vibrational frequencies
David P. Tew et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Basis set exchange: A community database for computational sciences
Karen L. Schuchardt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Polarization-consistent versus correlation-consistent basis sets in predicting molecular and spectroscopic properties
Teobald Kupka et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Energetic aspects of cyclic Pi-electron delocalization: Evaluation of the methods of estimating aromatic stabilization energies
MK Cyranski
CHEMICAL REVIEWS (2005)
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion
ZF Chen et al.
CHEMICAL REVIEWS (2005)
Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants
AA Auer et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The van der Waals potentials between all the rare gas atoms from He to Rn
KT Tang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Full configuration-interaction and coupled-cluster calculations of the indirect spin-spin coupling constant of BH
AA Auer et al.
CHEMICAL PHYSICS LETTERS (2003)
Toward Hartree-Fock- and density functional complete basis-set-predicted NMR parameters
T Kupka et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization consistent basis sets: Principles
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2001)
Zero-point vibrational effects on proton shieldings:: Functional-group contributions from ab initio calculations
K Ruud et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Structural aspects of aromaticity
TM Krygowski et al.
CHEMICAL REVIEWS (2001)
Global and local aromaticity of linear and angular polyacenes
MK Cyranski et al.
TETRAHEDRON (2000)
A road map for the calculation of molecular binding energies
TH Dunning
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
The equilibrium structure of benzene
J Gauss et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
K Ruud et al.
JOURNAL OF CHEMICAL PHYSICS (2000)