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A Molecular Energy Decomposition Scheme for Atoms in Molecules
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Halogen bond-driven azo–hydrazone tautomerisation: a computational study
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On the nature of the collective quantum mechanical description of molecular atoms and bonds
inferred← citeshttps://doi.org/10.1007/s11172-014-0392-2openalex-snapshot
Dimethyl selenide complexes with compounds of Group IIIA elements: electron density redistribution and interaction energy partitioning
inferred← citeshttps://doi.org/10.1007/s11224-015-0589-5openalex-snapshot
Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data
inferred← citeshttps://doi.org/10.1007/s11224-017-0962-7openalex-snapshot
Pressure effect on electron localization in solid lithium
inferred← citeshttps://doi.org/10.1007/s11224-020-01502-2openalex-snapshot
Theoretical study of the complexes of light-gated corannulene tweezers with fullerene
inferred← citeshttps://doi.org/10.1007/s11224-026-02732-6openalex-snapshot
Local spin of atoms in molecules: relation to electron localization and delocalization
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00907-4openalex-snapshot
Electron Density Analysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00003-7openalex-snapshot
Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques
inferred← citeshttps://doi.org/10.1016/b978-0-12-817586-6.00007-4openalex-snapshot
From gas phase to condensed phases: The mutable behavior of the Br2-water interaction
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00021-0openalex-snapshot
Energy Decomposition Analysis of the Chemical Bond: Scope and Limitation
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00029-5openalex-snapshot
The Conceptual and Mathematical Foundations of the MC-QTAIM
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00069-6openalex-snapshot
Electron Localization-Delocalization Matrices (LDMs)
inferred← citeshttps://doi.org/10.1016/b978-0-32-390257-1.00024-3openalex-snapshot
Experimental quantum chemistry and chemical reactivity
inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00001-3openalex-snapshot
Recent advances on halogen bonds within the quantum theory of atoms-in-molecules
inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00016-5openalex-snapshot
Structural and bond evolutions during a chemical reaction
inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00017-7openalex-snapshot
The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems
inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00021-9openalex-snapshot
Introduction to QTAIM and beyond
inferred← citeshttps://doi.org/10.1016/bs.adomc.2026.07.001openalex-snapshot
Revealing the reactivity of organometallic compounds through noncovalent interactions analysis
inferred← citeshttps://doi.org/10.1016/j.ccr.2017.04.009openalex-snapshot
Topological analysis of the metal-metal bond: A tutorial review
inferred← citeshttps://doi.org/10.1016/j.ccr.2020.213401openalex-snapshot
A theoretical perspective of the agostic effect in early transition metal compounds
inferred← citeshttps://doi.org/10.1016/j.chemphys.2022.111474openalex-snapshot
Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory
inferred← citeshttps://doi.org/10.1016/j.chphi.2025.100924openalex-snapshot
DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters
inferred← citeshttps://doi.org/10.1016/j.chroma.2017.08.083openalex-snapshot
Anthracenyl polar embedded stationary phases with enhanced aromatic selectivity. Part II: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.09.009openalex-snapshot
A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.08.009openalex-snapshot
Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.09.004openalex-snapshot
Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.09.012openalex-snapshot
An energy partition method based on localized molecular orbitals
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.09.024openalex-snapshot
Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.09.028openalex-snapshot
Six questions on topology in theoretical chemistry
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.005openalex-snapshot
Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.04.018openalex-snapshot
IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.11.018openalex-snapshot
Molecules as networks: A localization-delocalization matrices approach
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115399openalex-snapshot
Exploration of charge-assisted hydrogen bonds and weak intermolecular interaction networks in 1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium hydrogen (2-methacrylamidophenyl)arsonate: Insights from crystallographic, PIXEL energy, and QTAIM analyses
inferred← citeshttps://doi.org/10.1016/j.cpc.2008.07.018openalex-snapshot
Critic: a new program for the topological analysis of solid-state electron densities
inferred← citeshttps://doi.org/10.1016/j.cpc.2013.10.026openalex-snapshot
Critic2: A program for real-space analysis of quantum chemical interactions in solids
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.02.043openalex-snapshot
Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The X1Σg+ and b3Σu+ states of H2
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.02.029openalex-snapshot
Electron–electron interactions between ELF basins
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.06.006openalex-snapshot
On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.12.048openalex-snapshot
Interacting quantum atoms (IQA) energy partition: The employing exact response CCSD density to benchmark density matrix functional approximations
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.136650openalex-snapshot
The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2025.113180openalex-snapshot
Synthesis, characterization, and anticancer activity of acylthiourea-ruthenium(II) p-cymene complexes
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124068openalex-snapshot
Aqueous microsolvation of bivalent Cu, Zn and Cd. Quantum chemical topology analyses of cooperativity, anticooperativity and covalency
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128764openalex-snapshot
Crystallographic and computational insights into charge-assisted N/C–H···Br− hydrogen bonding in 2-Amino-1-alkylpyridinium bromide salts
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128701openalex-snapshot
Evaluation of charge assisted hydrogen bonds in L-(S)-lysinium L-(S)-mandelate dihydrate and L-(S)-alanine L-(S)-mandelic acid complexes: Inputs from Hirshfeld surface, PIXEL energy and QTAIM analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139644openalex-snapshot
Evaluation of charge-assisted hydrogen bonds and weak intermolecular interaction in trimethoprim 2-aminobenzoate: A combined crystallographic and theoretical approach
inferred← citeshttps://doi.org/10.1016/j.nxmate.2026.103590openalex-snapshot
Elucidating the nonlinear optical and spectroscopic properties of Cr(CO)3(borazanaphthalene) complex: A C-PCM study
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102326openalex-snapshot
Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene
inferred← citeshttps://doi.org/10.1016/j.tet.2015.08.050openalex-snapshot
Synthesis of SF5-substituted isoxazolidines using 1,3-dipolar cycloaddition reactions of nitrones with pentafluorosulfanyl acrylic esters and amides
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00297openalex-snapshot
The Analysis of Electron Densities: From Basics to Emergent Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00722openalex-snapshot
Chemical Bonding and Bonding Models of Main-Group Compounds
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03870openalex-snapshot
Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01269openalex-snapshot
Enhanced Hydrogen Bonds of the (H2O)n (n = 4–8) Clusters Confined in Uranyl Peroxide Cluster Na20(UO2)20(O2)30
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c03671openalex-snapshot
Follow-Up Study of Trans-C to Cis-C Thermally or Photochemically Induced Isomerization of Terpyridine Adducts of Cycloruthenated 2-Aryl-2′-pyridine Compounds
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c05354openalex-snapshot
Structural Snapshots on Stepwise Anionic Oxoborane Formation: Access to an Acyclic BO Ketone Analogue and Its Metathesis Chemistry with CO2 and CS2
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c00855openalex-snapshot
Pressure-Induced Enhanced Covalency Difference in the Coordination of Am(III)/Eu(III) with an Unsymmetric Phenanthroline Extractant
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c02636openalex-snapshot
Ionic, Directional, and Collective Interaction Regimes in Doped B12 Clusters: An IQA Perspective
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b03166openalex-snapshot
Topological Analysis of Ag–Ag and Ag–N Interactions in Silver Amidinate Precursor Complexes of Silver Nanoparticles
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00642openalex-snapshot
Anatomy of Base Pairing in DNA by Interacting Quantum Atoms
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01372openalex-snapshot
QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00263openalex-snapshot
A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00930openalex-snapshot
Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01003openalex-snapshot
Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00139openalex-snapshot
Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01119openalex-snapshot
Quantum Chemical Topology as a Theory of Open Quantum Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00181openalex-snapshot
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges
inferred← citeshttps://doi.org/10.1021/acs.joc.5c00744openalex-snapshot
Chalcogen Bonding with Telluronium Cations: toward Selective Population of Tellurium σ-Holes by Lewis Bases
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c04171openalex-snapshot
Feynman Force Analysis of Chemical Processes in Terms of Topological Atomic Contributions
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11474openalex-snapshot
Bonding and Aromaticity in Electron-Rich Boron and Aluminum Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c00671openalex-snapshot
Zintl Lewis Superacids: Al(Ge9L3)3(L = H, CH3, CHO, CN)
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c00830openalex-snapshot
Evaluation of Electron Density Shifts in Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01412openalex-snapshot
Role of Charge Transfer in Halogen Bonding
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03814openalex-snapshot
Electronegativity Equilibration
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c07432openalex-snapshot
Applications of the Spectral Theory of Chemical Bonding to Simple Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b00070openalex-snapshot
An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M 2 (CO) 8 ] n Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10714openalex-snapshot
Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12556openalex-snapshot
Electron-Pair Distribution in Chemical Bond Formation
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b02157openalex-snapshot
On the Unusual Synclinal Conformations of Hexafluorobutadiene and Structurally Similar Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b05357openalex-snapshot
Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10113openalex-snapshot
Bond Order Densities in Real Space
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10254openalex-snapshot
Substituent Effect on Conformational Preferences in Ground and Excited States of Selected Schiff Bases: An Insight from Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c05283openalex-snapshot
Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b00899openalex-snapshot
Understanding the Reorientational Dynamics of Solid-State MBH4 (M = Li–Cs)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07695openalex-snapshot
Impact of Functional Group Methylation on the Disaggregation Trend of Asphaltene: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.organomet.0c00253openalex-snapshot
Making Base-Assisted C–H Bond Activation by Cp*Co(III) Effective: A Noncovalent Interaction-Inclusive Theoretical Insight and Experimental Validation
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