On the public citation graph
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
0 signed · 430 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known work and none has been retracted — and get a dated CiteStamped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/(sici)1096-987x(19970430)18:6<775::aid-jcc4>3.0.co;2-popenalex-snapshot
Molecular energies and properties from density functional theory: Exploring basis set dependence of Kohn?Sham equation using several density functionals
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19980430)19:6<575::aid-jcc1>3.0.co;2-oopenalex-snapshot
Comparative study of BSSE correction methods at DFT and MP2 levels of theory
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19990130)20:2<207::aid-jcc3>3.0.co;2-eopenalex-snapshot
Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199905)20:7<730::aid-jcc8>3.0.co;2-topenalex-snapshot
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries
inferredcites →https://doi.org/10.1002/1521-3838(200207)21:2<173::aid-qsar173>3.0.co;2-bopenalex-snapshot
Applications of Density Functional Theory-Based Methods in Medicinal Chemistry
inferredcites →https://doi.org/10.1002/bip.10224openalex-snapshot
Ab initio quantum mechanical models of peptide helices and their vibrational spectra
inferredcites →https://doi.org/10.1002/chem.200500465openalex-snapshot
Structure and IR Spectrum of Phenylalanyl–Glycyl–Glycine Tripetide in the Gas‐Phase: IR/UV Experiments, Ab Initio Quantum Chemical Calculations, and Molecular Dynamic Simulations
inferredcites →https://doi.org/10.1002/chem.200501269openalex-snapshot
Interaction Energies for the Purine Inhibitor Roscovitine with Cyclin‐Dependent Kinase 2: Correlated Ab Initio Quantum‐Chemical, DFT and Empirical Calculations
inferredcites →https://doi.org/10.1002/jcc.10162openalex-snapshot
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
inferredcites →https://doi.org/10.1002/jcc.540161102openalex-snapshot
Density functional theory and molecular clusters
inferredcites →https://doi.org/10.1002/jcc.540161206openalex-snapshot
Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory
inferredcites →https://doi.org/10.1007/978-1-4615-4715-0_28openalex-snapshot
Construction of An Accurate Self-interaction-corrected Correlation Energy Functional Based on An Electron Gas with A Gap
inferredcites →https://doi.org/10.1016/0009-2614(95)01089-ropenalex-snapshot
A comparison of the accuracy of different functionals
inferredcites →https://doi.org/10.1016/j.theochem.2003.12.045openalex-snapshot
Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies
inferredcites →https://doi.org/10.1016/j.theochem.2005.02.084openalex-snapshot
Ab initio conformational study of vinylogues. 2-Butene, stilbene and their conjugated polyenes
inferredcites →https://doi.org/10.1016/s0009-2614(97)00207-8openalex-snapshot
On the parameterization of the local correlation functional. What is Becke-3-LYP?
inferredcites →https://doi.org/10.1016/s0009-2614(97)00651-9openalex-snapshot
Toward reliable adiabatic connection models free from adjustable parameters
inferredcites →https://doi.org/10.1016/s0009-2614(99)00728-9openalex-snapshot
Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases
inferredcites →https://doi.org/10.1016/s0065-3233(05)72009-xopenalex-snapshot
The Importance of Cooperative Interactions and a Solid‐State Paradigm to Proteins: What Peptide Chemists Can Learn from Molecular Crystals
inferredcites →https://doi.org/10.1016/s0166-1280(01)00703-5openalex-snapshot
How accurately can we calculate molecular CH and CC re distances by DFT methods? Dependence on basis sets and functionals, estimations of experimentally inaccessible re distances and distance-dependent scaling factors for approximations of triple-zeta quality
inferredcites →https://doi.org/10.1016/s0166-1280(02)00038-6openalex-snapshot
Reliability of ab initio (HF, post HF and DFT) methods and basis set dependencies for accurate prediction of equilibrium re distances of CO bond lengths
inferredcites →https://doi.org/10.1021/ct049851dopenalex-snapshot
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
inferredcites →https://doi.org/10.1021/ct049890popenalex-snapshot
Ab Initio and DFT Conformational Studies of Propanal, 2-Butanone, and Analogous Imines and Enamines
inferredcites →https://doi.org/10.1021/ct050007copenalex-snapshot
Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional
inferredcites →https://doi.org/10.1021/ct0502763openalex-snapshot
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
inferredcites →https://doi.org/10.1021/j100096a001openalex-snapshot
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
inferredcites →https://doi.org/10.1021/ja00383a008openalex-snapshot
Micellar dediazoniation: dramatic directive effects on the course of reaction
inferredcites →https://doi.org/10.1021/ja00523a008openalex-snapshot
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
inferredcites →https://doi.org/10.1021/ja00523a009openalex-snapshot
A theoretical study of the structure and charge distribution of some alkynylcarbenium ions
inferredcites →https://doi.org/10.1021/ja048436sopenalex-snapshot
Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs
inferredcites →https://doi.org/10.1021/ja048831iopenalex-snapshot
Comparison of Fully Optimized α- and 310-Helices with Extended β-Strands. An ONIOM Density Functional Theory Study
inferredcites →https://doi.org/10.1021/ja052689jopenalex-snapshot
The Energetic and Structural Effects of Single Amino Acid Substitutions upon Capped α-Helical Peptides Containing 17 Amino Acid Residues. An ONIOM DFT/AM1 Study
inferredcites →https://doi.org/10.1021/ja053839topenalex-snapshot
Enthalpies of Hydrogen-Bonds in α-Helical Peptides. An ONIOM DFT/AM1 Study
inferredcites →https://doi.org/10.1021/jp0008997openalex-snapshot
Ab Initio Calculation of Nonbonded Interactions: Are We There Yet?
inferredcites →https://doi.org/10.1021/jp0109933openalex-snapshot
Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase
inferredcites →https://doi.org/10.1021/jp014002xopenalex-snapshot
What Are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights?
inferredcites →https://doi.org/10.1021/jp026233popenalex-snapshot
Density Functional Study on the Effect of the trans Axial Ligand of B12 Cofactors on the Heterolytic Cleavage of the Co−C Bond
inferredcites →https://doi.org/10.1021/jp035395yopenalex-snapshot
Interpretation of the Time Constants Measured by Kinetic Techniques in Nanostructured Semiconductor Electrodes and Dye-Sensitized Solar Cells
inferredcites →https://doi.org/10.1021/jp037287hopenalex-snapshot
Performance of Density Functionals with Small Split Valence Basis Sets
inferredcites →https://doi.org/10.1021/jp037312jopenalex-snapshot
Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights
inferredcites →https://doi.org/10.1021/jp037651copenalex-snapshot
Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations
inferredcites →https://doi.org/10.1021/jp0377073openalex-snapshot
On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality
inferredcites →https://doi.org/10.1021/jp045141sopenalex-snapshot
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
inferredcites →https://doi.org/10.1021/jp045847mopenalex-snapshot
The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multicoefficient Correlation Methods
inferredcites →https://doi.org/10.1021/jp047404oopenalex-snapshot
Cooperative Hydrogen-Bonding in Models of Antiparallel β-Sheets
inferredcites →https://doi.org/10.1021/jp056890sopenalex-snapshot
How the Stabilization of INK4 Tumor Suppressor 3D Structure Evaluated by Quantum Chemical and Molecular Mechanics Calculations Corresponds Well with Experimental Results: Interplay of Association Enthalpy, Entropy, and Solvation Effects
inferredcites →https://doi.org/10.1021/jp980260ropenalex-snapshot
Ab Initio Geometry Determinations of Proteins. 1. Crambin
inferredcites →https://doi.org/10.1021/ol0610486openalex-snapshot
Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences
inferredcites →https://doi.org/10.1021/om049022aopenalex-snapshot
Binding of Organometallic Ruthenium(II) and Osmium(II) Complexes to an Oligonucleotide: A Combined Mass Spectrometric and Theoretical Study
inferredcites →https://doi.org/10.1039/a904357hopenalex-snapshot
Predicting the binding energies of H-bonded complexes: A comparative DFT study
inferredcites →https://doi.org/10.1063/1.1344891openalex-snapshot
Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
inferredcites →https://doi.org/10.1063/1.1521432openalex-snapshot
Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger–Chen–Iafrate–Savin model
inferredcites →https://doi.org/10.1063/1.1626543openalex-snapshot
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
inferredcites →https://doi.org/10.1063/1.1792071openalex-snapshot
The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets
inferredcites →https://doi.org/10.1063/1.2035587openalex-snapshot
Reaction barrier heights from an exact-exchange-based density-functional correlation model
inferredcites →https://doi.org/10.1063/1.2039080openalex-snapshot
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
inferredcites →https://doi.org/10.1063/1.2126975openalex-snapshot
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.464906openalex-snapshot
The performance of a family of density functional methods
inferredcites →https://doi.org/10.1063/1.470829openalex-snapshot
Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
inferredcites →https://doi.org/10.1063/1.475428openalex-snapshot
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
inferredcites →https://doi.org/10.1063/1.476438openalex-snapshot
Optimized density functionals from the extended G2 test set
inferredcites →https://doi.org/10.1063/1.477267openalex-snapshot
Development and assessment of new exchange-correlation functionals
inferredcites →https://doi.org/10.1063/1.478401openalex-snapshot
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
inferredcites →https://doi.org/10.1063/1.479830openalex-snapshot
Basis set convergence of the interaction energy of hydrogen-bonded complexes
inferredcites →https://doi.org/10.1080/00268970500105201openalex-snapshot
Anharmonic vibrational frequency calculations of 5,6-dihydrouracil and its complex with water: testing improved semiempirical potentials for biological molecules
inferredcites →https://doi.org/10.1098/rstb.2003.1421openalex-snapshot
Quantum chemical studies of protein structure
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.46.618openalex-snapshot
Note on an Approximation Treatment for Many-Electron Systems
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physreva.62.012502openalex-snapshot
Density functionals for the strong-interaction limit
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.45.13244openalex-snapshot
Accurate and simple analytic representation of the electron-gas correlation energy
inferredcites →https://doi.org/10.1103/physrevb.48.4978.2openalex-snapshot
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.84.5070openalex-snapshot
Simulation of All-Order Density-Functional Perturbation Theory, Using the Second Order and the Strong-Correlation Limit
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
inferredcites →https://doi.org/10.1103/revmodphys.23.69openalex-snapshot
New Developments in Molecular Orbital Theory
inferredcites →https://doi.org/10.1107/s0108768106013966openalex-snapshot
Role of strong intramolecular N—H...N hydrogen bonds in determining the conformation of adenosine-receptor antagonists
inferredcites →https://doi.org/10.1126/science.1077710openalex-snapshot
In Pursuit of the "Divine" Functional
inferredcites →https://doi.org/10.1126/science.1078819openalex-snapshot
To Condense or Not to Condense
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
inferredcites →https://doi.org/10.12693/aphyspola.108.119openalex-snapshot
Structure of Free Radical inγ-Irradiated 21-Hydroxyprogesterone (Deoxycorticosterone) Single Crystals. ESR/ENDOR and DFT Studies
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4783469openalex-extracted
Atmospheric Impact and Reactivity Parameters of Halogenated Cycloalkane (N = 4, 5, 6)
inferred← citeshttps://doi.org/10.1002/0470862106.ia639openalex-snapshot
Potential Energy Surfaces for Metal‐Assisted Chemical Reactions
inferred← citeshttps://doi.org/10.1002/9780470399545.ch2openalex-snapshot
Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc0399openalex-snapshot
Potential Energy Surfaces for Metal‐Assisted Chemical Reactions
inferred← citeshttps://doi.org/10.1002/ange.201706764openalex-snapshot
Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens
inferred← citeshttps://doi.org/10.1002/anie.201706764openalex-snapshot
Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens
inferred← citeshttps://doi.org/10.1002/asia.200900624openalex-snapshot
Thermodynamic Stability Versus Kinetic Lability of ZnS4 Core
inferred← citeshttps://doi.org/10.1002/chem.200700602openalex-snapshot
The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations
inferred← citeshttps://doi.org/10.1002/chem.201001262openalex-snapshot
Can Enantioselectivity be Computed in Enthalpic Barrierless Reactions? The Case of Cu I ‐Catalyzed Cyclopropanation of Alkenes
inferred← citeshttps://doi.org/10.1002/chem.201001849openalex-snapshot
Mechanistic Insights into the cis–trans Isomerization of Ruthenium Complexes Relevant to Catalysis of Olefin Metathesis
inferred← citeshttps://doi.org/10.1002/chir.22304openalex-snapshot
Single Enantiomer Versus Racemate: Chiral Distinction in the Proton Pump Inhibitors Omeprazole and Esomeprazole
inferred← citeshttps://doi.org/10.1002/chir.22600openalex-snapshot
Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra
inferred← citeshttps://doi.org/10.1002/chir.23065openalex-snapshot
Configurational analysis by residual dipolar couplings: A critical assessment of diastereomeric differentiabilities
inferred← citeshttps://doi.org/10.1002/cphc.201100705openalex-snapshot
On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions
inferred← citeshttps://doi.org/10.1002/cphc.201701125openalex-snapshot
Shortfall of B3LYP in Reproducing NMR JCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals
inferred← citeshttps://doi.org/10.1002/ejoc.201001677openalex-snapshot
Triazolyl Derivatives for Acidic Release of Alcohols
inferred← citeshttps://doi.org/10.1002/hlca.201200424openalex-snapshot
A Comparison of Density‐Functional Theory and HartreeFock Modeling of Organolithium Equilibria
inferred← citeshttps://doi.org/10.1002/jcc.21091openalex-snapshot
Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids
inferred← citeshttps://doi.org/10.1002/jcc.21094openalex-snapshot
Ab initio calculations on halogen‐bonded complexes and comparison with density functional methods
inferred← citeshttps://doi.org/10.1002/jcc.21304openalex-snapshot
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes
inferred← citeshttps://doi.org/10.1002/jcc.21550openalex-snapshot
Accurate prediction of enthalpies of formation for a large set of organic compounds
inferred← citeshttps://doi.org/10.1002/jcc.21878openalex-snapshot
Density functional study of neutral and anionic AlOn and ScOn with high oxygen content
inferred← citeshttps://doi.org/10.1002/jcc.21984openalex-snapshot
Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n−, (n = 1–4)
inferred← citeshttps://doi.org/10.1002/jcc.23163openalex-snapshot
Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths
inferred← citeshttps://doi.org/10.1002/jcc.23246openalex-snapshot
Parameterization of a reactive force field using a Monte Carlo algorithm
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.24244openalex-snapshot
Hierarchical atom type definitions and extensible all‐atom force fields
inferred← citeshttps://doi.org/10.1002/jcc.24805openalex-snapshot
The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species
inferred← citeshttps://doi.org/10.1002/jcc.25205openalex-snapshot
Accurate lattice energies of organic molecular crystals from periodic turbomole calculations
inferred← citeshttps://doi.org/10.1002/jcc.26807openalex-snapshot
Reliability of computed molecular structures
inferred← citeshttps://doi.org/10.1002/jcc.70187openalex-snapshot
Atomization Energy Calculations in 13‐Atom Alkali Metal Clusters: Is There an Appropriate Exchange‐Correlation Functional?
inferred← citeshttps://doi.org/10.1002/jccs.201400443openalex-snapshot
Theoretical Study of Structures and Spectra of Small Anticancer Drugs: Fluorouracil, Hydroxyurea, and Tirapazamine
inferred← citeshttps://doi.org/10.1002/jms.2977openalex-snapshot
A ‘meta effect’ in the fragmentation reactions of ionised alkyl phenols and alkyl anisoles
inferred← citeshttps://doi.org/10.1002/jps.22294openalex-snapshot
Thermodynamic Characterization of Three Polymorphic Forms of Piracetam
inferred← citeshttps://doi.org/10.1002/poc.1777openalex-snapshot
Substituent effects on the conformational stability of allyl fluorides
inferred← citeshttps://doi.org/10.1002/poc.4502openalex-snapshot
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine
inferred← citeshttps://doi.org/10.1002/qua.22346openalex-snapshot
Ab initio studies of the characteristics of hydrogen bonds involving aromatically bound hydroxyl and amino groups and the effects of aromatic fluorine substitution on these interactions
inferred← citeshttps://doi.org/10.1002/qua.22671openalex-snapshot
Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase
inferred← citeshttps://doi.org/10.1002/qua.23019openalex-snapshot
Spectroscopic properties of mono‐ and bis‐azopyrroles
inferred← citeshttps://doi.org/10.1002/qua.25409openalex-snapshot
Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases
inferred← citeshttps://doi.org/10.1002/qua.25427openalex-snapshot
Density functional evaluation and a feasibility study of intramolecular thione-thiol tautomerization
inferred← citeshttps://doi.org/10.1002/qua.70172openalex-snapshot
Exploring the Therapeutic Potential of Cannabidiol in Cutaneous Squamous Cell Carcinoma: An Integrated Computational and Experimental Study
inferred← citeshttps://doi.org/10.1002/slct.202400658openalex-snapshot
Structural Analysis of Phosphorus and Arsenic Clusters: A Comparative DFT and MP2 Study
inferred← citeshttps://doi.org/10.1002/slct.202505789openalex-snapshot
Feasibility of Group VB Transition Metals Doped Gallium Nitride Nanotubes for Breast Cancer Detection: A DFT Investigation
inferred← citeshttps://doi.org/10.1007/128_2014_555openalex-snapshot
Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
inferred← citeshttps://doi.org/10.1007/978-1-0716-0282-9_14openalex-snapshot
Conformational Searching with Quantum Mechanics
inferred← citeshttps://doi.org/10.1007/978-3-031-51443-2_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_4openalex-snapshot
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
inferred← citeshttps://doi.org/10.1007/978-3-319-30916-3_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_20openalex-snapshot
Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls
inferred← citeshttps://doi.org/10.1007/978-90-481-3034-4_6openalex-snapshot
Theoretical Studies of Polymerisation Reactions
inferred← citeshttps://doi.org/10.1007/978-90-481-3862-3_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_4openalex-snapshot
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_4-2openalex-snapshot
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
inferred← citeshttps://doi.org/10.1007/s00044-016-1689-5openalex-snapshot
In silico studies reveal the mechanisms behind the antioxidant and anti-inflammatory activities of hydroxytyrosol
inferred← citeshttps://doi.org/10.1007/s00214-009-0541-0openalex-snapshot
Density functional methods in the study of oxygen transfer reactions
inferred← citeshttps://doi.org/10.1007/s00214-009-0559-3openalex-snapshot
Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6
inferred← citeshttps://doi.org/10.1007/s00214-009-0675-0openalex-snapshot
Computational methods for analysis of an unsaturated carbocycle: heptafulvene
inferred← citeshttps://doi.org/10.1007/s00214-012-1179-xopenalex-snapshot
Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls
inferred← citeshttps://doi.org/10.1007/s00214-015-1696-5openalex-snapshot
Superhalogen properties of CoO n (n ≥ 3) species revealed by density functional theory
inferred← citeshttps://doi.org/10.1007/s00214-024-03149-2openalex-snapshot
The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study
inferred← citeshttps://doi.org/10.1007/s00894-010-0829-yopenalex-snapshot
Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis
inferred← citeshttps://doi.org/10.1007/s00894-011-1109-1openalex-snapshot
XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability
inferred← citeshttps://doi.org/10.1007/s00894-011-1232-zopenalex-snapshot
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties
inferred← citeshttps://doi.org/10.1007/s00894-013-1795-yopenalex-snapshot
Studies on structures and electron affinities of the simplest alkyl dithio radicals and their anions with gaussian-3 theory and density functional theory
inferred← citeshttps://doi.org/10.1007/s00894-015-2901-0openalex-snapshot
On the properties of Se ⋯N interaction: the analysis of substituent effects by energy decomposition and orbital interaction
inferred← citeshttps://doi.org/10.1007/s00894-016-2909-0openalex-snapshot
COMPASS II: extended coverage for polymer and drug-like molecule databases
inferred← citeshttps://doi.org/10.1007/s00894-017-3247-6openalex-snapshot
Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein
inferred← citeshttps://doi.org/10.1007/s00894-019-3930-xopenalex-snapshot
Benchmark DFT studies on C–CN homolytic cleavage and screening the substitution effect on bond dissociation energy
inferred← citeshttps://doi.org/10.1007/s00894-019-4083-7openalex-snapshot
Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves
inferred← citeshttps://doi.org/10.1007/s00894-024-05969-2openalex-snapshot
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties
inferred← citeshttps://doi.org/10.1007/s10822-016-9964-6openalex-snapshot
Partition coefficients for the SAMPL5 challenge using transfer free energies
inferred← citeshttps://doi.org/10.1007/s11051-025-06403-1openalex-snapshot
Potentiality of gold-doped small tin clusters as lung cancer detectors: a DFT investigation
inferred← citeshttps://doi.org/10.1007/s11082-023-05978-0openalex-snapshot
Spectroscopic, Hartree–Fock and DFT study of the molecular structure and electronic properties of functionalized chitosan and chitosan-graphene oxide for electronic applications
inferred← citeshttps://doi.org/10.1007/s11224-012-0120-1openalex-snapshot
Ca2+- and Mg2+-doped covalent organic frameworks exhibiting high hydrogen and acetylene storage
inferred← citeshttps://doi.org/10.1007/s11224-012-9959-4openalex-snapshot
Derivatives of benzo[b]furan. Part I. Conformational studies of khellinone and visnaginone
inferred← citeshttps://doi.org/10.1007/s12668-025-02091-2openalex-snapshot
Early Detection of Lung Cancer with Pd-doped GaAs Nanocluster: A DFT Study
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12570-3openalex-snapshot
Crystal Polymorphism in Pharmaceutical Science
inferred← citeshttps://doi.org/10.1016/j.apcata.2021.118395openalex-snapshot
Clays catalyzed cascade Prins and Prins-Friedel-Crafts reactions for synthesis of terpenoid-derived polycyclic compounds
inferred← citeshttps://doi.org/10.1016/j.bbabio.2015.05.009openalex-snapshot
Quantifying bond distortions in transient enzyme species by a combination of density functional theory calculations and time-resolved infrared difference spectroscopy. Implications for the mechanism of dephosphorylation of the sarcoplasmic reticulum Ca2+-ATPase (SERCA1a)
inferred← citeshttps://doi.org/10.1016/j.bioorg.2008.08.001openalex-snapshot
Computational study of ligand binding to protein receptors
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108291openalex-snapshot
Carbene reactive metabolite explains the hepatotoxicity of the hot flashes drug fezolinetant: A DFT investigation
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.01.008openalex-snapshot
A comparative density-functional study of the reaction mechanism of the O2-dependent coproporphyrinogen III oxidase
inferred← citeshttps://doi.org/10.1016/j.cattod.2018.03.058openalex-snapshot
Ab initio study of ligand dissociation/exchange and the hydrogen production process of the Co(dmgH)2(py)Cl cobaloxime in the acetonitrile-water solvent
inferred← citeshttps://doi.org/10.1016/j.ccr.2012.04.020openalex-snapshot
Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry
inferred← citeshttps://doi.org/10.1016/j.cej.2022.136965openalex-snapshot
Toward rational design of supported vanadia catalysts of lignin conversion to phenol
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.01.013openalex-snapshot
Can chemometrics be used to guide the selection of suitable DFT functionals?
inferred← citeshttps://doi.org/10.1016/j.chemphys.2012.08.014openalex-snapshot
Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters
inferred← citeshttps://doi.org/10.1016/j.commatsci.2015.12.019openalex-snapshot
First principle calculations on the adsorption of molecular H2 in the largest pore of Co[Fe(CN)5NO] and Ni[Fe(CN)5NO] metal nitroprussides. Effect of the charged cavities on the adsorption and H2-host interactions
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2015.05.002openalex-snapshot
Binding energies of tyrosine kinase inhibitors: Error assessment of computational methods for imatinib and nilotinib binding
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.02.022openalex-snapshot
Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.07.016openalex-snapshot
Formation of heavy adducts in esterification of acrylic acid: A DFT study
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.11.003openalex-snapshot
On constitutional isomers and tautomers of oxadiazolones and their mono- and disulfur analogues (C2H2N2XY; X,Y=S,O)
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.04.009openalex-snapshot
An improved B3LYP method in the calculation of organic thermochemistry and reactivity
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.02.030openalex-snapshot
Assessment of various density functionals for intermolecular N→Sn interactions: The test case of trimethyltin cyanide dimer
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.05.002openalex-snapshot
Theoretical study of protonation of the B12H122− anion and subsequent hydrogen loss from the B12H13−: Effect of the medium
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.10.028openalex-snapshot
Assessment of various density functionals for intermolecular N→Sn interactions: The test case of poly(trimethyltin cyanide)
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114990openalex-snapshot
Dopamine interaction with DNA/RNA aptamers: Molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.115664openalex-snapshot
Benchmarking DFT methods for calculating reorganization energies in charge transport properties of organic semiconductors: A case study of nitro-aniline molecules
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.04.016openalex-snapshot
Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.10.003openalex-snapshot
Activation barriers for methylation of DNA bases by dimethyl sulfate
inferred← citeshttps://doi.org/10.1016/j.dyepig.2024.112426openalex-snapshot
A comparative theoretical study on the structural, spectral, microtopology exploration (ELF, RDG, IRI, TDM), NBO and nonlinear optical properties of Red170 from different solvents and substituents
inferred← citeshttps://doi.org/10.1016/j.electacta.2012.05.155openalex-snapshot
Dye sensitization of polymer/fullerene solar cells incorporating bulky phthalocyanines
inferred← citeshttps://doi.org/10.1016/j.fluid.2018.08.001openalex-snapshot
Unravelling various types of non-covalent interactions of benzyl amine with ethers in n – hexane at 303.15K by ultrasonic and DFT methods
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.133054openalex-snapshot
Evaluating deep eutectic solvents for Indian asphaltene Recovery: Insights from COSMO-RS and DFT analysis
inferred← citeshttps://doi.org/10.1016/j.fusengdes.2014.01.031openalex-snapshot
Theoretical prediction of thermodynamic properties of tritiated beryllium molecules and application to ITER source term
inferred← citeshttps://doi.org/10.1016/j.hybadv.2025.100482openalex-snapshot
Influences of homogenous and heterogenous dopants on structural, electric, and thermodynamic properties of the gallium arsenide (GaAs) nanodot: A DFT study
inferred← citeshttps://doi.org/10.1016/j.ica.2021.120264openalex-snapshot
Crystal structure, spectroscopic, DFT calculations and antimicrobial study of the Cu(II) complex bearing second-generation quinolone ofloxacin and 2,2′-bipyridine
inferred← citeshttps://doi.org/10.1016/j.ijms.2012.07.017openalex-snapshot
Proton mobility and stability of water clusters containing alkali metal ions
inferred← citeshttps://doi.org/10.1016/j.indcrop.2024.118825openalex-snapshot
Cellulose-based materials in the treatment of wastewater containing heavy metal pollution: Recent advances in quantitative adsorption mechanisms
inferred← citeshttps://doi.org/10.1016/j.jacomc.2025.100130openalex-snapshot
Impact of novel transition metals (Os, Ir, Pt, and Au) on C24 and its isoelectronic B12N12 nanocages: A comparative DFT investigation
inferred← citeshttps://doi.org/10.1016/j.jasms.2009.09.023openalex-snapshot
Fragmentation of benzylpyridinium “thermometer” ions and its effect on the accuracy of internal energy calibration
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.12.008openalex-snapshot
Synthesis of Florol via Prins cyclization over heterogeneous catalysts
inferred← citeshttps://doi.org/10.1016/j.jcis.2013.03.067openalex-snapshot
Theoretical study of ammonia oxidation on platinum clusters – Adsorption of intermediate nitrogen dimer molecules
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.107481openalex-snapshot
Molecular knot with nine crossings: Structure and electronic properties from density functional theory computation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109185openalex-snapshot
Structure-based identification of small molecule inhibitors targeting trigger factor and peptidyl prolyl cis/trans isomerase B (PpiB) of Bacillus anthracis Sterne: Towards new therapeutic interventions against anthrax
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2024.155455openalex-snapshot
First-principles thermodynamical modeling of molecular reactions on α-U(001) and α-UH3(001) surfaces and their influence on hydrogen activation
inferred← citeshttps://doi.org/10.1016/j.jpcs.2019.109096openalex-snapshot
Effect of high pressure on the typical 2D hydrogen-bonded crystal azodicarbonamide
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.06.061openalex-snapshot
Aqueous micro-solvation of Li + ions: Thermodynamics and energetic studies of Li + -(H 2 O) n (n = 1–6) structures
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.07.028openalex-snapshot
Infrared spectroscopy and ab initio computation in conformer determination of keto ester and diketo triphenylphosphonium ylides
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.03.030openalex-snapshot
Hydrogen bonding chains and rings structural motifs in new series of N-phthaloyl aminocarboxylic acid derivatives. Solid state microwave synthesis, structural chemistry, computational calculations and antimicrobial activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.10.025openalex-snapshot
Polymorphs of 4-isopropylbenzylidine thiophene-2-carbohydrazide: Crystal growth and density functional theory computations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.05.103openalex-snapshot
Conformational aspects of dibenzo-tetroxecin: A structural, Raman spectroscopic and computational study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.03.053openalex-snapshot
Crystal structure and DFT studies of (E)-1-(4-fluorophenyl)-3-(1H-indol-1-yl)-4-styrylazetidin-2-one
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131542openalex-snapshot
Cu(II) complex based on lemofloxacin and N,N-donor ligand: Synthesis, crystal structure, DFT calculations, and in vitro antimicrobial evaluation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135363openalex-snapshot
Ultrasound assisted synthesis of spirooxindole analogs catalyzed by Fe3O4@PPCA NPs: Experimental, theoretical and in vitro biological studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142239openalex-snapshot
A comparative study of structural, spectral, solvatochromic, and binding properties of 2,4-dinitrophenylhydrazones: An experimental and computational approach
inferred← citeshttps://doi.org/10.1016/j.nxnano.2025.100155openalex-snapshot
Impact of transition metal dopants (V, Nb, and Ta) on armchair and chiral structured gallium nitride (Ga30N30) nanotubes: A comprehensive DFT study
inferred← citeshttps://doi.org/10.1016/j.nxnano.2026.100549openalex-snapshot
A DFT insight into the Ta-doped GaX nanotubes (where X=N and P) to develop a non-invasive breast cancer sensing material
inferred← citeshttps://doi.org/10.1016/j.physe.2017.10.003openalex-snapshot
Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications
inferred← citeshttps://doi.org/10.1016/j.phytochem.2013.07.010openalex-snapshot
Wild daffodils of the section Ganymedes from the Iberian Peninsula as a source of mesembrane alkaloids
inferred← citeshttps://doi.org/10.1016/j.poly.2012.09.046openalex-snapshot
Comparing the impact of different supporting ligands on copper(I)–ethylene interactions
inferred← citeshttps://doi.org/10.1016/j.polymer.2009.06.006openalex-snapshot
A density functional theory study of the mechanisms of scandium-alkoxide initiated coordination–insertion ring-opening polymerization of cyclic esters
inferred← citeshttps://doi.org/10.1016/j.tca.2009.05.011openalex-snapshot
Correlations between MO eigenvectors and enthalpies of formation for simple organic substances
inferred← citeshttps://doi.org/10.1016/j.tet.2010.03.092openalex-snapshot
Synthesis, characterization and DFT calculations of new ethynyl-bridged C60 derivatives
inferred← citeshttps://doi.org/10.1016/j.tet.2010.10.050openalex-snapshot
Synthesis and computational studies of diphenylamine donor-carbazole linker-based donor–acceptor compounds
inferred← citeshttps://doi.org/10.1016/j.tet.2010.11.026openalex-snapshot
Novel triazolyl derivatives for acidic release of amines
inferred← citeshttps://doi.org/10.1016/j.tetasy.2012.05.015openalex-snapshot
Conformational landscape and hydrogen bonding in (S)-(−)-perillyc acid: experimental VCD, IR, Raman, and theoretical DFT studies
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.08.035openalex-snapshot
Electrical field effects on dipole moment, structure and energetic of (H2O) (2 ⩽n⩽ 15) cluster
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.08.039openalex-snapshot
DFT studies on the β-glycosidase catalytic mechanism: The deglycosylation step
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.11.015openalex-snapshot
Comparative semiempirical, ab initio, and density functional theory study on the thermodynamic properties of linear and branched perfluoroalkyl sulfonic acids/sulfonyl fluorides, perfluoroalkyl carboxylic acid/acyl fluorides, and perhydroalkyl sulfonic acids, alkanes, and alcohols
inferred← citeshttps://doi.org/10.1016/j.vibspec.2009.09.003openalex-snapshot
A novel complex of orotic acid (vitamin B13) with nickel, [Ni(HOr)(NH3)2(H2O)2]: Crystal structure, vibrational spectra and density functional study
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00107openalex-snapshot
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00458openalex-snapshot
Theoretical Modeling of 99Tc NMR Chemical Shifts
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00740openalex-snapshot
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01346openalex-snapshot
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00861openalex-snapshot
MechaSuite : An Integrated Software for Chemical Reaction Mechanism Analysis and Microkinetic Modeling
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00083openalex-snapshot
PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00373openalex-snapshot
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01082openalex-snapshot
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00474openalex-snapshot
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00974openalex-snapshot
Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry: II. ATOMIC(hc) Enthalpies of Formation for a Large Set of Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01814openalex-snapshot
Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c04462openalex-snapshot
Deep Learning Coordinate-Free Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c08754openalex-snapshot
Binding of As3+ and As5+ to Fe(III) Oxyhydroxide Clusters and the Influence of Aluminum Substitution: A Molecular Perspective
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00095openalex-snapshot
Potential Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c08050openalex-snapshot
Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b09279openalex-snapshot
Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00163openalex-snapshot
Density Functional Theory and Car–Parrinello Molecular Dynamics Study of the Hydrogen-Producing Mechanism of the Co(dmgBF2)2 and Co(dmgH)2 Cobaloxime Complexes in Acetonitrile–Water Solvent
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b01688openalex-snapshot
Do Material Discontinuities in Silica Affect Vibration Modes?
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b02345openalex-snapshot
First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b09622openalex-snapshot
Reaction Mechanism of the Isomerization of Monoterpene Epoxides with Fe 3+ as Active Catalytic Specie: A Computational Approach
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c03796openalex-snapshot
Guanine Tautomerism in Ionic Complexes with Ag+ Investigated by IRMPD Spectroscopy and Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c08356openalex-snapshot
Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic Systems
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b08178openalex-snapshot
Hydroxyl Radical-Coupled Electron-Transfer Mechanism of Flavin-Dependent Hydroxylases
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c02931openalex-snapshot
Anisotropic Contributions in the Chromatographic Elution Behavior of Fullerenes and Fullertubes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c00465openalex-snapshot
Predicting Properties of Cyclohexene with Electronic Structure Methods through Adaptive Force Matching
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00194openalex-snapshot
Step by Step Strecker Amino Acid Synthesis from Ab Initio Prebiotic Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c02100openalex-snapshot
A Universal Framework for Featurization of Atomistic Systems
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c01954openalex-snapshot
A New Route to the Prebiotic Synthesis of Glycine via Ab Initio-Based Machine Learning Calculations
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.8b00124openalex-snapshot
Theoretical Study of Formation of Secondary Arsenic Minerals: Scorodite and Pharmacosiderite
inferred← citeshttps://doi.org/10.1021/acsomega.0c02964openalex-snapshot
Relationship Investigation between C(sp2)–X and C(sp3)–X Bond Energies Based on Substituted Benzene and Methane
inferred← citeshttps://doi.org/10.1021/acsomega.1c03934openalex-snapshot
Substituent Effects and the Energetics of Noncatalyzed Aryl Halide Aminations: A Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/acsomega.5c13532openalex-snapshot
Effects of Substituents on 9-Fluorenone: Spectroscopic, Hirshfeld, Optical, NLO, IFCT, and CTM Properties
inferred← citeshttps://doi.org/10.1021/ci1003587openalex-snapshot
Theoretical Modeling of Molecular Spectra Parameters of Disubstituted Diacetylenes
inferred← citeshttps://doi.org/10.1021/cm102231bopenalex-snapshot
Application of Molecular Simulation Techniques to the Study of Factors Affecting the Thin-Film Morphology of Small-Molecule Organic Semiconductors
inferred← citeshttps://doi.org/10.1021/cm1022882openalex-snapshot
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
inferred← citeshttps://doi.org/10.1021/cr1000173openalex-snapshot
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
inferred← citeshttps://doi.org/10.1021/cr200148bopenalex-snapshot
Constrained Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct100418nopenalex-snapshot
Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC
inferred← citeshttps://doi.org/10.1021/ct200558jopenalex-snapshot
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals
inferred← citeshttps://doi.org/10.1021/ct300097sopenalex-snapshot
A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules
inferred← citeshttps://doi.org/10.1021/ct300849wopenalex-snapshot
Parametrization and Benchmark of DFTB3 for Organic Molecules
inferred← citeshttps://doi.org/10.1021/ct3010613openalex-snapshot
Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond 31P–1H NMR Indirect Spin–Spin Coupling Constants
inferred← citeshttps://doi.org/10.1021/ct501050sopenalex-snapshot
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
inferred← citeshttps://doi.org/10.1021/ct700027nopenalex-snapshot
Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids
inferred← citeshttps://doi.org/10.1021/ct700043wopenalex-snapshot
Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex
inferred← citeshttps://doi.org/10.1021/ct700248kopenalex-snapshot
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
inferred← citeshttps://doi.org/10.1021/ct800236dopenalex-snapshot
A Multiscale Treatment of Angeli’s Salt Decomposition
inferred← citeshttps://doi.org/10.1021/ct800508vopenalex-snapshot
Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlatedab InitioQuantum Chemical and Empirical Potential Procedures
inferred← citeshttps://doi.org/10.1021/ct900660xopenalex-snapshot
Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions
inferred← citeshttps://doi.org/10.1021/ja071744gopenalex-snapshot
Heterobimetallic Dioxygen Activation: Synthesis and Reactivity of Mixed Cu−Pd and Cu−Pt Bis(μ-oxo) Complexes
inferred← citeshttps://doi.org/10.1021/ja201730yopenalex-snapshot
The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface
inferred← citeshttps://doi.org/10.1021/ja202986sopenalex-snapshot
Tailoring Homochirality at Surfaces: Going Beyond Molecular Handedness
inferred← citeshttps://doi.org/10.1021/ja209424zopenalex-snapshot
Reactivity and Stability of Dinuclear Pd(I) Complexes: Studies on the Active Catalytic Species, Insights into Precatalyst Activation and Deactivation, and Application in Highly Selective Cross-Coupling Reactions
inferred← citeshttps://doi.org/10.1021/ja9005332openalex-snapshot
Consequences of Conformational Preorganization in Sesquiterpene Biosynthesis: Theoretical Studies on the Formation of the Bisabolene, Curcumene, Acoradiene, Zizaene, Cedrene, Duprezianene, and Sesquithuriferol Sesquiterpenes
inferred← citeshttps://doi.org/10.1021/ja901508copenalex-snapshot
A Highly Delocalized Triplet Carbene, 5-Methylhexa-1,2,4-triene-1,3-diyl: Matrix IR Identification, Structure, and Reactions
inferred← citeshttps://doi.org/10.1021/ja9020364openalex-snapshot
Probing Conformers and Adsorption Footprints at the Single-Molecule Level in a Highly Organized Amino Acid Assembly of (S)-Proline on Cu(110)
inferred← citeshttps://doi.org/10.1021/ja910134xopenalex-snapshot
Challenges Posed to Bornyl Diphosphate Synthase: Diverging Reaction Mechanisms in Monoterpenes
inferred← citeshttps://doi.org/10.1021/je100913fopenalex-snapshot
Estimated Adiabatic Ionization Energies for Organic Compounds Using the Gaussian-4 (G4) and W1BD Theoretical Methods
showing the first 200 of 344 · page through all 344
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.