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Каталог авторефератов / ХИМИЧЕСКИЕ НАУКИ / Органическая химия
Всего работ:38
1 Ab initio and homology based prediction of protein domains by recursive neural networks
2 Ab Initio Calculation of the Photoelectron Spectra of the Hydroxycarbene Diradicals
3 Ab Initio Modeling of Proton Transfer in Phosphoric Acid Clusters
4 Ab Initio Reaction Path Analysis for the Initial Hydrogen Abstraction from Organic Acids by Hydroxyl Radicals
5 Ab Initio Reaction Path Analysis for the Initial Hydrogen Abstraction from Organic Acids by Hydroxyl Radicals
6 Ammonia-Water Cation and Ammonia Dimer Cation
7 Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n ) 2-8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
8 Beryllium(II): The Strongest Structure-Forming Ion in Water? A QMCF MD Simulation Study
9 Characterizing Complexes with F-Li+-F Lithium Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants
10 Correlations between Carbene and Carbenium Stability: Ab Initio Calculations on Substituted Phenylcarbenes, Nonbenzenoid Arylcarbenes, Heteroatom-Substituted Carbenes, and the Corresponding Carbocations and Hydrogenation Products†
11 Detecting Weak Interactions between Au- and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study
12 Dissociative Photoionization of X(CH3)3 (X ) N, P, As, Sb, Bi): Mechanism, Trends, and Accurate Energetics
13 Energy Barriers for the Addition of H, C˙ H3, and C˙ 2H5 to CH2dCHX [X ) H, CH3, OH] and for H-Atom Addition to RCHdO [R ) H, CH3, C˙ 2H5, n-C3H7]: Implications for the Gas-Phase Chemistry of Enols
14 Evidence for electronic gap-driven metal-semiconductor transition in phase-change materials
15 H-Spillover through the Catalyst Saturation: An Ab Initio Thermodynamics Study
16 Hydrogen Bonding to Alkanes: Computational Evidence
17 Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching
18 Hydrogen-Bonding-Assisted Self-Doping in Tetrathiafulvalene (TTF) Conductor
19 Ibon Alkorta,*,† Fernando Blanco,† Jose´ Elguero,† Jose´ A. Dobado,‡ Santiago Melchor Ferrer,‡ and Isaac Vidal
20 Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water
21 Ionic Liquids Formed with Polycyano 1,1,3,3-Tetracyanoallyl Anions: Substituent Effects of Anions on Liquid Properties
22 Itinerant Flat-Band Magnetism in Hydrogenated Carbon Nanotubes
23 Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3
24 Nonadiabatic Ab Initio Multichannel Quantum Defect Theory Applied to Absolute Experimental Absorption Intensities in H2
25 On the Role of the Dipole and Quadrupole Moments of Aromatic Compounds in the Solvation by Ionic Liquids
26 Perspectives on Computational Organic Chemistry
27 Solvation and Hydrogen Bonding in Alanine- and Glycine-Containing Dipeptides Probed Using Solution- and Solid-State NMR Spectroscopy
28 Spectroscopic Investigation of the Molecular Vibrations of 1,4-Dihydronaphthalene in Its Ground and Excited Electronic States
29 Study of KrO- and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio Calculations
30 The Dissociation of Diacetyl: A Shock Tube and Theoretical Study
31 The Isomerization Barrier in Cyanocyclobutadienes: An ab Initio Multireference Average Quadratic Coupled Cluster Study
32 The Isomerization Barrier in Cyanocyclobutadienes: An ab Initio Multireference Average Quadratic Coupled Cluster Study
33 Theoretical Study of 1Σ+ States of Alkali Hydride XH Molecule (X ) Na, K and Rb) in Adiabatic and Nonadiabatic Representations
34 Theoretical Study of 1Σ+ States of Alkali Hydride XH Molecule (X ) Na, K and Rb) in Adiabatic and Nonadiabatic Representations
35 Theoretical Study of Photophysical Properties of Bisindolylmaleimide Derivatives
36 ВИКОРИСТАННЯ РІЗНИХ ДОЗ АЗОТНИХ ДОБРИВ І БАКТЕРІАЛЬНИХ ПРЕПАРАТІВ ПРИ ВИРОЩУВАННІ СОЇ НА ЧОРНОЗЕМІ ОПІДЗОЛЕНОМУ В УМОВАХ ПРАВОБЕРЕЖНОГО ЛІСОСТЕПУ УКРАЇНИ
37 Современные тенденции развития ассортимента текстильной промышленности
38 ФТАЛОЦИАНИНЫ, АННЕЛИРОВАННЫЕ ЗАМЕЩЕННЫМИ АРОМА-ТИЧЕСКИМИ И ГЕТЕРОЦИКЛИЧЕСКИМИ ХИНОНАМИ. СИНТЕЗ И СВОЙСТВА