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Hydrogen–hydrogen bonding in biphenyl revisited
Online Contents | 2007|Keywords: Quantum theory of atoms in molecules (QTAIM) -
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) -
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states
Wiley | 2022|Keywords: quantum theory of atoms in molecules (QTAIM) -
Aza‐Michael Addition in Explicit Solvent: A Relative Energy Gradient–Interacting Quantum Atoms Study
Wiley | 2023|Keywords: quantum theory of atoms-in-molecules -
Dioxetanones’ peroxide bond as a charge-shifted bond: implications in the chemiluminescence process
Online Contents | 2013|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) -
Structures, vibrational frequencies, topologies, and energies of hydrogen bonds in cysteine‐formaldehyde complexes
Wiley | 2012|Keywords: quantum theory of atoms in molecules (QTAIM) -
Sulfonated or phosphonated membranes? DFT investigation of proton exchange in poly(oxadiazole) membranes
Elsevier | 2016|Keywords: Quantum theory of atoms in molecules (QTAIM) analysis -
A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry
Online Contents | 2020|Keywords: Quantum theory of atoms in molecules -
Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential
Wiley | 2014|Keywords: quantum theory of atoms in molecules -
Principles Determining the Structure of Transition Metals
Free accessDOAJ | 2021|Keywords: quantum theory of atoms in molecules -
The localized electrons detector as an ab initio representation of molecular structures
Wiley | 2010|Keywords: quantum theory of atoms in molecules -
The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles
Online Contents | 2013|Keywords: Quantum theory of atoms in molecules -
When hydroquinone meets methoxy radical: Hydrogen abstraction reaction from the viewpoint of interacting quantum atoms
Wiley | 2018|Keywords: quantum theory of atoms in molecules -
A topological assessment of the electronic structure of mesoionic compounds
Wiley | 2015|Keywords: quantum theory of atoms in molecules -
Hydrogen bond in the $ H_{3} $O($ Ph_{3} $PO)3+ complex. Features of the electron density distribution
Online Contents | 2010|Keywords: quantum theory of atoms in molecules -
Conformational diversity of the quercetin molecule: a quantum-chemical view
Taylor & Francis Verlag | 2020|Keywords: quantum theory of atoms in molecules -
Toward a regional quantum description of the positronic systems: Primary considerations
Wiley | 2011|Keywords: quantum theory of atoms in molecules -
Microsolvation of morpholine, a bidentate base – the importance of cooperativity
Wiley | 2012|Keywords: Quantum Theory of Atoms in Molecules (QTAIM) -
Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective
Taylor & Francis Verlag | 2022|Keywords: quantum theory of atoms in molecules
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