Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap.
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density.Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer.Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT.Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donation.Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design.Solving the scalability issue in quantum-based refinement: Q|R#1.Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions.Yoink: An interaction-based partitioning API.Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction.Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study.New approaches for the calibration of exchange-energy densities in local hybrid functionals.The electron localization as the information content of the conditional pair density.Conformational preferences of Ac-Gly-NHMe in solutionBonding in molecular crystals from the local electronic pressure viewpointRevealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds
P2860
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P2860
Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
2014年论文
@zh
2014年论文
@zh-cn
name
Simultaneous Visualization of ...... ng Regions of Density Overlap.
@en
type
label
Simultaneous Visualization of ...... ng Regions of Density Overlap.
@en
prefLabel
Simultaneous Visualization of ...... ng Regions of Density Overlap.
@en
P2860
P356
P1476
Simultaneous Visualization of ...... ing Regions of Density Overlap
@en
P2860
P304
P356
10.1021/CT500490B
P577
2014-06-30T00:00:00Z