Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications.
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Consecutive non-natural PZ nucleobase pairs in DNA impact helical structure as seen in 50 μs molecular dynamics simulations.The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory.Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π-Hydrogen Bonded Complexes.SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes.How do hydrophobic nucleobases differ from natural DNA nucleobases? Comparison of structural features and duplex properties from QM calculations and MD simulations.Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite.On the role of charge transfer in halogen bonding.Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks.The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.Generalized spin-ratio scaled MP2 method for accurate prediction of intermolecular interactions for neutral and ionic species.Complexation of molecular clips containing fragments of diphenylglycoluril and benzocrown ethers with paraquat and its derivatives.RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.Incremental full configuration interaction.Description of non-covalent interactions in SCC-DFTB methods.Structure and Biophysics for a Six Letter DNA Alphabet that Includes Imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-Diaminopyrimidine (K).Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2 H⋅⋅⋅CO2 Complex.Exploiting hydrogen bonding interactions to probe smaller linear and cyclic diamines binding to G-quadruplexes: a DFT and molecular dynamics study.Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.B-Hπ: a nonclassical hydrogen bond or dispersion contact?Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking.
P2860
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P2860
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications.
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Benchmark Calculations of Inte ...... plexes and Their Applications.
@en
type
label
Benchmark Calculations of Inte ...... plexes and Their Applications.
@en
prefLabel
Benchmark Calculations of Inte ...... plexes and Their Applications.
@en
P1433
P1476
Benchmark Calculations of Inte ...... plexes and Their Applications.
@en
P304
P356
10.1021/ACS.CHEMREV.5B00526
P577
2016-03-04T00:00:00Z