On the public citation graph
A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
0 signed · 376 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.540030413openalex-snapshot
Improved SCF convergence acceleration
inferredcites →https://doi.org/10.1002/qua.560330204openalex-snapshot
Three‐dimensional numerical integration for electronic structure calculations
inferredcites →https://doi.org/10.1002/qua.560382450openalex-snapshot
Reliable isotropic and anisotropic dipolar dispersion energies, evaluated using constrained dipole oscillator strength techniques, with application to interactions involving H2, N2, and the rare gases
inferredcites →https://doi.org/10.1002/qua.560450403openalex-snapshot
Dipole, quadrupole, octupole, and dipole–octupole polarizabilities at real and imaginary frequencies for H, HE, and H 2 and the dispersion‐energy coefficients for interactions between them
inferredcites →https://doi.org/10.1007/978-1-4899-2486-5openalex-snapshot
Local Density Theory of Polarizability
inferredcites →https://doi.org/10.1016/0009-2614(80)80396-4openalex-snapshot
Convergence acceleration of iterative sequences. the case of scf iteration
inferredcites →https://doi.org/10.1016/0009-2614(93)89131-zopenalex-snapshot
The determination of hyperpolarisabilities using density functional theory
inferredcites →https://doi.org/10.1016/0009-2614(94)01027-7openalex-snapshot
Can (semi)local density functional theory account for the London dispersion forces?
inferredcites →https://doi.org/10.1016/0009-2614(94)01402-hopenalex-snapshot
A density-functional study of van der Waals forces: rare gas diatomics
inferredcites →https://doi.org/10.1016/0009-2614(95)00076-gopenalex-snapshot
Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods
inferredcites →https://doi.org/10.1016/0021-9991(92)90277-6openalex-snapshot
Numerical integration for polyatomic systems
inferredcites →https://doi.org/10.1016/0092-640x(81)90004-8openalex-snapshot
Roothaan-Hartree-Fock-Slater atomic wave functions
inferredcites →https://doi.org/10.1016/0301-0104(73)80059-xopenalex-snapshot
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
inferredcites →https://doi.org/10.1016/0301-0104(82)85033-7openalex-snapshot
Dipole oscillator strength distributions, sums, and dispersion energy coefficients for CO and CO2
inferredcites →https://doi.org/10.1016/0301-0104(82)87030-4openalex-snapshot
Dynamic polarizability of many-electron systems within a time-dependent density-functional theory
inferredcites →https://doi.org/10.1016/0301-0104(94)00309-2openalex-snapshot
Reliable isotropic and anisotropic dipole properties, and dipolar dispersion energy coefficients, for CO evaluated using constrained dipole oscillator strength techniques
inferredcites →https://doi.org/10.1016/0301-0104(94)87028-4openalex-snapshot
Dispersion of polarizability anisotropy of H2, O2, N2O, CO2, NH3, C2H6, and cyclo-C3H6 and evaluation of isotropic and anisotropic dispersion-interaction energy coefficients
inferredcites →https://doi.org/10.1016/s0065-3276(08)60600-0openalex-snapshot
Time-Dependent Density-Functional Theory
inferredcites →https://doi.org/10.1016/s0092-640x(74)80028-8openalex-snapshot
Refractive indices, Verdet constants, and Polarizabilities of the inert gases
inferredcites →https://doi.org/10.1021/j100061a008openalex-snapshot
Density functional theory predictions of polarizabilities and first- and second-order hyperpolarizabilities for molecular systems
inferredcites →https://doi.org/10.1021/j100066a011openalex-snapshot
Density Functional Study of the Structures and Nonlinear Optical Properties of Urea
inferredcites →https://doi.org/10.1063/1.1676384openalex-snapshot
Comparisons of Dispersion Force Bounding Methods with Applications to Anisotropic Interactions
inferredcites →https://doi.org/10.1063/1.431821openalex-snapshot
Measurement of the dispersion in polarizability anisotropies
inferredcites →https://doi.org/10.1063/1.444598openalex-snapshot
Density functional theory of nonlinear optical response
inferredcites →https://doi.org/10.1063/1.445591openalex-snapshot
Time-dependent coupled Hartree–Fock calculations of multipole polarizabilities and dispersion interactions in van der Waals dimers consisting of He, H2, Ne, and N2
inferredcites →https://doi.org/10.1063/1.446637openalex-snapshot
Variation-perturbation theory within a time-dependent Kohn–Sham formalism: An application to the determination of multipole polarizabilities, spectral sums, and dispersion coefficients
inferredcites →https://doi.org/10.1063/1.454530openalex-snapshot
Correlated van der Waals coefficients for dimers consisting of He, Ne, H2, and N2
inferredcites →https://doi.org/10.1063/1.456317openalex-snapshot
Correlated van der Waals coefficients. II. Dimers consisting of CO, HF, H2O, and NH3
inferredcites →https://doi.org/10.1063/1.463012openalex-snapshot
Ab initio dispersion coefficients for interactions involving rare-gas atoms
inferredcites →https://doi.org/10.1063/1.463767openalex-snapshot
Many-body perturbation theory of frequency-dependent polarizabilities and van der Waals coefficients: Application to H2O–H2O and Ar–NH3
inferredcites →https://doi.org/10.1063/1.464979openalex-snapshot
Comparison of local-density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities
inferredcites →https://doi.org/10.1063/1.468443openalex-snapshot
The determination of hyperpolarizabilities using density functional theory with nonlocal functionals
inferredcites →https://doi.org/10.1080/00268977700100991openalex-snapshot
Dispersion energy constantsC6(A, B), dipole oscillator strength sums and refractivities for Li, N, O, H2, N2, O2, NH3, H2O, NO and N2O
inferredcites →https://doi.org/10.1080/00268977900101121openalex-snapshot
Finite-field calculations of molecular polarizabilities using field-induced polarization functions: second- and third-order perturbation correlation corrections to the coupled Hartree-Fock polarizability of H2O
inferredcites →https://doi.org/10.1080/00268978000103781openalex-snapshot
Pseudo-spectral dipole oscillator strength distributions for the normal alkanes through octane and the evaluation of some related dipole-dipole and triple-dipole dispersion interaction energy coefficients
inferredcites →https://doi.org/10.1080/00268978500103191openalex-snapshot
Pseudo-spectral dipole oscillator strengths and dipole-dipole and triple-dipole dispersion energy coefficients for HF, HCl, HBr, He, Ne, Ar, Kr and Xe
inferredcites →https://doi.org/10.1080/00268979300102451openalex-snapshot
Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N2, CO, Cl2, HCl and HBr
inferredcites →https://doi.org/10.1098/rspa.1966.0244openalex-snapshot
The polarization of laser light scattered by gases
inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
Self-Consistent Equations Including Exchange and Correlation Effects
inferredcites →https://doi.org/10.1103/physrev.73.360openalex-snapshot
The Influence of Retardation on the London-van der Waals Forces
inferredcites →https://doi.org/10.1103/physreva.21.12openalex-snapshot
Linear-response theory within the density-functional formalism: Application to atomic polarizabilities
inferredcites →https://doi.org/10.1103/physreva.21.1561openalex-snapshot
Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
inferredcites →https://doi.org/10.1103/physreva.29.625openalex-snapshot
Time-dependent local-density theory of dielectric effects in small molecules
inferredcites →https://doi.org/10.1103/physreva.35.2440openalex-snapshot
Nonlinear response of closed-shell atoms in the density-functional formalism
inferredcites →https://doi.org/10.1103/physrevb.13.4274openalex-snapshot
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
inferredcites →https://doi.org/10.1103/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
inferredcites →https://doi.org/10.1103/physrevlett.45.566openalex-snapshot
Ground State of the Electron Gas by a Stochastic Method
inferredcites →https://doi.org/10.1103/physrevlett.52.997openalex-snapshot
Density-Functional Theory for Time-Dependent Systems
inferredcites →https://doi.org/10.1103/physrevlett.55.2850openalex-snapshot
Local density-functional theory of frequency-dependent linear response
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:7<1393::aid-qua21>3.0.co;2-4openalex-snapshot
Spin-multiplet energies from time-dependent density functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<265::aid-qua6>3.0.co;2-topenalex-snapshot
Exact exchange kernel for time-dependent density-functional theory
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:1<55::aid-qua6>3.0.co;2-kopenalex-snapshot
Time-dependent local-density approximation in real time: Application to conjugated molecules
inferred← citeshttps://doi.org/10.1002/1096-987x(200012)21:16<1511::aid-jcc8>3.0.co;2-copenalex-snapshot
Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory
inferred← citeshttps://doi.org/10.1002/9780470930779.ch15openalex-snapshot
Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles
inferred← citeshttps://doi.org/10.1002/9783527664658.ch16openalex-snapshot
Dispersion Interaction and Chemical Bonding
inferred← citeshttps://doi.org/10.1002/ansa.202300057openalex-snapshot
A Raman spectral marker for the iso‐octyl chain structure of cholesterol
inferred← citeshttps://doi.org/10.1002/chir.20527openalex-snapshot
On the origin of circular dichroism in trigonal dihedral d6 complexes of bidentate ligands containing only σ‐orbitals. A qualitative model based on a density functional theory study of Λ‐[Co(en)3]3+
inferred← citeshttps://doi.org/10.1002/chir.20894openalex-snapshot
A theoretical study on the exciton circular dichroism of propeller‐like metal complexes of bipyridine and tripodal tris(2‐pyridylmethyl)amine derivatives
inferred← citeshttps://doi.org/10.1002/cphc.200400381openalex-snapshot
Dynamic Evolution of Kohn–Sham Electron Density in the Real‐Time Domain with Finite Basis Expansion
inferred← citeshttps://doi.org/10.1002/cphc.200600221openalex-snapshot
A Joint Theoretical–Experimental Investigation of the Faraday Effect in Benzene, Toluene, and p‐Xylene
inferred← citeshttps://doi.org/10.1002/jcc.21233openalex-snapshot
QM/MM calculation of solvent effects on absorption spectra of guanine
inferred← citeshttps://doi.org/10.1002/jcc.21262openalex-snapshot
Modified regional self‐interaction corrected time‐dependent density functional theory for core excited‐state calculations
inferred← citeshttps://doi.org/10.1002/jcc.21443openalex-snapshot
QM/MM study of the absorption spectra of DsRed.M1 chromophores
inferred← citeshttps://doi.org/10.1002/poc.2916openalex-snapshot
Photophysical properties of a series of 4‐aryl substituted 1,4‐dihydropyridines
inferred← citeshttps://doi.org/10.1002/qua.10425openalex-snapshot
Excitation energies of molecules by time‐dependent density functional theory based on effective exact exchange Kohn–Sham potentials
inferred← citeshttps://doi.org/10.1002/qua.10511openalex-snapshot
Vibrational analysis of various isotopomers of L ‐Alanyl‐ L ‐Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra
inferred← citeshttps://doi.org/10.1002/qua.20440openalex-snapshot
Refractive index and third‐order nonlinear susceptibility of C60 in the condensed phase calculated with the discrete solvent reaction field model
inferred← citeshttps://doi.org/10.1002/qua.21044openalex-snapshot
Investigation of Herzberg–Teller Franck–Condon approaches and classical simulations to include effects due to vibronic coupling in circular dichroism spectra: The case of dimethyloxirane continued
inferred← citeshttps://doi.org/10.1002/qua.21092openalex-snapshot
Bibliography of Jaap G. Snijders 1977–2005: List of publications
inferred← citeshttps://doi.org/10.1002/qua.21700openalex-snapshot
Time‐dependent DFT‐PCM investigation of the photophysics of ESIPT‐exhibiting benzazole dyes
inferred← citeshttps://doi.org/10.1002/qua.22065openalex-snapshot
Relativistic adiabatic time‐dependent density functional theory using hybrid functionals and noncollinear spin magnetization
inferred← citeshttps://doi.org/10.1002/qua.23088openalex-snapshot
Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules
inferred← citeshttps://doi.org/10.1002/qua.24624openalex-snapshot
A perspective on the relative merits of time‐dependent and time‐independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin
inferred← citeshttps://doi.org/10.1002/wcms.1452openalex-snapshot
Recent developments in symmetry‐adapted perturbation theory
inferred← citeshttps://doi.org/10.1007/128_2010_72openalex-snapshot
Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules
inferred← citeshttps://doi.org/10.1007/128_2014_611openalex-snapshot
Constricted Variational Density Functional Theory Approach to the Description of Excited States
inferred← citeshttps://doi.org/10.1007/3-540-46778-5_2openalex-snapshot
Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives
inferred← citeshttps://doi.org/10.1007/430_2011_47openalex-snapshot
A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes
inferred← citeshttps://doi.org/10.1007/978-1-4020-5941-4_19openalex-snapshot
The Ligand-Field Paradigm
inferred← citeshttps://doi.org/10.1007/978-1-4020-8184-2_2openalex-snapshot
Single-Reference Methods for Excited States in Molecules and Polymers
inferred← citeshttps://doi.org/10.1007/978-1-4020-8250-4_24openalex-snapshot
Density Functional Theory and Car-Parrinello Molecular Dynamics Methods
inferred← citeshttps://doi.org/10.1007/978-1-4615-4715-0_24openalex-snapshot
Orbital Functionals in Static and Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1007/978-1-4899-0316-7_17openalex-snapshot
Van der Waals Interactions in Density Functional Theory
inferred← citeshttps://doi.org/10.1007/978-94-007-0211-0_17openalex-snapshot
Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_18openalex-snapshot
Functional Nanostructures and Nanocomposites – Numerical Modeling Approach and Experiment
inferred← citeshttps://doi.org/10.1007/b97937openalex-snapshot
Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1007/bfb0016643openalex-snapshot
Density functional theory of time-dependent phenomena
inferred← citeshttps://doi.org/10.1007/s00214-006-0212-3openalex-snapshot
Recent advances in molecular photoionization by density functional theory based approaches
inferred← citeshttps://doi.org/10.1007/s00214-006-0218-xopenalex-snapshot
The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules
inferred← citeshttps://doi.org/10.1007/s00214-007-0356-9openalex-snapshot
Theoretical investigation of excited states of molecules. An application on the nitrogen molecule
inferred← citeshttps://doi.org/10.1007/s00214-007-0391-6openalex-snapshot
trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives
inferred← citeshttps://doi.org/10.1007/s00214-008-0501-0openalex-snapshot
Theoretical study on the two-dimensional second-order nonlinear optical properties: a series of charge-transfer covalently bonded organoimido derived hexamolybdate complexes
inferred← citeshttps://doi.org/10.1007/s00214-015-1780-xopenalex-snapshot
One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems
inferred← citeshttps://doi.org/10.1016/0009-2614(96)00440-xopenalex-snapshot
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
inferred← citeshttps://doi.org/10.1016/0009-2614(96)00858-5openalex-snapshot
Application of time-dependent density functional response theory to Raman scattering
inferred← citeshttps://doi.org/10.1016/b0-08-043748-6/01099-9openalex-snapshot
Time-dependent Density Functional Resonance Theory
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14828-0openalex-snapshot
Density Functional Theories and Coordination Chemistry
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/b978-044451719-7/50080-9openalex-snapshot
Forty years of ab initio calculations on intermolecular forces
inferred← citeshttps://doi.org/10.1016/j.bbamem.2019.183109openalex-snapshot
The orientation of a membrane probe from structural analysis by enhanced Raman scattering
inferred← citeshttps://doi.org/10.1016/j.bpc.2008.07.006openalex-snapshot
A theoretical study of repeating sequence in HRP II: A combination of molecular dynamics simulations and 17O quadrupole coupling tensors
inferred← citeshttps://doi.org/10.1016/j.ccr.2018.02.007openalex-snapshot
Computational studies of the nonlinear optical properties of organometallic complexes
inferred← citeshttps://doi.org/10.1016/j.chemphys.2006.07.015openalex-snapshot
Algebraic-diagrammatic construction propagator approach to molecular response properties
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.02.056openalex-snapshot
14N and 17O electric field gradient tensors in benzamide clusters: Theoretical evidence for cooperative and electronic delocalization effects in N–H⋯O hydrogen bonding
inferred← citeshttps://doi.org/10.1016/j.chemphys.2009.05.006openalex-snapshot
Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.05.020openalex-snapshot
Accurate singlet and triplet excitation energies using the Localized Hartree–Fock Kohn–Sham potential
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.05.021openalex-snapshot
The formulation of a self-consistent constricted variational density functional theory for the description of excited states
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.02.023openalex-snapshot
A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.03.043openalex-snapshot
Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.11.026openalex-snapshot
Analysis of Floquet formulation of time-dependent density-functional theory
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.10.078openalex-snapshot
Ab initio study of nonlinear optical properties of aromatic fused rings
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.01.045openalex-snapshot
Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data
inferred← citeshttps://doi.org/10.1016/j.electacta.2011.05.036openalex-snapshot
Ternary thiophene–X–thiophene semiconductor building blocks (X=fluorene, carbazole, phenothiazine): Modulating electronic properties and electropolymerization ability by tuning the X core
inferred← citeshttps://doi.org/10.1016/j.ica.2006.06.031openalex-snapshot
The photophysics of Ni(II) meso-tetraphenylbenzoporphyrin: A combined theoretical and experimental 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.inoche.2020.108213openalex-snapshot
Photophysical, DFT and molecular docking studies of Sm(III) and Eu(III) complexes of newly synthesized coumarin ligand
inferred← citeshttps://doi.org/10.1016/j.jnoncrysol.2006.02.080openalex-snapshot
Theoretical study on N-succinimidyl oligothiophenes: A novel class of materials for biological applications
inferred← citeshttps://doi.org/10.1016/j.jnoncrysol.2006.02.081openalex-snapshot
The effects of oxygen and boron functionalization on the optical properties of dithienothiophenes
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2014.03.023openalex-snapshot
Regioselective and regiospecific C(naphthyl)–H bond activation: Isolation, characterization, crystal structure and TDDFT study of isomeric cyclopalladates
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130981openalex-snapshot
Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142110openalex-snapshot
Renewable bromide storage with antioxidant properties: Novel tribromide Br3- salt with bis(triphenylphosphine oxide)hydron
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147228openalex-snapshot
A tandem C(naphthyl)–H bond activation and subsequent C(phenyl)–S bond cleavage mediated by RhCl3: Towards ligand modified cyclorhodates
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118891openalex-snapshot
Assessment of the proposed pseudo-potential theoretical model for the static and dynamic Raman scattering intensities: Multivariate statistical approach to quantum-chemistry protocols
inferred← citeshttps://doi.org/10.1016/j.snb.2017.05.015openalex-snapshot
A single chemosensor with combined ionophore/fluorophore moieties acting as a fluorescent “Off-On” Zn 2+ sensor and a colorimetric sensor for Cu 2+ : Experimental, logic gate behavior and TD-DFT calculations
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)00332-3openalex-snapshot
Excitation energies of terthiophene and its dioxide derivative: a first-principles study
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)01796-7openalex-snapshot
Intermolecular dispersion energies from time-dependent density functional theory
inferred← citeshttps://doi.org/10.1016/s0009-2614(96)01455-8openalex-snapshot
Dispersion of the mean dipole polarizability α(ω) and dipole polarizability anisotropy κ(ω) of bromotrifluoromethane CBrF3
inferred← citeshttps://doi.org/10.1016/s0009-2614(97)00978-0openalex-snapshot
The calculation of frequency-dependent polarizabilities using current density functional theory
inferred← citeshttps://doi.org/10.1016/s0010-4655(99)00187-3openalex-snapshot
Implementation of time-dependent density functional response equations
inferred← citeshttps://doi.org/10.1016/s0010-8545(02)00093-0openalex-snapshot
A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes
inferred← citeshttps://doi.org/10.1016/s0010-8545(02)00287-4openalex-snapshot
Double perturbation theory: a powerful tool in computational coordination chemistry
inferred← citeshttps://doi.org/10.1016/s0022-2860(97)00131-2openalex-snapshot
An analysis of dipole polarizabilities using density functional theory: N2, H2, F− and HF
inferred← citeshttps://doi.org/10.1016/s0042-207x(00)00161-5openalex-snapshot
Polarizabilities of atoms and molecules, new insights into an old subject
inferred← citeshttps://doi.org/10.1016/s0143-7208(00)00030-9openalex-snapshot
Calculation of the absorption wavelength of dyes using time-dependent density-functional theory (TD-DFT)
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00496-6openalex-snapshot
Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00246-4openalex-snapshot
Time-dependent density functional theory calculations of molecular static and dynamic polarizabilities, cauchy coefficients and their anisotropies with atomic numerical basis functions
inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00269-0openalex-snapshot
Non-local dielectric functions on the nanoscale: electronic polarization and fluctuations
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00350-9openalex-snapshot
Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results
inferred← citeshttps://doi.org/10.1016/s0166-1280(99)00438-8openalex-snapshot
Adiabatic perturbation theory for Van der Waals coefficients
inferred← citeshttps://doi.org/10.1016/s0166-1280(99)00496-0openalex-snapshot
Theoretical determination of electric properties and Raman intensities of HCl and HF
inferred← citeshttps://doi.org/10.1016/s0375-9601(97)00809-8openalex-snapshot
Variation-perturbation method in time-dependent density-functional theory
inferred← citeshttps://doi.org/10.1016/s1380-7323(05)80020-2openalex-snapshot
Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra
inferred← citeshttps://doi.org/10.1016/s1380-7323(96)80093-8openalex-snapshot
Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals
inferred← citeshttps://doi.org/10.1016/s1380-7323(99)80007-7openalex-snapshot
Polarizability and hyperpolarizability of atoms and ions
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00949openalex-snapshot
Properties and Reactivity of Hydroxides of Group 13 Elements In, Tl, and Nh from Molecular and Periodic DFT Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00177openalex-snapshot
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01416openalex-snapshot
Ab Initio Prediction of Vapor Pressure for Diverse Atomic Layer Deposition Precursors
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00298openalex-snapshot
Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d0 Metal Oxides
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00767openalex-snapshot
Coupled-Cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00333openalex-snapshot
Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00255openalex-snapshot
Multilevel DFT Response Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00321openalex-snapshot
Time-Dependent Coupled Perturbed Hartree–Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00628openalex-snapshot
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
inferred← citeshttps://doi.org/10.1021/acs.joc.4c02464openalex-snapshot
Computational Insights into “Lone Pair–Lone Pair Interaction-Controlled” Isomerization in the Asymmetric Total Syntheses of (+)-3-(Z)-Laureatin and (+)-3-(Z)-Isolaureatin
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c03610openalex-snapshot
Density Functional Response Calculations of Dispersion Coefficients C6 and C9 of Closed- and Open-Shell Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06718openalex-snapshot
The Raman Active Vibrations of Flavone and Quercetin: The Impact of Conformers and Hydrogen Bonding on Fingerprint Modes
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02634openalex-snapshot
Ab Initio Calculations of the Interaction Potential of the N2O–N2O Dimer: Strength of the Intermolecular Interactions and Physical Insights
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02860openalex-snapshot
Cholesterol Conformational Structures in Phospholipid Membranes
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01680openalex-snapshot
Electronic Circular Dichroism of Highly Conjugated π-Systems: Breakdown of the Tamm–Dancoff/Configuration Interaction Singles Approximation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10576openalex-snapshot
Effects of Conformational Variation on Structural Insights from Solution-Phase Surface-Enhanced Raman Spectroscopy
inferred← citeshttps://doi.org/10.1021/cr0307188openalex-snapshot
Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms
inferred← citeshttps://doi.org/10.1021/ct200261aopenalex-snapshot
The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals
inferred← citeshttps://doi.org/10.1021/ct200919eopenalex-snapshot
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
inferred← citeshttps://doi.org/10.1021/ct300891kopenalex-snapshot
Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications
inferred← citeshttps://doi.org/10.1021/ct4000795openalex-snapshot
Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT
inferred← citeshttps://doi.org/10.1021/ct500385aopenalex-snapshot
Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional
inferred← citeshttps://doi.org/10.1021/ct500528zopenalex-snapshot
Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores
inferred← citeshttps://doi.org/10.1021/ct500573fopenalex-snapshot
A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations
inferred← citeshttps://doi.org/10.1021/ct500712wopenalex-snapshot
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/ct800539aopenalex-snapshot
Qualitatively Correct Charge-Transfer Excitation Energies in HeH+ by Time-Dependent Density-Functional Theory Due to Exact Exchange Kohn−Sham Eigenvalue Differences
inferred← citeshttps://doi.org/10.1021/ic020098dopenalex-snapshot
“Stapled” Bis(phthalocyaninato)niobium(IV), Pc2Nb: X-ray Crystal Structure, Chemical and Electrochemical Behavior, and Theoretical Studies. Perspectives for the Use of Pc2Nb (Thin Films) as an “Optically Passive Electrode” in Electrochromic Devices
inferred← citeshttps://doi.org/10.1021/ic034997topenalex-snapshot
On the Origin of the Optical Activity in the d−d Transition Region of Tris-Bidentate Co(III) and Rh(III) Complexes
inferred← citeshttps://doi.org/10.1021/ic050838topenalex-snapshot
Structural, Optical, and Photophysical Properties of Nickel(II) Alkylthioporphyrins: Insights from Experimental and DFT/TDDFT Studies
inferred← citeshttps://doi.org/10.1021/ic061524oopenalex-snapshot
Effects of Benzoannulation and α-Octabutoxy Substitution on the Photophysical Behavior of Nickel Phthalocyanines: A Combined Experimental and DFT/TDDFT Study
inferred← citeshttps://doi.org/10.1021/ic800072kopenalex-snapshot
On the Origin of Circular Dichroism in Trigonal Dihedral Cobalt (III) Complexes of Unsaturated Bidentate Ligands
inferred← citeshttps://doi.org/10.1021/ic800360mopenalex-snapshot
Anionic Roussin’s Red Esters (RREs) syn-/anti-[Fe(µ-SEt)(NO)2]2−: the Critical Role of Thiolate Ligands in Regulating the Transformation of RREs into Dinitrosyl Iron Complexes and the Anionic RREs
inferred← citeshttps://doi.org/10.1021/ic9011586openalex-snapshot
Electronic Structure and Circular Dichroism of Tris(bipyridyl) Metal Complexes within Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ja020554xopenalex-snapshot
Electronic Structure, Chemical Bond, and Optical Spectra of Metal Bis(porphyrin) Complexes: A DFT/TDDFT Study of the Bis(porphyrin)M(IV) (M = Zr, Ce, Th) Series
inferred← citeshttps://doi.org/10.1021/ja0207910openalex-snapshot
Absorption Spectrum and Solvatochromism of the [Ru(4,4‘-COOH-2,2‘-bpy) 2 (NCS) 2 ] Molecular Dye by Time Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ja046308yopenalex-snapshot
Organogermanium Reactive Intermediates. The Direct Detection and Characterization of Transient Germylenes and Digermenes in Solution
inferred← citeshttps://doi.org/10.1021/jp003508xopenalex-snapshot
The Optical Spectra of NiP, NiPz, NiTBP, and NiPc: Electronic Effects ofMeso-tetraaza Substitution and Tetrabenzo Annulation
inferred← citeshttps://doi.org/10.1021/jp0042361openalex-snapshot
Ground and Excited States of Zinc Phthalocyanine Studied by Density Functional Methods
inferred← citeshttps://doi.org/10.1021/jp030999nopenalex-snapshot
Effects of Porphyrin Core Saddling, meso-Phenyl Twisting, and Counterions on the Optical Properties of meso-Tetraphenylporphyrin Diacids: The [H4TPP](X)2 (X = F, Cl, Br, I) Series as a Case Study
inferred← citeshttps://doi.org/10.1021/jp0363500openalex-snapshot
Experimental and Theoretical Studies of the Electronic Spectra of Mixed Framework Phosphates of Zr and Co
inferred← citeshttps://doi.org/10.1021/jp044974fopenalex-snapshot
Theoretical Study of Singlet and Triplet Excitation Energies in Oligothiophenes
inferred← citeshttps://doi.org/10.1021/jp0457444openalex-snapshot
Photophysics of Octabutoxy Phthalocyaninato-Ni(II) in Toluene: Ultrafast Experiments and DFT/TDDFT Studies
inferred← citeshttps://doi.org/10.1021/jp0650634openalex-snapshot
Density Functional Theory Molecular Cluster Study of Copper Interaction with Nitric Oxide Dimer in Cu−ZSM-5 Catalysts
inferred← citeshttps://doi.org/10.1021/jp2037334openalex-snapshot
Understanding Rhodopsin Mutations Linked to the Retinitis pigmentosa Disease: a QM/MM and DFT/MRCI Study
inferred← citeshttps://doi.org/10.1021/jp212292jopenalex-snapshot
Molecular and Vibrational Structure of Tetroxo d0 Metal Complexes in their Excited States. A Study Based on Time-Dependent Density Functional Calculations and Franck–Condon Theory
inferred← citeshttps://doi.org/10.1021/jp403595xopenalex-snapshot
A Continuum Solvent Model of the Multipolar Dispersion Solvation Energy
inferred← citeshttps://doi.org/10.1021/jp5082802openalex-snapshot
Applications of Time-Dependent and Time-Independent Density Functional Theory to Rydberg Transitions
inferred← citeshttps://doi.org/10.1021/jp807571aopenalex-snapshot
Ab Initio Studies of Properties of Small Potassium Clusters
inferred← citeshttps://doi.org/10.1021/jp9047743openalex-snapshot
Excited-State Properties of a Photochromic Spirooxazine: Double Pathways for Both Fluorescence Emission and Camphorquinone-Sensitized Reaction
inferred← citeshttps://doi.org/10.1021/jp906152qopenalex-snapshot
Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation
inferred← citeshttps://doi.org/10.1021/jp9703768openalex-snapshot
A Quantum Chemical View of Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp9813589openalex-snapshot
Intermolecular Interactions in p-Chlorobenzoic Acid Dimers
inferred← citeshttps://doi.org/10.1021/jp991060yopenalex-snapshot
Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10
inferred← citeshttps://doi.org/10.1021/jp993839dopenalex-snapshot
Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems
inferred← citeshttps://doi.org/10.1021/jz500755uopenalex-snapshot
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
inferred← citeshttps://doi.org/10.1021/om200687wopenalex-snapshot
Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes
inferred← citeshttps://doi.org/10.1039/9781788019743-00093openalex-snapshot
Atomic-scale Modelling of Redox-active Organic Molecules and Polymers for Energy Applications
inferred← citeshttps://doi.org/10.1039/b106126gopenalex-snapshot
Tools of the trade in modeling inorganic reactions. From balls and sticks to HOMO's and LUMO'sBased on the presentation given at Dalton Discussion No. 4, 10–13th January 2002, Kloster Banz, Germany.
inferred← citeshttps://doi.org/10.1039/b601997hopenalex-snapshot
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
inferred← citeshttps://doi.org/10.1039/b818051bopenalex-snapshot
Multiscale modeling of emergent materials: biological and soft matter
inferred← citeshttps://doi.org/10.1039/c1cp20719aopenalex-snapshot
Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations
inferred← citeshttps://doi.org/10.1039/c1cp21951kopenalex-snapshot
A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties
inferred← citeshttps://doi.org/10.1039/c3cc47148aopenalex-snapshot
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
inferred← citeshttps://doi.org/10.1039/c4tc02060jopenalex-snapshot
Rapid determination of polarizability exaltation in fullerene-based nanostructures
inferred← citeshttps://doi.org/10.1039/c5cp00104hopenalex-snapshot
Fragmentation mechanisms of cytosine, adenine and guanine ionized bases
inferred← citeshttps://doi.org/10.1039/c8nj01580eopenalex-snapshot
A highly selective fluorescence turn-on chemosensor for Zn 2+ , and its application in live cell imaging, and as a colorimetric sensor for Co 2+ : experimental and TD-DFT calculations
inferred← citeshttps://doi.org/10.1039/d0cp02118kopenalex-snapshot
Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility
inferred← citeshttps://doi.org/10.1039/d1cp01298copenalex-snapshot
Assessment of the performance of DFT functionals in the fulfillment of off-diagonal hypervirial relationships
inferred← citeshttps://doi.org/10.1039/d1cp01333eopenalex-snapshot
Benchmarking London dispersion corrected density functional theory for noncovalent ion–π interactions
inferred← citeshttps://doi.org/10.1039/d3qi01541fopenalex-snapshot
Reactivity variance between stereoisomers of saturated N-heterocyclic carbenes on gold surfaces
inferred← citeshttps://doi.org/10.1063/1.1327260openalex-snapshot
Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region
inferred← citeshttps://doi.org/10.1063/1.1364675openalex-snapshot
The role of exchange and correlation in time-dependent density-functional theory for photoionization
inferred← citeshttps://doi.org/10.1063/1.1388047openalex-snapshot
Exchange energy density of an atom as a functional of the electron density
inferred← citeshttps://doi.org/10.1063/1.1398093openalex-snapshot
Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules
inferred← citeshttps://doi.org/10.1063/1.1420401openalex-snapshot
Calculating molecular electric and magnetic properties from time-dependent density functional response theory
inferred← citeshttps://doi.org/10.1063/1.1436466openalex-snapshot
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
inferred← citeshttps://doi.org/10.1063/1.1453958openalex-snapshot
The asymptotic region of the Kohn–Sham exchange potential in molecules
inferred← citeshttps://doi.org/10.1063/1.1463444openalex-snapshot
Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains
inferred← citeshttps://doi.org/10.1063/1.1476014openalex-snapshot
Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory
inferred← citeshttps://doi.org/10.1063/1.1477925openalex-snapshot
Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules
inferred← citeshttps://doi.org/10.1063/1.1494418openalex-snapshot
Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model
inferred← citeshttps://doi.org/10.1063/1.1510730openalex-snapshot
Calculation of van der Waals coefficients in hydrodynamic approach to time-dependent density functional theory
inferred← citeshttps://doi.org/10.1063/1.1522715openalex-snapshot
Helium dimer dispersion forces and correlation potentials in density functional theory
inferred← citeshttps://doi.org/10.1063/1.1527010openalex-snapshot
A discrete solvent reaction field model within density functional theory
inferred← citeshttps://doi.org/10.1063/1.1529679openalex-snapshot
Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers
inferred← citeshttps://doi.org/10.1063/1.1540109openalex-snapshot
Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
inferred← citeshttps://doi.org/10.1063/1.1568082openalex-snapshot
Polarization propagator calculations of the polarizability tensor at imaginary frequencies and long-range interactions for the noble gases and n-alkanes
inferred← citeshttps://doi.org/10.1063/1.1590643openalex-snapshot
A discrete solvent reaction field model for calculating molecular linear response properties in solution
inferred← citeshttps://doi.org/10.1063/1.1590644openalex-snapshot
Nonlocal dielectric functions on the nanoscale: Screened forces from unscreened potentials
inferred← citeshttps://doi.org/10.1063/1.1604371openalex-snapshot
Density functional calculations, using Slater basis sets, with exact exchange
inferred← citeshttps://doi.org/10.1063/1.1613634openalex-snapshot
Localized-density-matrix implementation of time-dependent density-functional theory
inferred← citeshttps://doi.org/10.1063/1.1625633openalex-snapshot
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems
inferred← citeshttps://doi.org/10.1063/1.1627760openalex-snapshot
A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
inferred← citeshttps://doi.org/10.1063/1.1645790openalex-snapshot
An ab initio study of structural properties and single vacancy defects in Wurtzite AlN
inferred← citeshttps://doi.org/10.1063/1.1647532openalex-snapshot
Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes. I. C60, C59N+, and C48N12: Theory and experiment
inferred← citeshttps://doi.org/10.1063/1.1697372openalex-snapshot
Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale–Kohn functional
inferred← citeshttps://doi.org/10.1063/1.1775782openalex-snapshot
The effects of oxygenation on the optical properties of dimethyl-dithienothiophenes: Comparison between experiments and first-principles calculations
showing the first 200 of 325 · page through all 325
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.