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Synthesis of 2-amino-3-cyano 4-H-chromenes containing quinoline in water: computational study on substituent effects
Free accessBASE | 2017|Keywords: Quantum theory of atoms in molecules -
Computational and Experimental Investigation of Immobilization of CuI Nanoparticles on 3-Aminopyridine Modified Poly(styrene-co-maleic anhydride) and Its Catalytic Application in Regioselective Synthesis of 1,2,3-Triazoles
Online Contents | 2017|Keywords: Quantum theory of atoms in molecules -
Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
Online Contents | 2016|Keywords: Quantum theory of atoms in molecules -
Distinguishing and quantifying the torquoselectivity in competitive ring‐opening reactions using the stress tensor and QTAIM
Wiley | 2016|Keywords: quantum theory of atoms in molecules -
Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs)
Elsevier | 2011|Keywords: Quantum Theory of Atoms in Molecules -
Distributed functional-group polarizabilities in polypeptides and peptide clusters toward accurate prediction of electro-optical properties of biomacromolecules
Online Contents | 2023|Keywords: Quantum theory of atoms in molecules -
An ab initio study of the properties of some lithium-bonded complexes – Comparison with their hydrogen-bonded analogues. 2. Natural bond orbital and quantum theory of atoms in molecules analysis
Elsevier | 2014|Keywords: Quantum theory of atoms in molecules -
Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations
Online Contents | 2019|Keywords: Quantum theory of atoms in molecules -
Frontispiece: Why Bond Critical Points Are Not “Bond” Critical Points
Wiley | 2018|Keywords: quantum theory of atoms in molecules -
Nature of the chemical interactions in the multifunctional ionic liquid tris(2-aminothiazolium) hydrogen sulfate sulfate monohydrate
Elsevier | 2021|Keywords: Quantum theory of atoms in molecules -
Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and Arg
Elsevier | 2014|Keywords: Quantum Theory of Atoms in Molecules (QTAIM) -
Crystal structure, chemical bonds nature and thermodynamic functions for the new ionic liquid pyridinium bis(dihydrogen phosphate)
Elsevier | 2021|Keywords: Quantum theory of atoms in molecules -
Topological and AIM analyses beyond the Born–Oppenheimer paradigm: New opportunities
Elsevier | 2014|Keywords: Quantum theory of atoms in molecules -
DFT performance in the IQA energy partition of small water clusters
Online Contents | 2019|Keywords: Quantum theory of atoms in molecules -
Aza‐Michael Addition in Explicit Solvent: A Relative Energy Gradient–Interacting Quantum Atoms Study
Wiley | 2023|Keywords: quantum theory of atoms-in-molecules -
A theoretical study of the structure and electron density of the peptide bond
Elsevier | 2011|Keywords: Quantum theory of atoms in molecules -
Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters
Elsevier | 2016|Keywords: Quantum theory of atoms in molecules -
A real space picture of the role of steric effects in SN2 reactions
Wiley | 2022|Keywords: quantum theory of atoms in molecules -
Exploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules
Taylor & Francis Verlag | 2019|Keywords: quantum theory of atoms in molecules -
Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations
Free accessDOAJ | 2021|Keywords: quantum theory of atoms-in-molecules (QTAIM)
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