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Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory
British Library Online Contents | 2016| -
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds
British Library Online Contents | 2016| -
Molecular docking-based screening of newly designed coumarin derivatives with potential antifungal activity against lanosterol 14 α-demethylase
British Library Online Contents | 2016| -
Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters
British Library Online Contents | 2016| -
Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
British Library Online Contents | 2016| -
Characterizing off-diagonal regions of one-electron density matrix
British Library Online Contents | 2016| -
Mechanism for Ag (I)-catalyzed decarboxylative chlorination: a DFT study
British Library Online Contents | 2016| -
Competition between intramolecular hydrogen and pnictogen bonds in protonated systems
British Library Online Contents | 2016| -
Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study
British Library Online Contents | 2016| -
A complete basis set study of the lowest n–π* and π–π* electronic transitions of acrolein in explicit water environment
British Library Online Contents | 2016| -
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies
British Library Online Contents | 2016| -
Phosphodiester hydrolysis computed for cluster models of enzymatic active sites
British Library Online Contents | 2016| -
Functional constructions with specified functional derivatives
British Library Online Contents | 2016| -
Theoretical investigation of the reaction of ethanol with ground-state Co+(3F)
British Library Online Contents | 2016| -
Competition for water between protein (from Haloferax mediterranei) and cations Formula Not Shown and Formula Not Shown : a quantum approach to problem
British Library Online Contents | 2016| -
Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters
British Library Online Contents | 2016| -
Molecular aspects of squaraine dyes aggregation and its influence on spectroscopic properties
British Library Online Contents | 2016| -
Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units
British Library Online Contents | 2016| -
Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study
British Library Online Contents | 2016|
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