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A Quantum Chemical View of Density Functional Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Transition‐Metal Atoms and Dimers
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Methods of Molecular Quantum Mechanics: An Introduction to Electronic Molecular Structure
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Exact Density Functionals for Ground‐State Energies. I. General Results
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Exact Density Functionals for Ground‐State Energies II. Details and Remarks
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Conditional probability amplitudes in wave mechanics
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Evaluation of the second‐order reduced density matrix for correlated electronic wave functions
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Density functionals for coulomb systems
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Three‐dimensional numerical integration for electronic structure calculations
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An investigation of the performance of a hybrid of Hartree-Fock and density functional theory
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An analysis of nonlocal density functionals in chemical bonding
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The determination of intrinsic reaction coordinates by density functional theory
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Density-Functional Theory and Excitation Energies
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Energy Density Functional Theory of Many-Electron Systems
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Localized orbitals based on the fermi hole
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Approximate calculation of the correlation energy for the closed shells
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Orbital localization in transition metal molecules
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Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations
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Step structure in the atomic Kohn-Sham potential
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Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets
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Kohn—Sham density-functional theory within a finite basis set
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Integral approximations for LCAO-SCF calculations
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OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory
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Auxiliary basis sets to approximate Coulomb potentials
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The Coulomb operator in a Gaussian product basis
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Towards accurate exchange-correlation potentials for molecules
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Evaluation of transition state properties by density functional theory
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Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method
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Quantum theory of atomic structure
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Quantum theory of molecules and solids
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Frontier Orbitals and Organic Chemical Reactions
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The exchange-correlation energy of a metallic surface
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Molecular cluster theory for chemisorption of first row atoms on nickel (100) surfaces
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Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
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Density-functional theory of atoms and molecules
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Reduced Density Matrices in Quantum Chemistry
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Chemical Applications of Density-Functional Theory
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Approximate density functional theory as a practical tool in molecular energetics and dynamics
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Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron Carbonyls
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Electron correlation and density-functional methods
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Potential Energy Surfaces of the Gas-Phase SN2 Reactions X- + CH3X = XCH3 + X- (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab Initio Methods
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Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals
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Orbital Interactions in Chemistry
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Effects of the electron interaction on the energy levels of electrons in metals
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A new computational approach to Slater’s SCF–Xα equation
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Relativistic molecular calculations in the Dirac–Slater model
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Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater method
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Density functional theory and molecular bonding. III. Iron-series dimers
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On first-row diatomic molecules and local density models
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Molecular bonding in Group IIA dimers Be2–Ba2
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On some approximations in applications of Xα theory
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Efficient and accurate expansion methods for molecules in local density models
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Energy differences using an accurate local density functional
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A multicenter numerical integration scheme for polyatomic molecules
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An all-electron numerical method for solving the local density functional for polyatomic molecules
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Analysis of nondynamical correlation in the metal–ligand bond. Pauli repulsion and orbital localization in MnO−4
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The influence of self-consistency on nonlocal density functional calculations
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Optimization of molecular structures by self-consistent and nonlocal density-functional theory
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Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
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Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
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A new mixing of Hartree–Fock and local density-functional theories
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The performance of a family of density functional methods
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Density-functional thermochemistry. III. The role of exact exchange
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Analysis of electron interaction and atomic shell structure in terms of local potentials
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A study of some organic reactions using density functional theory
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Correlation energy density from ab initio first- and second-order density matrices: A benchmark for approximate functionals
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A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
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Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study
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Molecular exchange-correlation Kohn–Sham potential and energy density from ab initio first- and second-order density matrices: Examples for XH (X=Li, B, F)
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Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior
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Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules
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Asymptotic behavior of atomic and molecular wave functions
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Exchange functionals and potentials
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A local exchange-correlation potential for the spin polarized case. i
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Electronic Structure of Solids
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Self-Consistent Equations Including Exchange and Correlation Effects
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A Simplification of the Hartree-Fock Method
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A Variational Approach to the Unipotential Many-Electron Problem
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Optimized effective atomic central potential
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Bonding trends in the group- IV A dimers C 2 - Pb 2
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Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms
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Nonlocal density functionals: Comparison with exact results for finite systems
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Density-functional exchange-energy approximation with correct asymptotic behavior
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One-body potential theory in terms of the phase of wave functions for the ground state of the Be atom
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Analysis of correlation in terms of exact local potentials: Applications to two-electron systems
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Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
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Quantities Ts [n] and Tc [n] in density-functional theory
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Kohn-Sham potentials and wave functions from electron densities
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Construction of exact Kohn-Sham orbitals from a given electron density
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Exchange-correlation potential with correct asymptotic behavior
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From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies
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Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series
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Self-consistent approximation to the Kohn-Sham exchange potential
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Molecular Kohn-Sham exchange-correlation potential from the correlatedab initioelectron density
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Effect of molecular dissociation on the exchange-correlation Kohn-Sham potential
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Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
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Bonding in the first-row diatomic molecules within the local spin-density approximation
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Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
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Exchange and correlation energies in density-functional theory: Bounds from available data
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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Density-functional theory for two noninteracting spinless fermions
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Effective potentials in density-functional theory
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Nonlocal Wigner-like correlation-energy density functional through coordinate scaling
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Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling
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Accurate and simple analytic representation of the electron-gas correlation energy
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First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
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Variational Principle for Many-Fermion Systems
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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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New Theoretical Support for Density-Functional Theory as Commonly Applied
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Density-Functional Theory for Time-Dependent Systems
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Excitation Energies from Time-Dependent Density-Functional Theory
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Some Recent Advances in Density Matrix Theory
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Structure of Fermion Density Matrices
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Time-Dependent Density Functional Response Theory for Molecules
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An introduction to molecular orbitals
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Orbital interaction theory of organic chemistry
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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A Theoretical Study of the Exchange Coupling in Hydroxo‐ and Alkoxo‐Bridged Dinuclear Oxovanadium( IV ) Compounds
inferred← citeshttps://doi.org/10.1002/ejic.200300699openalex-snapshot
Strongly Nucleophilic Rh I Centre in Square‐Planar Complexes with Terdentate (κ 3 ) 2,2′:6′,2′′‐Terpyridine Ligands: Crystallographic, Electrochemical and Density Functional Theoretical Studies
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Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles
inferred← citeshttps://doi.org/10.1002/ejoc.201800572openalex-snapshot
Elucidating the Trends in Reactivity of Aza‐1,3‐Dipolar Cycloadditions
inferred← citeshttps://doi.org/10.1002/jcc.10049openalex-snapshot
Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators
inferred← citeshttps://doi.org/10.1002/jcc.10066openalex-snapshot
Four‐component relativistic Kohn–Sham theory
inferred← citeshttps://doi.org/10.1002/jcc.10380openalex-snapshot
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue
inferred← citeshttps://doi.org/10.1002/jcc.1122openalex-snapshot
Parametrization of the Becke3‐LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
inferred← citeshttps://doi.org/10.1002/jcc.20173openalex-snapshot
Two‐electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions
inferred← citeshttps://doi.org/10.1002/jcc.20480openalex-snapshot
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model
inferred← citeshttps://doi.org/10.1002/jcc.20786openalex-snapshot
PyFrag—Streamlining your reaction path analysis
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Evaluation of exchange‐correlation functionals for time‐dependent density functional theory calculations on metal complexes
inferred← citeshttps://doi.org/10.1002/jcc.24758openalex-snapshot
A multipolar approach to the interatomic covalent interaction energy
inferred← citeshttps://doi.org/10.1002/jcc.24859openalex-snapshot
Optimization and transferability of non‐electrostatic repulsion in the polarizable density embedding model
inferred← citeshttps://doi.org/10.1002/jcc.26507openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.26858openalex-snapshot
Keto‐enol tautomerism from the electron delocalization perspective
inferred← citeshttps://doi.org/10.1002/jcc.27131openalex-snapshot
DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals
inferred← citeshttps://doi.org/10.1002/jccs.200300098openalex-snapshot
Structural Symmetry Study of Some Protonated Dimer Systems
inferred← citeshttps://doi.org/10.1002/jccs.200500062openalex-snapshot
Study of the [Cr(H2O)5NO]2+Complex via Density Functional Theory
inferred← citeshttps://doi.org/10.1002/jccs.200900078openalex-snapshot
Computational Study on the Unconventional Hydrogen‐Bonded F–H···C Systems
inferred← citeshttps://doi.org/10.1002/jccs.201190100openalex-snapshot
Computational Study of the Substitution Effect on the Mechanism for the Aza‐ and Arsa‐Wittig Reactions
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The Coulomb Hole of the Ne Atom
inferred← citeshttps://doi.org/10.1002/poc.625openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pola.23056openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pola.28502openalex-snapshot
Oligo- and poly(fullerene)s for photovoltaic applications: Modeled electronic behaviors and synthesis
inferred← citeshttps://doi.org/10.1002/qua.10010openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.10404openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.10551openalex-snapshot
Adiabatic connection approach to density functional theory of electronic systems
inferred← citeshttps://doi.org/10.1002/qua.20734openalex-snapshot
Density functional theory of the iron–nitrosyl (S = 3/2) complex
inferred← citeshttps://doi.org/10.1002/qua.20813openalex-snapshot
Scaling relations, virial theorem, and energy densities for long‐range and short‐range density functionals
inferred← citeshttps://doi.org/10.1002/qua.20953openalex-snapshot
Acidity predictions in an electron propagator approach
inferred← citeshttps://doi.org/10.1002/qua.21100openalex-snapshot
Correct dissociation limit for the exchange‐correlation energy and potential
inferred← citeshttps://doi.org/10.1002/qua.21244openalex-snapshot
Soft Coulomb hole method applied to molecules
inferred← citeshttps://doi.org/10.1002/qua.21370openalex-snapshot
Computational study of the fluorination effect on nitrogen–boron bond
inferred← citeshttps://doi.org/10.1002/qua.22310openalex-snapshot
Density functional study on electronic structures and reactivity in methyl‐substituted chelates used in organic light‐emitting diodes
inferred← citeshttps://doi.org/10.1002/qua.22419openalex-snapshot
DFT performance for the hole transfer parameters in DNA π stacks
inferred← citeshttps://doi.org/10.1002/qua.22629openalex-snapshot
The quantum divided basins: A new class of quantum subsystems
inferred← citeshttps://doi.org/10.1002/qua.24008openalex-snapshot
Density functional study on electronic structures and reactivity in carbazol‐oxadiazole dyads used in organic light emitting diodes
inferred← citeshttps://doi.org/10.1002/qua.929openalex-snapshot
Structural symmetry study of some bis‐adduct of an acceptor with two donors
inferred← citeshttps://doi.org/10.1002/rcm.1541openalex-snapshot
A computational and experimental study of cation affinity (Na + ) of nucleobases and modified nucleobases by electrospray ionization ion trap mass spectrometry
inferred← citeshttps://doi.org/10.1002/slct.74165openalex-snapshot
Computational Evaluation of Prenylated Pterocarpans as Putative BRD4 Ligands: DFT, Antioxidant Thermochemistry, ADMET, Docking, and Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/vjch.201900089openalex-snapshot
Using calculations of the electronically excited states for investigation of fluorescent sensors: A review
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Radiation-Induced Bioradicals
inferred← citeshttps://doi.org/10.1007/0-306-46891-3_11openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/0-306-48391-2_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/128_2013_522openalex-snapshot
Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory
inferred← citeshttps://doi.org/10.1007/430_2014_147openalex-snapshot
d10-ML2 Complexes: Structure, Bonding, and Catalytic Activity
inferred← citeshttps://doi.org/10.1007/978-1-4615-4211-7_3openalex-snapshot
Cumulant Expansions of Reduced Densities, Reduced Density Matrices, and Green’s Functions
inferred← citeshttps://doi.org/10.1007/978-3-031-51443-2_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-3-031-54994-6_21openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-02976-4_1openalex-snapshot
Introduction and Background Information
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_4openalex-snapshot
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
inferred← citeshttps://doi.org/10.1007/978-3-319-30916-3_7openalex-snapshot
Density Functional Calculations
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Quantum Chemistry as a Research Programme
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Perspective on “Self-consistent equations including exchange and correlation effects”
inferred← citeshttps://doi.org/10.1007/978-90-481-2632-3_9openalex-snapshot
Particles of Biomedical Relevance and Their Interactions: A Classical and Quantum Mechanistic Approach to a Theoretical Description
inferred← citeshttps://doi.org/10.1007/978-90-481-3862-3_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_4openalex-snapshot
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_4-2openalex-snapshot
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
inferred← citeshttps://doi.org/10.1007/978-94-010-0944-7_5openalex-snapshot
AB INITIO THEORY OF POINT DEFECTS IN SiO2
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Modern Computational Approaches to Modeling Polynuclear Transition Metal Complexes
inferred← citeshttps://doi.org/10.1007/978-94-011-4671-5_16openalex-snapshot
Extracting Thermochemical Information from Ab Initio Data
inferred← citeshttps://doi.org/10.1007/978-94-017-0313-0_1openalex-snapshot
Theory of Electron Correlation
inferred← citeshttps://doi.org/10.1007/978-981-287-769-7_4openalex-snapshot
Computational Chemistry of Catalytic Biomass Conversion
inferred← citeshttps://doi.org/10.1007/b95428openalex-snapshot
Density Functional Theory Calculations for Spin Crossover Complexes
inferred← citeshttps://doi.org/10.1007/b97941openalex-snapshot
Recent Developments in Computational Bioinorganic Chemistry
inferred← citeshttps://doi.org/10.1007/s00214-009-0579-zopenalex-snapshot
Computational study of the substitution effect on the mechanism for phospha-Wittig reaction
inferred← citeshttps://doi.org/10.1007/s00214-011-0947-3openalex-snapshot
The geometric, energetic, and electronic properties of charged phosphorus-doped silicon clusters, PSi n +/PSi n − (n = 1–8)
inferred← citeshttps://doi.org/10.1007/s00214-012-1209-8openalex-snapshot
Theoretical study on the structures and electronic properties of oligo(p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups
inferred← citeshttps://doi.org/10.1007/s00214-012-1294-8openalex-snapshot
A DFT and Natural Resonance Theory investigation of the electronic structure of mesoionic compounds
inferred← citeshttps://doi.org/10.1007/s00214-016-2027-1openalex-snapshot
Multi-configuration spin-coupled description of organometallic reactions: a comparative study of the addition of RMBr (M = Mg and Zn) to acetone
inferred← citeshttps://doi.org/10.1007/s00214-018-2354-5openalex-snapshot
Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes
inferred← citeshttps://doi.org/10.1007/s00214-018-2363-4openalex-snapshot
Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method
inferred← citeshttps://doi.org/10.1007/s002140050202openalex-snapshot
Electron correlation effects on the shape of the Kohn-Sham molecular orbital
inferred← citeshttps://doi.org/10.1007/s002490050236openalex-snapshot
Electrostatic models for computing protonation and redox equilibria in proteins
inferred← citeshttps://doi.org/10.1007/s00775-006-0135-4openalex-snapshot
Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena
inferred← citeshttps://doi.org/10.1007/s00775-012-0941-9openalex-snapshot
Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere
inferred← citeshttps://doi.org/10.1007/s00894-005-0046-2openalex-snapshot
Does the donor–acceptor concept work for designing synthetic metals?
inferred← citeshttps://doi.org/10.1007/s00894-010-0709-5openalex-snapshot
Average local ionization energy: A review
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Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
inferred← citeshttps://doi.org/10.1007/s10701-021-00480-7openalex-snapshot
Electron Charge Density: A Clue from Quantum Chemistry for Quantum Foundations
inferred← citeshttps://doi.org/10.1007/s10895-016-1778-3openalex-snapshot
Condensation Product of Phenylalanine and Salicylaldehyde: Fluorescent Sensor for Zn2+
inferred← citeshttps://doi.org/10.1007/s11164-019-03911-3openalex-snapshot
Photophysical properties of a perylene derivative for use as catalyst in ethanol eletrooxidation
inferred← citeshttps://doi.org/10.1007/s11224-007-9280-9openalex-snapshot
The reaction between [RuCl2(PPh3)3] and hydroxyquinoline carboxylic acid
inferred← citeshttps://doi.org/10.1007/s11224-009-9471-7openalex-snapshot
Synthesis and structures of two novel indolo[3,2-b] carbazole derivatives
inferred← citeshttps://doi.org/10.1007/s11224-025-02714-0openalex-snapshot
Advancing the concept of exchange charge density: a theoretical extension in terms of the Fermi hole density and the development of a form within the local density approximation
inferred← citeshttps://doi.org/10.1007/s11426-009-0173-1openalex-snapshot
Halogen versus halide electronic structure
inferred← citeshttps://doi.org/10.1007/s12039-016-1064-6openalex-snapshot
Reactivity of chitosan derivatives and their interaction with guanine: A computational study
inferred← citeshttps://doi.org/10.1007/s12039-017-1266-6openalex-snapshot
On the effect of external perturbation on amino acid salt bridge: a DFT study
inferred← citeshttps://doi.org/10.1016/b0-08-043748-6/01067-7openalex-snapshot
Density Functional Theory
inferred← citeshttps://doi.org/10.1016/b0-08-043748-6/01097-5openalex-snapshot
MO Description of Transition Metal Complexes by DFT and INDO/S
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00901-3openalex-snapshot
Theoretical Toolkits for Inorganic and Bioinorganic Complexes: Their Applications and Insights
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00916-5openalex-snapshot
NMR Spectroscopy in Inorganic Chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00936-0openalex-snapshot
Theoretical Treatment of Ligated Clusters Containing Transition Metals
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00004-9openalex-snapshot
Intermolecular Interaction Energies from Kohn–Sham Random Phase Approximation Correlation Methods
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00047-7openalex-snapshot
Photochemistry of Biological Systems: Excited-State Electronic Structure Calculations and Nonadiabatic Dynamics Simulations with QM/MM Methods
inferred← citeshttps://doi.org/10.1016/b978-012513745-4/50073-1openalex-snapshot
Theoretical approach to the design of organic molecular and polymeric nonlinear optical materials
inferred← citeshttps://doi.org/10.1016/b978-044451719-7/50067-6openalex-snapshot
Progress in the development of exchange-correlation functionals
inferred← citeshttps://doi.org/10.1016/b978-044452227-6/50012-0openalex-snapshot
ELECTRONIC MOTION: DENSITY FUNCTIONAL THEORY (DFT)
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Theory and Practice – Lattice Vibrations and Spectroscopy of Mantle Phases
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Unified construction of Fermi, Pauli and exchange-correlation potentials
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Methods for identifying electronically coherent states via degeneracy and conjugation in organic molecules using DFT studies
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Identification of potential inhibitors against E.coli via novel approaches based on deep learning and quantum mechanics-based atomistic investigations
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Sarin chemisorbent based on cobalt-doped graphene
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Oxo-bridged isomers of aza-trishomocubane sigma (σ) receptor ligands: Synthesis, in vitro binding, and molecular modeling
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Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques
inferred← citeshttps://doi.org/10.1016/j.ccr.2008.10.003openalex-snapshot
The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints
inferred← citeshttps://doi.org/10.1016/j.ccr.2024.215757openalex-snapshot
N-heterocyclic carbenes as bridgehead donors in metal pincer complexes
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Chemical bonds characterization by one-electron potentials, interatomic surfaces and related descriptors
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Electronic and optical properties of functionalized carbon chains with the localized Hartree–Fock and conventional Kohn–Sham methods
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Self-interaction error in density functional theory: a mean-field correction for molecules and large systems
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Free tetra- and hexa-coordinated platinum-cyanide dianions, and : A combined photodetachment photoelectron spectroscopic and theoretical study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.05.021openalex-snapshot
Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.07.046openalex-snapshot
Time-dependent density functional study of the electronic spectra of oligoacenes in the charge states −1, 0, +1, and +2
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.10.023openalex-snapshot
Is size-consistency possible with density functional approximations?
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A fresh look at excitonically coupled chromophores from a Jahn–Teller perspective
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Accurate singlet and triplet excitation energies using the Localized Hartree–Fock Kohn–Sham potential
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How does electron exchange correlation influence reactivity of metallo-β-lactamase L1 against cephalosporin antibiotics
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Understanding the nucleophilicity of para-substituted anilines in methanol: reactivity and computational analyses
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113342openalex-snapshot
First-principles investigation of structural, electronic, thermal, and optical properties of three dimensional mixed-anion LuSeF
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.11.015openalex-snapshot
Pauli potential and Pauli charge from experimental electron density
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.12.016openalex-snapshot
Response of chitosan–nucleobase interaction toward external perturbations: A computational study
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A mean-field self-interaction correction in density functional theory: implementation and validation for molecules
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Koopmans’ theorem and its density-functional-theory analog assessed in evaluation of the red shift of vertical ionization potential upon complexation
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CLB18: A new structural database with unusual carbon–carbon long bonds
inferred← citeshttps://doi.org/10.1016/j.electacta.2017.05.199openalex-snapshot
Reduction potential tuning of first row transition metal MIII/MII (M = Cr, Mn, Fe, Co, Ni) hexadentate complexes for viable aqueous redox flow battery catholytes: A DFT study
inferred← citeshttps://doi.org/10.1016/j.energy.2021.122258openalex-snapshot
A comprehensive understanding of the synergistic effect during co-pyrolysis of polyvinyl chloride (PVC) and coal
inferred← citeshttps://doi.org/10.1016/j.foodchem.2022.133763openalex-snapshot
Olive oil authentication based on quantitative β-carotene Raman spectra detection
inferred← citeshttps://doi.org/10.1016/j.fuel.2017.09.098openalex-snapshot
A DFT method analysis for formation of hydrogen rich gas from acetic acid by steam reforming process
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.127040openalex-snapshot
Revealing the influence of oxygen-containing functional groups on mercury adsorption via density functional theory and multiple linear regression analysis
inferred← citeshttps://doi.org/10.1016/j.ica.2026.123290openalex-snapshot
Chan-Lam based amination reaction in presence of different amine substrates: A computational investigation
inferred← citeshttps://doi.org/10.1016/j.ijms.2004.09.018openalex-snapshot
Theoretical methods that help understanding the structure and reactivity of gas phase ions
inferred← citeshttps://doi.org/10.1016/j.jics.2025.101678openalex-snapshot
A theoretical study of molecular reactivity in medicinal chemistry: Antioxidant properties of isoflavonoid Lupinalbin B in its active forms
inferred← citeshttps://doi.org/10.1016/j.jiec.2025.09.013openalex-snapshot
Hydrazonamide-derived Schiff bases as corrosion inhibitors for XC48 steel in acidic media and potent antioxidants: experimental and theoretical insights
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2006.09.016openalex-snapshot
When being straight bends rules: A rationale for the linear FeNO unit in the low-spin square-pyramidal {FeNO}7 tetracyanonitrosylferrate(2−) anion
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2023.112179openalex-snapshot
Molecular dynamics simulation study of DNA conformation changes caused by the dinuclear platinum(II) complexes with the bisphosphonate group
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2023.112419openalex-snapshot
Structural changes in DNA by binding mitochondrion-targeted monofunctional platinum(II) complexes using molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1016/j.jms.2010.12.004openalex-snapshot
Theoretical study of new acceptor and donor molecules based on polycyclic aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1016/j.joei.2023.101505openalex-snapshot
Co-pyrolysis behavior and synergistic mechanism of sub-bituminous coal and polypropylene: A ReaxFF molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.joei.2024.101717openalex-snapshot
Co-pyrolysis of subbituminous coal and lignin at isothermal and non-isothermal conditions: A ReaxFF molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2005.02.013openalex-snapshot
Activation of C–H, C–C and C–I bonds by Pd and cis-Pd(CO)2I2. Catalyst–substrate adaptation
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2005.07.112openalex-snapshot
Bonding aspects of P-heterocyclic carbene transition metal complexes. A computational assessment
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2006.01.064openalex-snapshot
Understanding the eighteen-electron rule
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2006.03.006openalex-snapshot
Oxidative addition to main group versus transition metals: Insights from the Activation Strain model
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2007.02.048openalex-snapshot
Synthesis, molecular, crystal and electronic structure of [(C6H6)RuCl(1,10-C12H8N2)]Cl
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2009.04.042openalex-snapshot
Isonitrile ligand properties as studied by He I/He II photoelectron spectroscopy
inferred← citeshttps://doi.org/10.1016/j.jtemb.2026.127880openalex-snapshot
Synthesis, structural characterization, biological activity of trace metal complexes with a 2-aminobenzothiazole-derived schiff base: Experimental and docking studies
inferred← citeshttps://doi.org/10.1016/j.mencom.2023.04.024openalex-snapshot
How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles
inferred← citeshttps://doi.org/10.1016/j.molcata.2004.10.010openalex-snapshot
Hydro-dimerization of Pt2Cl2(C2H4)2: model reaction to capture details on catalytic mechanisms
inferred← citeshttps://doi.org/10.1016/j.molstruc.2005.09.017openalex-snapshot
A density functional study of the electronic and geometrical structures of [RuCl2(PPh3)2(HPz)2] isomers and electronic spectrum of cis, cis, cis complex
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.02.001openalex-snapshot
Spectroscopic and theoretical study of 1,2,4-triazole-3-one based salicylaldimine complexes and evaluation of superoxide-scavenging properties
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129827openalex-snapshot
Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network
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