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Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers
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High‐level ab initio methods for calculation of potential energy surfaces of van der Waals complexes
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Interatomic potential for the X1Σ state of Be2, revisited
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Short-Range Characterization of the MeAr (Me=Zn, Cd) Ground-State Potentials from Fluorescence Spectra
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On the bonding of small group 12 clusters
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Valence ab initio calculation of the potential-energy curves for the Ca 2 dimer
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Accurate ab intio determination of binding energies for rare-gas dimers by basis set extrapolation
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Ab initio calculations for the potential curves and spin-orbit coupling of Mg 2
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On the bonding of small group 12 clusters
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Electronic structure and bonding of Be2
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A density-functional study of van der Waals forces: rare gas diatomics
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Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species
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Potential-energy functions of diatomic molecules of the noble gases
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Full configuration interaction calculations on Be2
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An ab initio study of the electronic spectrum of Zn2 including spin–orbit coupling
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Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods
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CCSD(T) calculation of the ground-state potential curves for the Cd-rare gas van der Waals molecules
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CCSD(T) calculation of the ground-state potential curves for the Zn-rare gas van der Waals molecules
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Toward reliable adiabatic connection models free from adjustable parameters
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Spectroscopic characterization of the Zn(4s2)·Ne[ ] and Zn(4s4pπ)·Ne[ ] van der Waals states
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The ground-state spectroscopic constants of Be2 revisited
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Study of diatomic van der Waals complexes in supersonic beams
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The Cd2 and Zn2 van der Waals dimers revisited. Correction for some molecular potential parameters
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Approximate density functional theory as a practical tool in molecular energetics and dynamics
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State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions
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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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Validation of Theoretical Methods for the Structure and Energy of Aluminum Clusters
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On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality
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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
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Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
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Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics
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Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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Bond Dissociation Energies and Radical Stabilization Energies Associated with Model Peptide-Backbone Radicals
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Improved Density Functionals for Water
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Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods
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How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?
inferredcites →https://doi.org/10.1021/jp053905dopenalex-snapshot
Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
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Density Functionals for Inorganometallic and Organometallic Chemistry
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Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions
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Predicting the binding energies of H-bonded complexes: A comparative DFT study
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Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
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How well can new-generation density functional methods describe stacking interactions in biological systems?
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Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
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A critical note on density functional theory studies on rare-gas dimers
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Examination of the correlation energy and second virial coefficients from accurate ab initio calculations of rare-gas dimers
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Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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Design and application of a multicoefficient correlation method for dispersion interactions
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Improved potentials for Ne + Ar, Ne + Kr, and Ne + Xe
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Many-Electron Theory of Atoms and Molecules. V. First-Row Atoms and Their Ions
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Development of density functionals for thermochemical kinetics
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Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimers
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Exchange-hole dipole moment and the dispersion interaction
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Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
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A post-Hartree–Fock model of intermolecular interactions
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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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A density-functional model of the dispersion interaction
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Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
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The molecular constants and potential energy curves of the Ca2 A 1Σ+u–X 1Σ+g system from laser induced fluorescence
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Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
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Density functional calculations of molecular bond energies
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Quadratic configuration interaction. A general technique for determining electron correlation energies
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Spectroscopic characterization of the X 1Σ+ and C 1Π1 states of the ZnKr molecule
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The potential energy curves of the X 1Σg+ ground states of Mg2 and Ca2 using the interacting correlated fragments model
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Rationale for mixing exact exchange with density functional approximations
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Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
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Optimized density functionals from the extended G2 test set
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Development and assessment of new exchange-correlation functionals
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Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange
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Ground state potential energy curves for He2, Ne2, Ar2, He–Ne, He–Ar, and Ne–Ar: A coupled-cluster study
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Application of the Truhlar basis set extrapolation procedure toab initiocalculations on van der Waals complexes
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Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation
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Van der Waals interactions studied by density functional theory
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta
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Electronic Structure of Solids
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
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Application of the generalized-gradient approximation to rare-gas dimers
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Spectroscopic characterization of the ZnNe van der Waals molecule in the X0+(41S0) and D1(41P1) energy states
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van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
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Self-interaction correction to density-functional approximations for many-electron systems
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Accurate and simple analytic representation of the electron-gas correlation energy
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Generalized Gradient Approximation Made Simple
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Absorption spectrum of the Mg2 molecule
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inferred← citeshttps://doi.org/10.1002/jcc.23263openalex-snapshot
Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09
inferred← citeshttps://doi.org/10.1002/jcc.23349openalex-snapshot
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes
inferred← citeshttps://doi.org/10.1002/jcc.23507openalex-snapshot
Halogen bonds with benzene: An assessment of DFT functionals
inferred← citeshttps://doi.org/10.1002/jcc.23578openalex-snapshot
A balanced procedure for the treatment of cluster–ligand interactions on gold phosphine systems in catalysis
inferred← citeshttps://doi.org/10.1002/jcc.24521openalex-snapshot
Benchmarking of density functionals for a soft but accurate prediction and assignment of 1H and 13C NMR chemical shifts in organic and biological molecules
inferred← citeshttps://doi.org/10.1002/jcc.24762openalex-snapshot
How computational methods and relativistic effects influence the study of chemical reactions involving Ru‐NO complexes?
inferred← citeshttps://doi.org/10.1002/jcc.24763openalex-snapshot
Calculations of solid‐state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals
inferred← citeshttps://doi.org/10.1002/jcc.24780openalex-snapshot
Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study
inferred← citeshttps://doi.org/10.1002/jcc.25061openalex-snapshot
On the Existence of HeHe Bond in the Endohedral Fullerene Hе2@C60
inferred← citeshttps://doi.org/10.1002/jcc.25364openalex-snapshot
RAQET: Large‐scale two‐component relativistic quantum chemistry program package
inferred← citeshttps://doi.org/10.1002/jcc.25568openalex-snapshot
Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies
inferred← citeshttps://doi.org/10.1002/jcc.26017openalex-snapshot
Comparative study of density functionals for the description of lithium‐graphite intercalation compounds
inferred← citeshttps://doi.org/10.1002/jcc.26057openalex-snapshot
Prediction of pKas of Late Transition‐Metal Hydrides via a QM/QM Approach
inferred← citeshttps://doi.org/10.1002/jcc.26400openalex-snapshot
Block deformation analysis: Density matrix blocks as intramolecular deformation density
inferred← citeshttps://doi.org/10.1002/jcc.26703openalex-snapshot
An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine
inferred← citeshttps://doi.org/10.1002/jcc.27339openalex-snapshot
Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies
inferred← citeshttps://doi.org/10.1002/jcc.27392openalex-snapshot
Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT ‐related properties
inferred← citeshttps://doi.org/10.1002/jcc.70156openalex-snapshot
A Study on the Aggregation and Dehydration Behavior of Aqueous Boric Acid Solutions Confined in Carbon Nanotubes
inferred← citeshttps://doi.org/10.1002/jcc.70179openalex-snapshot
A DFT ‐Based Protocol for Modeling the Structure and Reactivity of Gold( III ) Complexes
inferred← citeshttps://doi.org/10.1002/jcc.70258openalex-snapshot
Predicting Ti‐49 NMR Chemical Shift With New NMR ‐ DKH Basis Set
inferred← citeshttps://doi.org/10.1002/jccs.201500046openalex-snapshot
A Molecular Orbital Analysis on Helium Dimer and Helium‐Containing Materials
inferred← citeshttps://doi.org/10.1002/jccs.201700253openalex-snapshot
A DFT/TDDFT Investigation of Excited State Dynamical Mechanism of (E)‐1‐((2,2‐Diphenylhydrazono)methyl)naphthalen‐2‐ol
inferred← citeshttps://doi.org/10.1002/jccs.201800136openalex-snapshot
Release of nitric oxide from nitrated fatty acids: Insights from computational chemistry
inferred← citeshttps://doi.org/10.1002/jccs.201800311openalex-snapshot
Theoretical insights into the excited‐state process of 4‐tert‐butyl‐2‐(5‐(5‐tert‐butyl‐2‐methoxyphenyl)thiazolo[5,4‐d]thiazol‐2‐yl)‐phenol
inferred← citeshttps://doi.org/10.1002/jccs.201900053openalex-snapshot
Assessment of substituent effects on the parameters of 35 Cl nuclear quadrupole resonance in para ‐substituted benzene‐sulphenyl chloride via quantum chemical calculations
inferred← citeshttps://doi.org/10.1002/jms.3749openalex-snapshot
Structural Elucidation of β‐Lactam Diastereoisomers through Ion Mobility Mass Spectrometry Studies and Theoretical Calculations
inferred← citeshttps://doi.org/10.1002/jrs.6475openalex-snapshot
Comparative performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2‐methylpyrazine adsorbed on a nanostructured silver electrode
inferred← citeshttps://doi.org/10.1002/mrc.2840openalex-snapshot
Comparison of GIAO and CSGT for calculating 13C and 15N nuclear magnetic resonance chemical shifts of substituent neutral 5‐aminotetrazole and 5‐nitrotetrazole compounds
inferred← citeshttps://doi.org/10.1002/mrc.4809openalex-snapshot
Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies
inferred← citeshttps://doi.org/10.1002/pi.6361openalex-snapshot
Investigation of initiator metal efficiency in the ring‐opening polymerization of lactones: an experimental and computational study
inferred← citeshttps://doi.org/10.1002/poc.3179openalex-snapshot
Density functional theory and time‐dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand
inferred← citeshttps://doi.org/10.1002/poc.3729openalex-snapshot
Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline‐pyrazole isomer QP‐I: A theoretical study
inferred← citeshttps://doi.org/10.1002/poc.4010openalex-snapshot
A theoretical exploration and regulating about the excited state process for 2‐(4‐(diphenylamino)phenyl)‐3‐hydroxy‐4H‐chromen‐4‐one system
inferred← citeshttps://doi.org/10.1002/qua.24379openalex-snapshot
Efficient blue‐emitting Ir(III) complexes with phenyl‐methyl‐benzimidazolyl and picolinate ligands: A DFT and time‐dependent DFT study
inferred← citeshttps://doi.org/10.1002/qua.24580openalex-snapshot
Odd‐hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?
inferred← citeshttps://doi.org/10.1002/qua.24670openalex-snapshot
Assessment of dispersion‐improved exchange‐correlation functionals for the simulation of CO2 binding by alcoholamines
inferred← citeshttps://doi.org/10.1002/qua.24877openalex-snapshot
Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine'sσhole
inferred← citeshttps://doi.org/10.1002/qua.25055openalex-snapshot
QM/MM study of the interaction between zigzag SnC nanotube and small toxic gas molecules
inferred← citeshttps://doi.org/10.1002/qua.25208openalex-snapshot
Comparative QM/MM studies of H2 adsorption on lithium doped single walled armchair and zigzag nanotubes: SiCNT, GeCNT, and SnCNT
inferred← citeshttps://doi.org/10.1002/qua.25223openalex-snapshot
Enhanced quantum size effect in Li and Na clusters via rare gas doping
inferred← citeshttps://doi.org/10.1002/qua.25666openalex-snapshot
Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules
inferred← citeshttps://doi.org/10.1002/qua.25780openalex-snapshot
Why the lowest electronic excitations of rhodamines are overestimated by time‐dependent density functional theory
inferred← citeshttps://doi.org/10.1002/qua.25878openalex-snapshot
Understanding the role of noncovalent interactions on the rate of some Diels‐Alder reactions in different solvents
inferred← citeshttps://doi.org/10.1002/qua.26106openalex-snapshot
Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent
inferred← citeshttps://doi.org/10.1002/qua.26118openalex-snapshot
Mechanism for hydrolysis of double six‐membered ring tetraborate anion
inferred← citeshttps://doi.org/10.1002/qua.26511openalex-snapshot
On the study of influence of molecular arrangements and dipole moment on exciton binding energy in solid state
inferred← citeshttps://doi.org/10.1002/qua.27224openalex-snapshot
A quantum chemical prediction on arc interruption capability of dielectric gases
inferred← citeshttps://doi.org/10.1002/qua.27316openalex-snapshot
Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties
inferred← citeshttps://doi.org/10.1002/qua.27382openalex-snapshot
Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines
inferred← citeshttps://doi.org/10.1002/slct.202301202openalex-snapshot
Theoretical Insights into Excited‐State Stepwise Double Proton Transfer Associated with Solvent Polarity for 2‐bis(benzothia‐zolyl)naphthalene‐Diol Compound
inferred← citeshttps://doi.org/10.1002/slct.202402075openalex-snapshot
Efficient Chromophore Design with PICT Coupled TICT: Computational Studies on Hyperpolarizabilities of Pyridinium Benzimidazolates
inferred← citeshttps://doi.org/10.1002/wcms.1442openalex-snapshot
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
inferred← citeshttps://doi.org/10.1002/wcms.30openalex-snapshot
Density functional theory with London dispersion corrections
inferred← citeshttps://doi.org/10.1007/128_2015_625openalex-snapshot
Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers
inferred← citeshttps://doi.org/10.1007/978-0-387-73715-7_3openalex-snapshot
Quantum Mechanics and First-Principles Molecular Dynamics Selection of Polymer Sensing Materials
inferred← citeshttps://doi.org/10.1007/978-3-319-01529-3_11openalex-snapshot
An Evaluation of Density Functional Theory for CO Adsorption on Pt(111)
inferred← citeshttps://doi.org/10.1007/978-3-319-06379-9_20openalex-snapshot
Levy–Lieb Principle Meets Quantum Monte Carlo
inferred← citeshttps://doi.org/10.1007/978-3-319-48766-3_43openalex-snapshot
Strong Stacking between Organic and Organometallic Molecules as the Key for Material Design
inferred← citeshttps://doi.org/10.1007/978-3-319-74582-4_11openalex-snapshot
A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen
inferred← citeshttps://doi.org/10.1007/978-94-017-9257-8_6openalex-snapshot
Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction with Metal Ions and Small Molecules
inferred← citeshttps://doi.org/10.1007/978-981-16-0432-4_2openalex-snapshot
Computational Methods in Rh-Catalyzed C–H Functionalization
inferred← citeshttps://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
inferred← citeshttps://doi.org/10.1007/s00214-011-0936-6openalex-snapshot
Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods
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/s00214-012-1148-4openalex-snapshot
Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set
inferred← citeshttps://doi.org/10.1007/s00214-012-1281-0openalex-snapshot
Extensive theoretical investigation: influence of the electrostatic environment on the I3 −···I3 − anion–anion interaction
inferred← citeshttps://doi.org/10.1007/s00214-016-1810-3openalex-snapshot
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction
inferred← citeshttps://doi.org/10.1007/s00214-016-2044-0openalex-snapshot
Theoretical investigation on the decomposition reaction mechanisms and kinetics of methyl vinyl ether initialized by OH radical
inferred← citeshttps://doi.org/10.1007/s00214-019-2455-9openalex-snapshot
Electrophilic additions of nitrated fatty acids with biological thiols: comparison with type-2 alkenes
inferred← citeshttps://doi.org/10.1007/s00214-019-2477-3openalex-snapshot
A density functional theory study on the [3 + 2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms
inferred← citeshttps://doi.org/10.1007/s00214-019-2503-5openalex-snapshot
Computational investigation on the reaction of dimethyl ether with nitric dioxide. I. Underlying mechanism and accurate energetics
inferred← citeshttps://doi.org/10.1007/s00214-020-02665-1openalex-snapshot
Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations
inferred← citeshttps://doi.org/10.1007/s00214-020-2556-5openalex-snapshot
Structure and stability of sodium-doped helium snowballs through DFT calculations
inferred← citeshttps://doi.org/10.1007/s00214-021-02862-6openalex-snapshot
Structural design and physicochemical specifications exploring of the new di-cationic ionic liquids (D-ILs) composed of para-xylyl linked N-Methylimidazolium cation and various anions: a full M06–2X computational study
inferred← citeshttps://doi.org/10.1007/s00214-023-03080-yopenalex-snapshot
Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory
inferred← citeshttps://doi.org/10.1007/s00706-019-02531-2openalex-snapshot
A computational study on the [3+2] cycloaddition of para-quinone methides with nitrile imines: a two-stage one-step mechanism
inferred← citeshttps://doi.org/10.1007/s00706-021-02841-4openalex-snapshot
BF3-catalyzed oxa-Diels–Alder reaction of ethyl vinyl sulfide and β-methyl-α-phenylacrolein: a molecular electron density theory study
inferred← citeshttps://doi.org/10.1007/s00706-024-03208-1openalex-snapshot
A molecular electron density theory study on the [3 + 2] cycloaddition reaction of a 2,4-dienone and a nitrone: regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism
inferred← citeshttps://doi.org/10.1007/s00894-011-0956-0openalex-snapshot
Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology
inferred← citeshttps://doi.org/10.1007/s00894-011-0973-zopenalex-snapshot
Microsolvation of aminoethanol: a study using DFT combined with QTAIM
inferred← citeshttps://doi.org/10.1007/s00894-011-1070-zopenalex-snapshot
Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1–3) complexes
inferred← citeshttps://doi.org/10.1007/s00894-012-1486-0openalex-snapshot
Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters
inferred← citeshttps://doi.org/10.1007/s00894-012-1601-2openalex-snapshot
Modeling the activity of glutathione as a hydroxyl radical scavenger considering its neutral non-zwitterionic form
inferred← citeshttps://doi.org/10.1007/s00894-014-2108-9openalex-snapshot
Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex
inferred← citeshttps://doi.org/10.1007/s00894-014-2489-9openalex-snapshot
Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene
inferred← citeshttps://doi.org/10.1007/s00894-015-2786-yopenalex-snapshot
DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid
inferred← citeshttps://doi.org/10.1007/s00894-015-2804-0openalex-snapshot
Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium
inferred← citeshttps://doi.org/10.1007/s00894-016-3151-5openalex-snapshot
TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid
inferred← citeshttps://doi.org/10.1007/s00894-017-3238-7openalex-snapshot
Photodissociation of FONO: an excited state nonadiabatic dynamics study
inferred← citeshttps://doi.org/10.1007/s00894-018-3596-9openalex-snapshot
Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1007/s00894-018-3805-6openalex-snapshot
Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones
inferred← citeshttps://doi.org/10.1007/s00894-021-04797-yopenalex-snapshot
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO
inferred← citeshttps://doi.org/10.1007/s00894-022-05378-3openalex-snapshot
Investigation of G4(MP2)-XK theory for antimony compounds’ thermochemistry
inferred← citeshttps://doi.org/10.1007/s00894-023-05706-1openalex-snapshot
Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues
inferred← citeshttps://doi.org/10.1007/s00894-023-05801-3openalex-snapshot
Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters
inferred← citeshttps://doi.org/10.1007/s00894-025-06294-yopenalex-snapshot
Theoretical study by DFT and TD–DFT of NLO-active push–pull molecules composed of conjugated bridges based on cyclic rings: Titanol, Ferrol, Nickelol and Zinkol
inferred← citeshttps://doi.org/10.1007/s00894-025-06326-7openalex-snapshot
In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push–pull molecules: analysis by DFT, NBO, and TD–DFT
inferred← citeshttps://doi.org/10.1007/s00894-025-06370-3openalex-snapshot
Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li−, Na−, and K− anions: study of static and dynamic NLO parameters by DFT
inferred← citeshttps://doi.org/10.1007/s00894-025-06445-1openalex-snapshot
DFT and TD–DFT study of push–pull molecules with extended conjugated bridges: theoretical insight into organometallic rings for the enhanced Nonlinear Optical (NLO) properties
inferred← citeshttps://doi.org/10.1007/s00894-025-06538-xopenalex-snapshot
Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevance
inferred← citeshttps://doi.org/10.1007/s00894-026-06807-3openalex-snapshot
Pathological Pd-phenanthroline complex under standard DFT protocols
inferred← citeshttps://doi.org/10.1007/s00894-026-06810-8openalex-snapshot
Discovery of ravenelin B from Exserohilum rostratum: structural elucidation of a scarce xanthone via integrated NMR/DFT-GIAO approach and comprehensive excited-state characterization
inferred← citeshttps://doi.org/10.1007/s10450-019-00140-3openalex-snapshot
The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation
inferred← citeshttps://doi.org/10.1007/s10534-020-00235-3openalex-snapshot
New cyclometalated gold (III) complex targeting thioredoxin reductase: exploring as cytotoxic agents and mechanistic insights
inferred← citeshttps://doi.org/10.1007/s10593-021-02962-yopenalex-snapshot
Highly functionalized pyrazolines from symmetric and asymmetric 1,2-disulfonylhydrazines: a combination of experimental and DFT perspectives
inferred← citeshttps://doi.org/10.1007/s10812-020-01036-9openalex-snapshot
Computational Investigation of the 14N NQR Parameters of Borazyne
inferred← citeshttps://doi.org/10.1007/s10853-018-2292-6openalex-snapshot
Interfacial liquid phase-driven removal of copper ions for bioavailable hyperbranched polytriazoles
inferred← citeshttps://doi.org/10.1007/s10870-023-00984-2openalex-snapshot
Dynamic Study of Cyclic-Open Tautomerism in a Warfarin Analog
inferred← citeshttps://doi.org/10.1007/s10870-023-00999-9openalex-snapshot
Warfarin Tautomers in Solution: A Structural, Computational and Thermodynamic Study
inferred← citeshttps://doi.org/10.1007/s10870-024-01020-7openalex-snapshot
7-Dimethylamino-4-Hydroxycoumarin and Derivatives: Enhanced β-Chain Hydrogen-Bonding
inferred← citeshttps://doi.org/10.1007/s10870-025-01040-xopenalex-snapshot
Ring-chain Tautomerism Trends in 3-(4’-alkyl-2’-oxobut-4’-yl)-4-hydroxycoumarins: Substituent Steric Bulk Controls Solution Composition and Equilibrium Thermodynamics of Alkyl Warfarin Analogs; Structural and Computational Analysis
inferred← citeshttps://doi.org/10.1007/s10895-020-02589-wopenalex-snapshot
Spectroscopic Studies of CDPy Molecule in Different Protic and Aprotic Solvents and Investigation of Antioxidant Property
inferred← citeshttps://doi.org/10.1007/s10895-024-03675-zopenalex-snapshot
Inhibition Conversion of Aspirin into Salicylic Acid in Presence of Glycine
inferred← citeshttps://doi.org/10.1007/s11082-023-05132-wopenalex-snapshot
Theoretical investigation of NLO and spectroscopic properties of halogenated aniline
inferred← citeshttps://doi.org/10.1007/s11144-020-01776-xopenalex-snapshot
Three-component coupling reaction of the C60 fullerene, indole and propargyl bromide: a theoretical study
inferred← citeshttps://doi.org/10.1007/s11164-017-3146-6openalex-snapshot
High catalytic activity of Ti-porphyrin for NO reduction by CO: a first-principles study
inferred← citeshttps://doi.org/10.1007/s11182-019-01718-8openalex-snapshot
Nucleation of Sodium in a Plasma Stream with Neon
inferred← citeshttps://doi.org/10.1007/s11224-010-9689-4openalex-snapshot
Hydrogen bonding interactions between N,N-dimethylformamide and cysteine: DFT studies of structures, properties, and topologies
inferred← citeshttps://doi.org/10.1007/s11224-012-0186-9openalex-snapshot
Conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete
inferred← citeshttps://doi.org/10.1007/s11224-014-0463-xopenalex-snapshot
Computational studies of the intermolecular interactions in dimers of the bowl-shaped sumanene molecule
inferred← citeshttps://doi.org/10.1007/s11224-018-1160-yopenalex-snapshot
Functionalized single-walled carbon nanotube for ketamine sensing: DFT and MD studies
inferred← citeshttps://doi.org/10.1007/s11224-018-1259-1openalex-snapshot
Theoretical study on the [4+2] cycloaddition of 1,3-dimethylindole with 2,6-dimethylquinone
inferred← citeshttps://doi.org/10.1007/s11224-020-01526-8openalex-snapshot
DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene
inferred← citeshttps://doi.org/10.1007/s11224-020-01572-2openalex-snapshot
Regio- and stereochemistry in the aza-Diels–Alder reaction of an azoalkene with furan and 2,3-dihydrofuran: a molecular electron density theory study
inferred← citeshttps://doi.org/10.1007/s11224-020-01663-0openalex-snapshot
Efficient approach for exploring the multiple-channel bimolecular interactions of conformationally flexible reagents. Epoxide ring opening reaction
inferred← citeshttps://doi.org/10.1007/s11224-022-01979-zopenalex-snapshot
Probability of reaction pathways of amine with epoxides in the reagent ratio of 1:1 and 1:2
inferred← citeshttps://doi.org/10.1007/s11224-022-02062-3openalex-snapshot
A DFT study on adsorption of diazinon and fenitrothion on nanocages B12N12 and B12P12
inferred← citeshttps://doi.org/10.1007/s11224-023-02201-4openalex-snapshot
A DFT study on the Sc(OTf)3 catalyzed hetero Diels–Alder reaction of N-tosylhydrazones and ortho-quinone methides: energetic aspects, selectivities, and molecular mechanism
inferred← citeshttps://doi.org/10.1007/s11696-020-01359-zopenalex-snapshot
Regio- and stereochemistry in the intramolecular [4 + 2] and intermolecular [3 + 2] cycloaddition reactions in the synthesis of epoxypyrrolo[3,4-g]indazoles: a density functional theory study
inferred← citeshttps://doi.org/10.1007/s11696-021-01683-yopenalex-snapshot
Structural, electronic, and spectroscopic study on 1,5-methanoazocino[4,3-b]indole synthesized by TFB-based route
inferred← citeshttps://doi.org/10.1007/s11696-026-05594-8openalex-snapshot
A brief review of mesoporous silica materials for efficient CO2 capture: synthesis, modifications, and integrated computational molecular modelling approaches
inferred← citeshttps://doi.org/10.1007/s12039-016-1128-7openalex-snapshot
Anti-oxidant activity of 6-gingerol as a hydroxyl radical scavenger by hydrogen atom transfer, radical addition and electron transfer mechanisms
inferred← citeshttps://doi.org/10.1007/s12039-022-02098-2openalex-snapshot
Coupling of pseudoradical centers in the synthesis of oxazine fused-spiroindoline: a two-stage one-step double cyclization
inferred← citeshttps://doi.org/10.1007/s12039-026-02517-8openalex-snapshot
Benchmarking density functionals for calculation of charge transfer excitations in push-pull type organic dyes
inferred← citeshttps://doi.org/10.1007/s13738-021-02369-8openalex-snapshot
Thermodynamic, reactivity and spectroscopic properties of curcumin: solvent effect
inferred← citeshttps://doi.org/10.1007/s40097-020-00340-2openalex-snapshot
Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage
inferred← citeshttps://doi.org/10.1007/s40242-013-3050-6openalex-snapshot
TD-DFT accuracy in determining excited-state structures and fluorescence spectra of firefly emitter
inferred← citeshttps://doi.org/10.1007/s42250-022-00452-yopenalex-snapshot
On the Reactivity of N-Substituted Imidates Towards 1,4-Bisnucleophiles: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1016/b978-0-12-820206-7.00099-8openalex-snapshot
Computational Methods in Organometallic Chemistry
inferred← citeshttps://doi.org/10.1016/bs.arcc.2016.07.001openalex-snapshot
Computational Isotope Geochemistry
inferred← citeshttps://doi.org/10.1016/j.actamat.2016.01.026openalex-snapshot
Contribution of van der Waals forces to the plasticity of magnesium
inferred← citeshttps://doi.org/10.1016/j.actamat.2022.118617openalex-snapshot
Crystal plane-orientation dependent phase evolution from precursor to porous intermediate phase in the vapor phase dealloying of a Co-Zn alloy
inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.145490openalex-snapshot
Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation
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