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Long‐range correction for density functional theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Quantisierung als Eigenwertproblem
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Regional self‐interaction correction of density functional theory
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Reaction energetics on long‐range corrected density functional theory: Diels–Alder reactions
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Long‐range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies
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Intramolecular charge‐transfer excitation energies from range‐separated hybrid functionals using the Yukawa potential
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Comparison of Pseudospectral and Spectral Approximation
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An examination of density functional theories on isomerization energy calculations of organic molecules
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The exchange-correlation energy of a metallic surface
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Methods of Molecular Quantum Mechanics
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
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Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
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On degeneracy, near-degeneracy and density functional theory
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Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals
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Note on Exchange Phenomena in the Thomas Atom
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Challenges for Density Functional Theory
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Theoretical Investigations on the Photoinduced Phase Transition Mechanism of Tetrathiafulvalene-p-chloranil
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Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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Range-Separated Exchange Functionals with Slater-Type Functions
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Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
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Modified Regional Self-Interaction Correction Method Based on the Pseudospectral Method†
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Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems
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Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation
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Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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A long-range correction scheme for generalized-gradient-approximation exchange functionals
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A density functional study of van der Waals interactions
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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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A long-range-corrected time-dependent density functional theory
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Short-range exchange and correlation energy density functionals: Beyond the local-density approximation
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Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method
inferredcites →https://doi.org/10.1063/1.2011396openalex-snapshot
A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer
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Semiempirical hybrid density functional with perturbative second-order correlation
inferredcites →https://doi.org/10.1063/1.2186995openalex-snapshot
Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory
inferredcites →https://doi.org/10.1063/1.2244560openalex-snapshot
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2426335openalex-snapshot
Long-range corrected time-dependent density functional study on fluorescence of 4,4′-dimethylaminobenzonitrile
inferredcites →https://doi.org/10.1063/1.2721532openalex-snapshot
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
inferredcites →https://doi.org/10.1063/1.2741248openalex-snapshot
Development of exchange-correlation functionals with minimal many-electron self-interaction error
inferredcites →https://doi.org/10.1063/1.2747243openalex-snapshot
Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions
inferredcites →https://doi.org/10.1063/1.2790017openalex-snapshot
An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)
inferredcites →https://doi.org/10.1063/1.2834918openalex-snapshot
Systematic optimization of long-range corrected hybrid density functionals
inferredcites →https://doi.org/10.1063/1.2961035openalex-snapshot
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
inferredcites →https://doi.org/10.1063/1.2978171openalex-snapshot
Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory
inferredcites →https://doi.org/10.1063/1.3022743openalex-snapshot
Methods of Molecular Quantum Mechanics
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Development and assessment of a short-range meta-GGA functional
inferredcites →https://doi.org/10.1063/1.3244209openalex-snapshot
Long-range corrected double-hybrid density functionals
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Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
inferredcites →https://doi.org/10.1063/1.3332707openalex-snapshot
Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems
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Implementation and assessment of a simple nonlocal van der Waals density functional
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Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
inferredcites →https://doi.org/10.1063/1.3491272openalex-snapshot
On Koopmans’ theorem in density functional theory
inferredcites →https://doi.org/10.1063/1.3521275openalex-snapshot
Nonlocal van der Waals density functional: The simpler the better
inferredcites →https://doi.org/10.1063/1.3626551openalex-snapshot
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
inferredcites →https://doi.org/10.1063/1.3676261openalex-snapshot
A theoretical investigation on photocatalytic oxidation on the TiO2 surface
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.468443openalex-snapshot
The determination of hyperpolarizabilities using density functional theory with nonlocal functionals
inferredcites →https://doi.org/10.1063/1.475007openalex-snapshot
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
inferredcites →https://doi.org/10.1063/1.476928openalex-snapshot
Generalized gradient approximation to the angle- and system-averaged exchange hole
inferredcites →https://doi.org/10.1063/1.477711openalex-snapshot
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
inferredcites →https://doi.org/10.1063/1.479012openalex-snapshot
A new one-parameter progressive Colle–Salvetti-type correlation functional
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Density functional theory for comprehensive orbital energy calculations
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Van der Waals interactions studied by density functional theory
inferredcites →https://doi.org/10.1103/physreva.57.2556openalex-snapshot
Density-functional-theory response-property calculations with accurate exchange-correlation potentials
inferredcites →https://doi.org/10.1103/physreva.70.062505openalex-snapshot
Long-range–short-range separation of the electron-electron interaction in density-functional theory
inferredcites →https://doi.org/10.1103/physreva.72.012510openalex-snapshot
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
inferredcites →https://doi.org/10.1103/physrevb.18.7165openalex-snapshot
Proof that ∂ E ∂ n i = ε in density-functional theory
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Density-functional theory of the band gap
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Dispersionless Density Functional Theory
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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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van der Waals Interactions in Density-Functional Theory
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Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
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Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.91.146401openalex-snapshot
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle–Particle Random Phase Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00239openalex-snapshot
Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00959openalex-snapshot
Absolutely Localized Projection-Based Embedding for Excited States
inferred← citeshttps://doi.org/10.1021/acs.joc.0c00326openalex-snapshot
Synthesis and Synthetic Application of Chloro- and Bromofuroxans
inferred← citeshttps://doi.org/10.1021/acs.joc.0c01170openalex-snapshot
Selective Synthesis of Some Aminosugars via Catalytic Aminohydroxylation of Protected 2,3-Unsaturated d -Gluco- and d -Galacto-2-hexenopyranosides
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c03085openalex-snapshot
Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05044openalex-snapshot
General Design Rules for Bimetallic Platinum(II) Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c05740openalex-snapshot
Charge-Separation and Charge-Recombination Rate Constants in a Donor–Acceptor Buckybowl-Based Supramolecular Complex: Multistate and Solvent Effects
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c06723openalex-snapshot
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01463openalex-snapshot
Excited-State Properties of Some Thermally Activated Delayed Fluorescence Emitters: Quest for an Accurate and Reliable Computational Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02117openalex-snapshot
Irradiation of Plutonium Tributyl Phosphate Complexes by Ionizing Alpha Particles: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c05486openalex-snapshot
Understanding Photophysical Properties of Molecules Relevant in Organic Semiconductor Laser Diodes from Electron Localization Function-Tuned and Solvent-Tuned Range-Separated Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c07218openalex-snapshot
Importance of Charge Balance for the Embedding of Zwitterionic Solutes in the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b11458openalex-snapshot
Evaluation of Range-Corrected Density Functionals for the Simulation of Pyridinium-Containing Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02047openalex-snapshot
COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04502openalex-snapshot
Electronically Excited States of Borylenes
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b03811openalex-snapshot
Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05601openalex-snapshot
Electrostatics-Assisted Building-Up Procedure for Capturing Energy Minima of Metal Clusters: Test Case of Agn Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b09287openalex-snapshot
Structural Evolution and Stability Trend of Small-Sized Gold Clusters Aun (n = 20–30)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b08042openalex-snapshot
Polyfulvenes: Polymers with “Handles” That Enable Extensive Electronic Structure Tuning
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b10837openalex-snapshot
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b11343openalex-snapshot
Calculation of Charge-Transfer Electronic Coupling with Nonempirically Tuned Range-Separated Density Functional
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c00278openalex-snapshot
Vibrationally Mediated Stabilization of Electrons in Nonpolar Matter
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c02146openalex-snapshot
Rapid Prediction of Ultraviolet–Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c02921openalex-snapshot
Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00726openalex-snapshot
Singlet Fission as the Gateway to Triplet Generation in Heavy Atom-Free Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c03193openalex-snapshot
Computing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT)
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c00086openalex-snapshot
Simplified Tuning of Long-Range Corrected Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c01207openalex-snapshot
Conformers of the α-Pinene···Water Complex and Their Atmospheric Impacts: Insights from Rotational Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.langmuir.6c00447openalex-snapshot
Mechanistic Insights into Label-Free SERS Discrimination of Structurally Similar Small-Molecule Biomarkers: A DFT Study of 4-HBA and 4-HPAA on Au Clusters
inferred← citeshttps://doi.org/10.1021/acs.macromol.2c02523openalex-snapshot
Red-Fluorescing Paramagnetic Conjugated Polymer Nanoparticles─Triphenyl Methyl Radicals as Monomers in C–C Cross-Coupling Dispersion Polymerization
inferred← citeshttps://doi.org/10.1021/acs.orglett.0c00062openalex-snapshot
Modular Synthesis of Carbon-Substituted Furoxans via Radical Addition Pathway. Useful Tool for Transformation of Aliphatic Carboxylic Acids Based on “Build-and-Scrap” Strategy
inferred← citeshttps://doi.org/10.1021/acs.orglett.8b02427openalex-snapshot
2,6-Bis(trifluoromethyl)phenylboronic Esters as Protective Groups for Diols: A Protection/Deprotection Protocol for Use under Mild Conditions
inferred← citeshttps://doi.org/10.1021/acsomega.3c10501openalex-snapshot
Optoelectronic Properties of Nitrogen-Doped Hexagonal Graphene Quantum Dots: A First-Principles Study
inferred← citeshttps://doi.org/10.1021/ct4009975openalex-snapshot
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct5004912openalex-snapshot
Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals
inferred← citeshttps://doi.org/10.1038/s41598-017-01668-6openalex-snapshot
New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
inferred← citeshttps://doi.org/10.1038/s41598-020-74646-0openalex-snapshot
Fenton reaction mechanism generating no OH radicals in Nafion membrane decomposition
inferred← citeshttps://doi.org/10.1038/s41598-021-04513-zopenalex-snapshot
Computational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin
inferred← citeshttps://doi.org/10.1038/s41598-022-23370-yopenalex-snapshot
Singlet fission initiating triplet generations of BODIPY derivatives through $$\pi $$-stacking: a theoretical study
inferred← citeshttps://doi.org/10.1038/s41598-023-50860-4openalex-snapshot
Singlet fission initiating organic photosensitizations
inferred← citeshttps://doi.org/10.1038/s42004-025-01556-5openalex-snapshot
Bridging electron and nuclear motions in chemical reactions through electrostatic forces from reactive orbitals
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Rational design of D–A 1 –D–A 2 conjugated polymers with superior spectral coverage
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Assessment of DFT methods for studying acid gas capture by ionic liquids
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An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
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Supramolecular host–guest complexation of Lash's calix[4]azulene with tetraalkylammonium halides and tetrafluoroborate salts: binding and DFT computational studies
inferred← citeshttps://doi.org/10.1039/c6cc04886bopenalex-snapshot
Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals
inferred← citeshttps://doi.org/10.1039/c6cp02648fopenalex-snapshot
First principles optimally tuned range-separated density functional theory for prediction of phosphorus–hydrogen spin–spin coupling constants
inferred← citeshttps://doi.org/10.1039/c6cp06869copenalex-snapshot
Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain
inferred← citeshttps://doi.org/10.1039/c6ra02732fopenalex-snapshot
Expanding the (cross-)hyperconjugation of 1,4-disilacyclohexa-2,5-dienes to larger monomers and oligomers: a computational investigation
inferred← citeshttps://doi.org/10.1039/c7cp00704copenalex-snapshot
Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited states
inferred← citeshttps://doi.org/10.1039/c7cp02450aopenalex-snapshot
Novel structural phases and the electrical properties of Si 3 B under high pressure
inferred← citeshttps://doi.org/10.1039/c7cp03975aopenalex-snapshot
Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label
inferred← citeshttps://doi.org/10.1039/c8cp00461gopenalex-snapshot
Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams
inferred← citeshttps://doi.org/10.1039/c8cp04299copenalex-snapshot
Theoretical investigations on hydrogen peroxide decomposition in aquo
inferred← citeshttps://doi.org/10.1039/c8fd00201kopenalex-snapshot
Symmetry breaking charge transfer as a means to study electron transfer with no driving force
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Vibrational spectra and chemical imaging of cyclo[18]carbon by tip enhanced Raman spectroscopy
inferred← citeshttps://doi.org/10.1039/c9cp03980eopenalex-snapshot
On principal features of organic electrolyte molecules in lithium ion battery performance
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Singlet fission relevant energetics from optimally tuned range-separated hybrids
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The complex between molecular oxygen and an organic molecule: modeling optical transitions to the intermolecular charge-transfer state
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Reply to the ‘Comment on “Theoretical investigations on hydrogen peroxide decomposition in aquo”’ by W. H. Koppenol, Phys. Chem. Chem. Phys. , 2021, 23 , DOI: 10.1039/D1CP03545B
inferred← citeshttps://doi.org/10.1039/d1cp04070gopenalex-snapshot
Theoretical study of the stability, structure, and optical spectra of small silver clusters and their formation using density functional theory
inferred← citeshttps://doi.org/10.1039/d1cp05816aopenalex-snapshot
Water–oxidation mechanism of cobalt phosphate co-catalyst in artificial photosynthesis: a theoretical study
inferred← citeshttps://doi.org/10.1039/d1ra02172aopenalex-snapshot
Gold nanoclusters as prospective carriers and detectors of pramipexole
inferred← citeshttps://doi.org/10.1039/d3sc06440aopenalex-snapshot
DELFI: a computer oracle for recommending density functionals for excited states calculations
inferred← citeshttps://doi.org/10.1039/d5cp01959aopenalex-snapshot
Tracking electron motion driving the Suzuki–Miyaura cross-coupling reaction
inferred← citeshttps://doi.org/10.1063/1.4866996openalex-snapshot
Self-interaction corrections in density functional theory
inferred← citeshttps://doi.org/10.1063/1.4964765openalex-snapshot
Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method
inferred← citeshttps://doi.org/10.1063/1.5111944openalex-snapshot
Roles of silver nanoclusters in surface-enhanced Raman spectroscopy
inferred← citeshttps://doi.org/10.1063/5.0007767openalex-snapshot
Unveiling the role of short-range exact-like exchange in the optimally tuned range-separated hybrids for fluorescence lifetime modeling
inferred← citeshttps://doi.org/10.1063/5.0028060openalex-snapshot
Models and corrections: Range separation for electronic interaction—Lessons from density functional theory
inferred← citeshttps://doi.org/10.1063/5.0047628openalex-snapshot
Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density
inferred← citeshttps://doi.org/10.1063/5.0084072openalex-snapshot
Molecular qubits based on photogenerated spin-correlated radical pairs for quantum sensing
inferred← citeshttps://doi.org/10.1063/5.0133727openalex-snapshot
Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps
inferred← citeshttps://doi.org/10.1063/5.0215339openalex-snapshot
Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls
inferred← citeshttps://doi.org/10.1063/5.0228416openalex-snapshot
Combining real-space and local range separation—The MH24 locally range-separated local hybrid functional
inferred← citeshttps://doi.org/10.1063/5.0231101openalex-snapshot
Comparative study of atomic models of plastic deformation mechanism in ductile inorganic semiconductors: A theoretical discussion
inferred← citeshttps://doi.org/10.1063/5.0232302openalex-snapshot
Excited-state methods for molecular systems: Performance, pitfalls, and practical guidance
inferred← citeshttps://doi.org/10.1063/5.0335574openalex-snapshot
Proton-transfer dictated supramolecular hydrogen bonded architecture in cytosine with substituted carboxylic acid coformers: Experimental and theoretical investigation by density functional approximations, DLPNO-CCSD(T)-F12, and G0W0 calculations
inferred← citeshttps://doi.org/10.1063/5.0347415openalex-snapshot
Local hybrid exchange–correlation with contracted plane wave basis functions
inferred← citeshttps://doi.org/10.1080/07391102.2019.1575283openalex-snapshot
Exploration of interaction mechanism of tyrosol as a potent anti-inflammatory agent
inferred← citeshttps://doi.org/10.1103/physrevmaterials.2.073803openalex-snapshot
Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
inferred← citeshttps://doi.org/10.1103/revmodphys.90.035003openalex-snapshot
Delocalized excitons in natural light-harvesting complexes
inferred← citeshttps://doi.org/10.1111/cote.12600openalex-snapshot
Comparison of semi‐empirical and density functional approaches for the colour and constitution of anthraquinone dyes using X ‐ray structure
inferred← citeshttps://doi.org/10.1126/science.aav2865openalex-snapshot
Eliminating nonradiative decay in Cu(I) emitters: >99% quantum efficiency and microsecond lifetime
inferred← citeshttps://doi.org/10.1140/epjd/s10053-024-00911-wopenalex-snapshot
Investigation of structural, IR spectral, thermodynamics and excitation property alterations in (AlN)12 cluster under external electric fields
inferred← citeshttps://doi.org/10.1155/2016/3520698openalex-snapshot
Optical Properties of DMA-π-DCV Derivatives: A Theoretical Inspection under the DFT Microscope
inferred← citeshttps://doi.org/10.11606/d.43.2021.tde-24092021-163310openalex-snapshot
Modelos moleculares para fotocélulas orgânicas baseadas em hidrocarbonetos poli-aromáticos
inferred← citeshttps://doi.org/10.1360/ssc-2026-0155openalex-snapshot
Recent developments of multistate density functional theory
inferred← citeshttps://doi.org/10.22201/ceiich.24485691e.2022.29.69725openalex-snapshot
Computational nanochemistry study of the alisporivir and cyclosporin antimicrobial peptides through conceptual DFT-based computational peptidology and pharmacokinetics
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-5m7jbopenalex-snapshot
Locally Range-Separated Local Hybrid Functionals – The Next Level on the Hybrid Functional Ladder
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-c4r6popenalex-snapshot
Recent Developments in Noncovalent Interaction Methods
inferred← citeshttps://doi.org/10.26434/chemrxiv.13272443openalex-snapshot
Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory
inferred← citeshttps://doi.org/10.26434/chemrxiv.7699952openalex-snapshot
Tautomeric Equilibrium Revisited: proton-tautomerism in solvent and the fundamentals of molecular stability prediction.
inferred← citeshttps://doi.org/10.3389/fphar.2022.1044248openalex-snapshot
Anticholinesterase activity of Areca Catechu: In Vitro and in silico green synthesis approach in search for therapeutic agents against Alzheimer’s disease
inferred← citeshttps://doi.org/10.3390/md20020097openalex-snapshot
Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs
inferred← citeshttps://doi.org/10.3390/molecules27196548openalex-snapshot
In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes
inferred← citeshttps://doi.org/10.3390/molecules28186708openalex-snapshot
Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT
inferred← citeshttps://doi.org/10.3390/molecules29071580openalex-snapshot
Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study
inferred← citeshttps://doi.org/10.3390/ph15050509openalex-snapshot
Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET
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Structure-dependent thermochromism of PAZO thin films: theory and experiment
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Importance of local exact exchange potential in hybrid functionals for accurate excited states
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Computational Chemistry Study of Natural Apocarotenoids and Their Synthetic Glycopeptide Conjugates as Therapeutic Drugs
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Formation and Characterization of Reduced Metal Complexes in the Gas Phase
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Shedding X-rays on molecules through the lenses of relativistic electronic structure theory
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