High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
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Substituent effects in the benzene dimer are due to direct interactions of the substituents with the unsubstituted benzeneSubstituent effects on non-covalent interactions with aromatic rings: insights from computational chemistryNoncovalent interactions of a benzo[a]pyrene diol epoxide with DNA base pairs: insight into the formation of adducts of (+)-BaP DE-2 with DNATaking the Aromaticity out of Aromatic InteractionsEnergy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted ArenesModels of S/pi interactions in protein structures: comparison of the H2S benzene complex with PDB data.Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions.Influence of Vapor Deposition on Structural and Charge Transport Properties of Ethylbenzene FilmsStructure-activity relationships of antitubercular nitroimidazoles. 3. Exploration of the linker and lipophilic tail of ((s)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-(4-trifluoromethoxybenzyl)amine (6-amino PA-824).Polarizable Atomic Multipole-based Molecular Mechanics for Organic MoleculesSilver-Overgrowth-Induced Changes in Intrinsic Optical Properties of Gold Nanorods: From Noninvasive Monitoring of Growth Kinetics to Tailoring Internal Mirror Charges7-Ethynylcoumarins: selective inhibitors of human cytochrome P450s 1A1 and 1A2.Hydrogen bonds vs. π-stacking interactions in the p-aminophenolp-cresol dimer: an experimental and theoretical study.Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π-Hydrogen Bonded Complexes.Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition errorFactors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical studyA reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion.The expanded genetic alphabet.Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.Pyrazolo[3,4-d]pyrimidines as inhibitor of anti-coagulation and inflammation activities of phospholipase A 2 : insight from molecular docking studies.Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies.Binding of O2 and NO to heme in heme-nitric oxide/oxygen-binding (H-NOX) proteins. A theoretical study.Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions.Computational approaches to predicting the impact of novel bases on RNA structure and stability.Nanoscale π-π stacked molecules are bound by collective charge fluctuationsThe best features of diamond nanothread for nanofibre applications.Phenylacetylene: a hydrogen bonding chameleon.Aromatic rings in chemical and biological recognition: energetics and structures.London dispersion in molecular chemistry--reconsidering steric effects.Capping parallel β-sheets of acetyl(Ala)6NH2 with an acetyl(Ala)5ProNH2 can arrest the growth of the sheet, suggesting a potential for curtailing amyloid growth. An ONIOM and density functional theory study.Confirmation of a de novo structure prediction for an atomically precise monolayer-coated silver nanoparticle.Conformational behavior and stacking interactions of contorted polycyclic aromatics.Surface Modification of Water Purification Membranes.Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.In silico studies of polyaromatic hydrocarbon inhibitors of cytochrome P450 enzymes 1A1, 1A2, 2A6, and 2B1.Amino acid analogues bind to carbon nanotube via π-π interactions: comparison of molecular mechanical and quantum mechanical calculations.Analysis of the interactions of sulfur-containing amino acids in membrane proteins.Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI): investigations by synchrotron X-ray diffraction and NMR spectroscopy.Reliable structures and energetics for two new delocalized pi...pi prototypes: cyanogen dimer and diacetylene dimer.
P2860
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P2860
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
description
2006 nî lūn-bûn
@nan
2006 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@ast
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@en
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@nl
type
label
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@ast
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@en
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@nl
prefLabel
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@ast
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@en
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@nl
P356
P1476
High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers
@en
P2093
C David Sherrill
Mutasem Omar Sinnokrot
P304
10656-10668
P356
10.1021/JP0610416
P407
P577
2006-09-01T00:00:00Z