4.2 Article

Method and basis set dependence of the NICS indexes of aromaticity for benzene

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。
Article Chemistry, Physical

Aromaticity of Nonplanar Fully Benzenoid Hydrocarbons

Marija Antic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Multidisciplinary

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)

Article Chemistry, Physical

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)

Article Chemistry, Multidisciplinary

On splitting of the NICS(1) magnetic aromaticity index

Jan Cz. Dobrowolski et al.

RSC ADVANCES (2016)

Article Chemistry, Multidisciplinary

On the HOMA index of some acyclic and conducting systems

Jan Cz. Dobrowolski et al.

RSC ADVANCES (2015)

Article Chemistry, Multidisciplinary

It Began with a Daydream: The 150th Anniversary of the Kekule Benzene Structure

Alan J. Rocke

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Chemistry, Physical

Infrared spectra of He-, Ne-, and Ar-C6D6

J. George et al.

CHEMICAL PHYSICS LETTERS (2014)

Review Chemistry, Multidisciplinary

Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems

Tadeusz M. Krygowski et al.

CHEMICAL REVIEWS (2014)

Article Biochemistry & Molecular Biology

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)

Article Chemistry, Multidisciplinary

What does the HOMA index really measure?

Slawomir Ostrowski et al.

RSC ADVANCES (2014)

Article Chemistry, Physical

Sub-Doppler electronic spectra of the benzene-(He)n complexes

Masato Hayashi et al.

CHEMICAL PHYSICS (2013)

Article Chemistry, Multidisciplinary

3He NMR: from free gas to its encapsulation in fullerene

Teobald Kupka et al.

MAGNETIC RESONANCE IN CHEMISTRY (2013)

Article Chemistry, Physical

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)

Article Chemistry, Multidisciplinary

Aromaticity of pentafulvene's complexes with alkaline metal atoms

Wojciech P. Oziminski et al.

STRUCTURAL CHEMISTRY (2012)

Article Chemistry, Analytical

Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn-Sham basis set limit

Malgorzata A. Broda et al.

VIBRATIONAL SPECTROSCOPY (2012)

Article Biochemistry & Molecular Biology

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)

Article Chemistry, Physical

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)

Article Chemistry, Organic

Aromatization of Fulvene by Complexation with Lithium

W. P. Oziminski et al.

ORGANIC LETTERS (2010)

Article Chemistry, Physical

Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches

Cristina Puzzarini

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Basis set convergence of nuclear magnetic shielding constants calculated by density functional methods

Frank Jensen

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Multidisciplinary

Borazine: to be or not to be aromatic

Rafael Islas et al.

STRUCTURAL CHEMISTRY (2007)

Article Chemistry, Physical

Basis set limit CCSD(T) harmonic vibrational frequencies

David P. Tew et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Medicinal

Basis set exchange: A community database for computational sciences

Karen L. Schuchardt et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Review Chemistry, Multidisciplinary

Nucleus-independent chemical shifts (NICS) as an aromaticity criterion

ZF Chen et al.

CHEMICAL REVIEWS (2005)

Review Chemistry, Physical

Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants

AA Auer et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

The van der Waals potentials between all the rare gas atoms from He to Rn

KT Tang et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Toward Hartree-Fock- and density functional complete basis-set-predicted NMR parameters

T Kupka et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Chemistry, Physical

Polarization consistent basis sets: Principles

F Jensen

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Multidisciplinary

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)

Review Chemistry, Multidisciplinary

Structural aspects of aromaticity

TM Krygowski et al.

CHEMICAL REVIEWS (2001)

Article Chemistry, Organic

Global and local aromaticity of linear and angular polyacenes

MK Cyranski et al.

TETRAHEDRON (2000)

Review Chemistry, Physical

A road map for the calculation of molecular binding energies

TH Dunning

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

Letter Chemistry, Physical

The equilibrium structure of benzene

J Gauss et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)