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。The Role of the Long-Range Exchange Corrections in the Description of Electron Delocalization in Aromatic Species
Dariusz W. Szczepanik et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Anders S. Christensen et al.
CHEMICAL REVIEWS (2016)
Solid-State Chemistry and Polymorphism of the Nucleobase Adenine
Tomislav Stolar et al.
CRYSTAL GROWTH & DESIGN (2016)
B-DNA structure and stability: the role of hydrogen bonding, pi-pi stacking interactions, twist-angle, and solvation
Jordi Poater et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2014)
Effect of H-bonding and complexation with metal ions on the π-electron structure of adenine tautomers
Olga A. Stasyuk et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2014)
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations
Marcin Andrzejak et al.
STRUCTURAL CHEMISTRY (2013)
Calculations on Noncovalent Interactions and Databases of Benchmark Interaction Energies
Pavel Hobza
ACCOUNTS OF CHEMICAL RESEARCH (2012)
Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA
Jiande Gu et al.
CHEMICAL PHYSICS LETTERS (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Noncovalent interactions in biochemistry
Kevin E. Riley et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
Kevin E. Riley et al.
CHEMICAL REVIEWS (2010)
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
Claudio A. Morgado et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
On the importance of electrostatics in stabilization of stacked guanine-adenine complexes appearing in B-DNA crystals
Zaneta Czyznikowska
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Electron density distribution in stacked benzene dimers: A new approach towards the estimation of stacking interaction energies
OA Zhikol et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment, and in aqueous solution.: Part 3.: Adenine
M Hanus et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Structure of stacked dimers of N-methylated Watson-Crick adenine-thymine base pairs
OV Shishkin et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2003)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner et al.
JOURNAL OF CHEMICAL PHYSICS (2001)