On the public citation graph
Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost
0 signed · 425 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known work and none has been retracted — and get a dated CiteStamped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/10.1002/3527600043openalex-snapshot
A Chemist's Guide to Density Functional Theory
inferredcites →https://doi.org/10.1002/anie.200502440openalex-snapshot
The Importance of Inter‐ and Intramolecular van der Waals Interactions in Organic Reactions: the Dimerization of Anthracene Revisited
inferredcites →https://doi.org/10.1002/anie.200600448openalex-snapshot
Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory
inferredcites →https://doi.org/10.1002/anie.200700386openalex-snapshot
Relative Energy Computations with Approximate Density Functional Theory—A Caveat!
inferredcites →https://doi.org/10.1002/chem.200400091openalex-snapshot
On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes
inferredcites →https://doi.org/10.1002/chem.200400250openalex-snapshot
Improved Reaction and Activation Energies of [4+2] Cycloadditions, [3,3] Sigmatropic Rearrangements and Electrocyclizations with the Spin‐Component‐Scaled MP2 Method
inferredcites →https://doi.org/10.1002/chin.200733276openalex-snapshot
Relative Energy Computations with Approximate Density Functional Theory — A Caveat!
inferredcites →https://doi.org/10.1002/jcc.10320openalex-snapshot
Improved third‐order Møller–Plesset perturbation theory
inferredcites →https://doi.org/10.1002/jcc.10365openalex-snapshot
Systematic quantum chemical study of DNA‐base tautomers
inferredcites →https://doi.org/10.1002/jcc.20078openalex-snapshot
Accurate description of van der Waals complexes by density functional theory including empirical corrections
inferredcites →https://doi.org/10.1002/jcc.20495openalex-snapshot
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
inferredcites →https://doi.org/10.1002/jcc.20581openalex-snapshot
Electron correlation: The many‐body problem at the heart of chemistry
inferredcites →https://doi.org/10.1002/jcc.20709openalex-snapshot
A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis
inferredcites →https://doi.org/10.1007/0-306-47632-0openalex-snapshot
Quantum-Mechanical Prediction of Thermochemical Data
inferredcites →https://doi.org/10.1007/bf01114537openalex-snapshot
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
inferredcites →https://doi.org/10.1007/s002140050269openalex-snapshot
RI-MP2: first derivatives and global consistency
inferredcites →https://doi.org/10.1016/0009-2614(75)80278-8openalex-snapshot
A simple but reliable method for the prediction of intermolecular potentials
inferredcites →https://doi.org/10.1016/0009-2614(93)89151-7openalex-snapshot
Integral approximations for LCAO-SCF calculations
inferredcites →https://doi.org/10.1016/0301-0104(77)85124-0openalex-snapshot
Intermolecular forces in simple systems
inferredcites →https://doi.org/10.1016/0306-4549(89)90016-9openalex-snapshot
Density-functional theory of atoms and molecules
inferredcites →https://doi.org/10.1016/j.cplett.2004.05.063openalex-snapshot
Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies
inferredcites →https://doi.org/10.1016/s0009-2614(98)00862-8openalex-snapshot
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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/ct600109xopenalex-snapshot
Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry
inferredcites →https://doi.org/10.1021/ct600224bopenalex-snapshot
Stereoelectronic Substituent Effects in Saturated Main Group Molecules: Severe Problems of Current Kohn−Sham Density Functional Theory
inferredcites →https://doi.org/10.1021/jo062446popenalex-snapshot
How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods
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/jp050036jopenalex-snapshot
Accurate Calculation of the Heats of Formation for Large Main Group Compounds with Spin-Component Scaled MP2 Methods
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp057329xopenalex-snapshot
Consistent Theoretical Description of 1,3-Dipolar Cycloaddition Reactions
inferredcites →https://doi.org/10.1021/jp064544kopenalex-snapshot
Comparison of SCC-DFTB and NDDO-Based Semiempirical Molecular Orbital Methods for Organic Molecules
inferredcites →https://doi.org/10.1021/jp0653611openalex-snapshot
Ground-State Enthalpies: Evaluation of Electronic Structure Approaches with Emphasis on the Density Functional Method
inferredcites →https://doi.org/10.1021/jp710179ropenalex-snapshot
Double-Hybrid Functionals for Thermochemical Kinetics
inferredcites →https://doi.org/10.1021/ol062318nopenalex-snapshot
A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry
inferredcites →https://doi.org/10.1021/om049521bopenalex-snapshot
Comprehensive Study of the Thermochemistry of First-Row Transition Metal Compounds by Spin Component Scaled MP2 and MP3 Methods
inferredcites →https://doi.org/10.1039/b416937aopenalex-snapshot
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/b608478hopenalex-snapshot
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
inferredcites →https://doi.org/10.1039/b615319bopenalex-snapshot
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
inferredcites →https://doi.org/10.1039/b704725hopenalex-snapshot
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
inferredcites →https://doi.org/10.1039/b710330aopenalex-snapshot
Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes
inferredcites →https://doi.org/10.1063/1.1445115openalex-snapshot
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
inferredcites →https://doi.org/10.1063/1.1485723openalex-snapshot
Assessment of the Handy–Cohen optimized exchange density functional for organic reactions
inferredcites →https://doi.org/10.1063/1.1520138openalex-snapshot
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
inferredcites →https://doi.org/10.1063/1.1569242openalex-snapshot
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
inferredcites →https://doi.org/10.1063/1.1627293openalex-snapshot
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr
inferredcites →https://doi.org/10.1063/1.1679012openalex-snapshot
Coulombic potential energy integrals and approximations
inferredcites →https://doi.org/10.1063/1.1774975openalex-snapshot
Development of density functionals for thermochemical kinetics
inferredcites →https://doi.org/10.1063/1.1809602openalex-snapshot
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
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/10.1063/1.2061227openalex-snapshot
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
inferredcites →https://doi.org/10.1063/1.2148954openalex-snapshot
Semiempirical hybrid density functional with perturbative second-order correlation
inferredcites →https://doi.org/10.1063/1.2348881openalex-snapshot
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
inferredcites →https://doi.org/10.1063/1.2404660openalex-snapshot
Theoretical interpretation of Grimme’s spin-component-scaled second order Møller-Plesset theory
inferredcites →https://doi.org/10.1063/1.438728openalex-snapshot
On some approximations in applications of Xα theory
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/10.1063/1.464304openalex-snapshot
A new mixing of Hartree–Fock and local density-functional theories
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.473182openalex-snapshot
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
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/10.1063/1.477924openalex-snapshot
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
inferredcites →https://doi.org/10.1063/1.478665openalex-snapshot
The aurophilic attraction as interpreted by local correlation methods
inferredcites →https://doi.org/10.1063/1.481224openalex-snapshot
A complete basis set model chemistry. VII. Use of the minimum population localization method
inferredcites →https://doi.org/10.1063/1.481336openalex-snapshot
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
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.50.196openalex-snapshot
Exact Kohn-Sham scheme based on perturbation theory
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.47.13105openalex-snapshot
Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0470862106.ia615openalex-snapshot
Approximate Density Functionals: Which Should I Choose?
inferred← citeshttps://doi.org/10.1002/9780470447710.ch10openalex-snapshot
Accuracy and Methods beyond “Standard” Calculations
inferred← citeshttps://doi.org/10.1002/9780470584118.ch5openalex-snapshot
The Stability of Carbon‐Centered Radicals
inferred← citeshttps://doi.org/10.1002/9780470930779.ch12openalex-snapshot
Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations
inferred← citeshttps://doi.org/10.1002/9781118671191.ch1openalex-snapshot
Quantum Mechanics for Organic Chemistry
inferred← citeshttps://doi.org/10.1002/9781118691281.ch16openalex-snapshot
Hydrogen Storage in Graphene
inferred← citeshttps://doi.org/10.1002/9781118898277.ch3openalex-snapshot
Ab Initio Wavefunction Approaches to Spin States
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc0380openalex-snapshot
Approximate Density Functionals: Which Should I Choose?
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc2872openalex-snapshot
Computational Studies of Small Molecule Activation Using Low‐Valent Group 13 and Group 14 Elements
inferred← citeshttps://doi.org/10.1002/9781119953678.rad012openalex-snapshot
Radical Stability—Thermochemical Aspects
inferred← citeshttps://doi.org/10.1002/9783527629213.ch3openalex-snapshot
Modeling Enzymatic Reactions in Metalloenzymes and Photobiology by Quantum Mechanics (QM) and Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
inferred← citeshttps://doi.org/10.1002/9783527678211.ch11openalex-snapshot
Computational Modeling of Graphene Systems Containing Transition Metal Atoms and Clusters
inferred← citeshttps://doi.org/10.1002/9783527678211.ch3openalex-snapshot
Using Metal Vinylidene Complexes to Probe the Partnership Between Theory and Experiment
inferred← citeshttps://doi.org/10.1002/adfm.202309742openalex-snapshot
Highly Conductive Robust Carbon Nanotube Networks for Strong Buckypapers and Transparent Electrodes
inferred← citeshttps://doi.org/10.1002/ajoc.70364openalex-snapshot
The Mechanism of Pyrazoles Formation From Arylaldazines and Arylacetylenes in the NaOBu t /DMSO Superbasic Medium: A Quantum‐Chemical Study
inferred← citeshttps://doi.org/10.1002/ange.200901636openalex-snapshot
Reversible, nicht metallunterstützte Bindung von Kohlendioxid durch frustrierte Lewis‐Paare
inferred← citeshttps://doi.org/10.1002/ange.200906697openalex-snapshot
Cyclische Allene und Cumulene durch kooperative Addition frustrierter Lewis‐Paare an konjugierte Enine und Diine
inferred← citeshttps://doi.org/10.1002/ange.201202025openalex-snapshot
Heterolytische Outer‐Sphere‐Spaltung von H2 zur Reduktion von N2 in der Koordinationssphäre von Übergangsmetallen – eine DFT‐Studie
inferred← citeshttps://doi.org/10.1002/ange.201208817openalex-snapshot
Catalytic Reduction of CO2 to CO by Using Zinc(II) and In Situ Generated Carbodiphosphoranes
inferred← citeshttps://doi.org/10.1002/ange.201707716openalex-snapshot
Intramolekulare π‐π‐Wechselwirkungen in flexibel verbrückten, teilweise fluorierten Bisarenen in der Gasphase
inferred← citeshttps://doi.org/10.1002/anie.200901636openalex-snapshot
Reversible Metal‐Free Carbon Dioxide Binding by Frustrated Lewis Pairs
inferred← citeshttps://doi.org/10.1002/anie.200906697openalex-snapshot
Formation of Cyclic Allenes and Cumulenes by Cooperative Addition of Frustrated Lewis Pairs to Conjugated Enynes and Diynes
inferred← citeshttps://doi.org/10.1002/anie.201202025openalex-snapshot
Heterolytic Outer‐Sphere Cleavage of H 2 for the Reduction of N 2 in the Coordination Sphere of Transition Metals—A DFT Study
inferred← citeshttps://doi.org/10.1002/anie.201208817openalex-snapshot
Catalytic Reduction of CO2 to CO by Using Zinc(II) and In Situ Generated Carbodiphosphoranes
inferred← citeshttps://doi.org/10.1002/anie.201707716openalex-snapshot
Intramolecular π–π Interactions in Flexibly Linked Partially Fluorinated Bisarenes in the Gas Phase
inferred← citeshttps://doi.org/10.1002/bip.23109openalex-snapshot
Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches
inferred← citeshttps://doi.org/10.1002/cbic.201900636openalex-snapshot
Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase
inferred← citeshttps://doi.org/10.1002/chem.200801867openalex-snapshot
Reactivities of the Prism‐Shaped Diamondoids [1(2)3]Tetramantane and [12312]Hexamantane (Cyclohexamantane)
inferred← citeshttps://doi.org/10.1002/chem.200901359openalex-snapshot
Dötz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes
inferred← citeshttps://doi.org/10.1002/chem.200901526openalex-snapshot
Effect of CO on the Oxidative Addition of Arene CH Bonds by Cationic Rhodium Complexes
inferred← citeshttps://doi.org/10.1002/chem.201002910openalex-snapshot
Formation of the Iron–Oxo Hydroxylating Species in the Catalytic Cycle of Aromatic Amino Acid Hydroxylases
inferred← citeshttps://doi.org/10.1002/chem.201100286openalex-snapshot
CO2 and Formate Complexes of Phosphine/Borane Frustrated Lewis Pairs
inferred← citeshttps://doi.org/10.1002/chem.201100712openalex-snapshot
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces
inferred← citeshttps://doi.org/10.1002/chem.201103710openalex-snapshot
Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane‐Based N,O‐Ligands
inferred← citeshttps://doi.org/10.1002/chem.201402451openalex-snapshot
A First‐Principles Examination of the Asymmetric Induction Model in the Binap/RhI‐Catalysed 1,4‐Addition of Phenylboronic Acid to Cyclic Enones by Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1002/chem.201402988openalex-snapshot
First Principles (DFT) Characterization of RhI/dppp‐Catalyzed CH Activation by Tandem 1,2‐Addition/1,4‐Rh Shift Reactions of Norbornene to Phenylboronic Acid
inferred← citeshttps://doi.org/10.1002/chem.201405189openalex-snapshot
The Challenge of Linear (E)‐Enones in the Rh‐Catalyzed, Asymmetric 1,4‐Addition Reaction of Phenylboronic Acid: A DFT Computational Analysis
inferred← citeshttps://doi.org/10.1002/chem.201500084openalex-snapshot
Dinuclear Palladium Complexes with Two Ligand‐Centered Radicals and a Single Bridging Ligand: Subtle Tuning of Magnetic Properties
inferred← citeshttps://doi.org/10.1002/chem.201501580openalex-snapshot
Mechanistic Aspects of Aryl–Halide Oxidative Addition, Coordination Chemistry, and Ring‐Walking by Palladium
inferred← citeshttps://doi.org/10.1002/chem.201601175openalex-snapshot
Copper(II) and Zinc(II) Complexes of Conformationally Constrained Polyazamacrocycles as Efficient Catalysts for RNA Model Substrate Cleavage in Aqueous Solution at Physiological pH
inferred← citeshttps://doi.org/10.1002/chem.201604402openalex-snapshot
Mechanism of the Copper/TEMPO‐Catalyzed Aerobic Oxidation of Alcohols
inferred← citeshttps://doi.org/10.1002/chem.201703096openalex-snapshot
Characterization of the RhI/dppe‐Catalyzed Ring Expansion of 2‐Alkyl‐Benzocyclobutenones by DFT Calculations
inferred← citeshttps://doi.org/10.1002/chin.200829274openalex-snapshot
ChemInform Abstract: Theoretical Thermodynamics for Large Molecules: Walking the Thin Line Between Accuracy and Computational Cost
inferred← citeshttps://doi.org/10.1002/chir.22138openalex-snapshot
SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra
inferred← citeshttps://doi.org/10.1002/cphc.200800578openalex-snapshot
Quantum Chemical Investigation of Exciton Coupling: Super‐Molecular Calculations of a Merocyanine Dimer Aggregate
inferred← citeshttps://doi.org/10.1002/cphc.201000084openalex-snapshot
Hydrogen Bonding in Phosphine Oxide/Phosphate–Phenol Complexes
inferred← citeshttps://doi.org/10.1002/cphc.201000482openalex-snapshot
Complexation of Phenol and Thiophenol by Amine N‐Oxides: Isothermal Titration Calorimetry and ab Initio Calculations
inferred← citeshttps://doi.org/10.1002/cphc.201100127openalex-snapshot
On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules
inferred← citeshttps://doi.org/10.1002/cphc.201200471openalex-snapshot
Improving the Capture of CO2 by Substituted Monoethanolamines: Electronic Effects of Fluorine and Methyl Substituents
inferred← citeshttps://doi.org/10.1002/cphc.201201085openalex-snapshot
Accurate pKa Calculation of the Conjugate Acids of Alkanolamines, Alkaloids and Nucleotide Bases by Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1002/cphc.201300820openalex-snapshot
Carbamate Stabilities of Sterically Hindered Amines from Quantum Chemical Methods: Relevance for CO2 Capture
inferred← citeshttps://doi.org/10.1002/cphc.201301217openalex-snapshot
Quantum Chemical Studies on Solvents for Post‐Combustion Carbon Dioxide Capture: Calculation of pKa and Carbamate Stability of Disubstituted Piperazines
inferred← citeshttps://doi.org/10.1002/cphc.201500511openalex-snapshot
The Transition States for CO2 Capture by Substituted Ethanolamines
inferred← citeshttps://doi.org/10.1002/ejic.200900691openalex-snapshot
Carbodiphosphorane C(PPh3)2 as a Single and Twofold Lewis Base with Boranes: Synthesis, Crystal Structures and Theoretical Studies on [H3B{C(PPh3)2}] and [{(μ‐H)H4B2}{C(PPh3)2}]+
inferred← citeshttps://doi.org/10.1002/ejic.201000052openalex-snapshot
Anionic d8 Alkyl Hydrides – Selective Formation and Reactivity of Anionic cis‐PtII Methyl Hydride
inferred← citeshttps://doi.org/10.1002/ejic.201001218openalex-snapshot
Substrate Hydroxylation by the Oxido–Iron Intermediate in Aromatic Amino Acid Hydroxylases: A DFT Mechanistic Study
inferred← citeshttps://doi.org/10.1002/ejic.202100180openalex-snapshot
Dipyrromethane‐Based PGeP Pincer Methylgermyl and Methoxidogermyl Nickel and Palladium Complexes
inferred← citeshttps://doi.org/10.1002/ejoc.200800652openalex-snapshot
Theoretical Description of Substituent Effects in Electrophilic Aromatic Substitution Reactions
inferred← citeshttps://doi.org/10.1002/ejoc.200901340openalex-snapshot
Recent Advances in Stereodynamics and Conformational Analysis by Dynamic NMR and Theoretical Calculations
inferred← citeshttps://doi.org/10.1002/ejoc.201201738openalex-snapshot
Aromatic Claisen Rearrangements of O ‐Prenylated Tyrosine and Model Prenyl Aryl Ethers: Computational Study of the Role of Water on Acceleration of Claisen Rearrangements
inferred← citeshttps://doi.org/10.1002/ejoc.201300293openalex-snapshot
Isocyanide Cyclization Reactions: 4‐Methylene‐4H‐benzo[d][1,3]oxazine, 3‐Benzyl‐4‐methylene‐3,4‐dihydroquinazolines and 3‐(4‐Benzyl)‐3H‐quinazolin‐4‐ones – Experiment and Theory
inferred← citeshttps://doi.org/10.1002/ejoc.201501098openalex-snapshot
Computational Investigation of the 1,4‐Rh Shift in the [(Ph2PCH2CH2PPh2)Rh]‐Catalyzed Alkyne Arylation Reaction
inferred← citeshttps://doi.org/10.1002/ejoc.201900914openalex-snapshot
Formation of 10/12/14‐Membered Rings is Favored over 5/6/7‐Membered. An Unexpected Result from Oxazole Chemistry
inferred← citeshttps://doi.org/10.1002/jcc.21112openalex-snapshot
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
inferred← citeshttps://doi.org/10.1002/jcc.21693openalex-snapshot
Inter‐ and intramolecular dispersion interactions
inferred← citeshttps://doi.org/10.1002/jcc.21733openalex-snapshot
The shape of gaseous n‐butylbenzene: Assessment of computational methods and comparison with experiments
inferred← citeshttps://doi.org/10.1002/jcc.21745openalex-snapshot
Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions
inferred← citeshttps://doi.org/10.1002/jcc.21759openalex-snapshot
Effect of the damping function in dispersion corrected density functional theory
inferred← citeshttps://doi.org/10.1002/jcc.22918openalex-snapshot
thermocalc — A poor man's approach to computational thermochemistry
inferred← citeshttps://doi.org/10.1002/jcc.23391openalex-snapshot
Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory
inferred← citeshttps://doi.org/10.1002/jcc.24462openalex-snapshot
Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001)
inferred← citeshttps://doi.org/10.1002/jcc.25570openalex-snapshot
Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones
inferred← citeshttps://doi.org/10.1002/jcc.26517openalex-snapshot
Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals
inferred← citeshttps://doi.org/10.1002/jccs.201100617openalex-snapshot
Infinite Basis Set Extrapolation for Double Hybrid Density Functional Theory 2: Effect of Adding Diffuse Basis Functions
inferred← citeshttps://doi.org/10.1002/ls.153openalex-snapshot
A COSMO‐RS based QSPR model for the lubricity of biodiesel and petrodiesel components
inferred← citeshttps://doi.org/10.1002/mas.20343openalex-snapshot
Gas‐phase basicities of polyfunctional molecules. Part 2: Saturated basic sites
inferred← citeshttps://doi.org/10.1002/poc.1665openalex-snapshot
An NMR investigation of the existence of halide and carboxylate co‐solute effects on the rotational barrier about the CN bonds in urea and thiourea
inferred← citeshttps://doi.org/10.1002/poc.1691openalex-snapshot
Can tetra‐tert‐butylethylene be formed by ion–ion recombination or ion–molecule reaction of two di‐tert‐butylcarbene units?—a DFT study
inferred← citeshttps://doi.org/10.1002/poc.2939openalex-snapshot
Synthesis and rotation barriers in 2, 6‐Di‐(o‐anisyl) anisole
inferred← citeshttps://doi.org/10.1002/qua.22749openalex-snapshot
Helium‐fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods
inferred← citeshttps://doi.org/10.1002/qua.24462openalex-snapshot
Global optimization of clusters using electronic structure methods
inferred← citeshttps://doi.org/10.1002/qua.24716openalex-snapshot
What are the spectroscopic properties of HFC-32? Answers from DFT
inferred← citeshttps://doi.org/10.1002/qua.24811openalex-snapshot
Application of quantum calculations in the chemical industry—An overview
inferred← citeshttps://doi.org/10.1002/qua.25655openalex-snapshot
Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory
inferred← citeshttps://doi.org/10.1002/wcms.1110openalex-snapshot
Spin‐component‐scaled electron correlation methods
inferred← citeshttps://doi.org/10.1002/wcms.1354openalex-snapshot
Methods for exploring reaction space in molecular systems
inferred← citeshttps://doi.org/10.1002/wcms.96openalex-snapshot
Recent trends in conformational analysis
inferred← citeshttps://doi.org/10.1007/978-3-319-14163-3_14openalex-snapshot
Unraveling the Origin of Substituents Effects in π-Stacking Interactions
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_34openalex-snapshot
Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment
inferred← citeshttps://doi.org/10.1007/978-3-642-41315-5_4openalex-snapshot
Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_34openalex-snapshot
Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment
inferred← citeshttps://doi.org/10.1007/978-94-007-0919-5_20openalex-snapshot
Molecular Models of the Stabilization of Bivalent Metal Cations in Zeolite Catalysts
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_34-2openalex-snapshot
Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment
inferred← citeshttps://doi.org/10.1007/978-981-15-2309-0_7openalex-snapshot
Propeller Chirality: Circular Dichroism and Circularly Polarized Luminescence
inferred← citeshttps://doi.org/10.1007/s00214-010-0756-0openalex-snapshot
Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors
inferred← citeshttps://doi.org/10.1007/s00214-010-0823-6openalex-snapshot
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
inferred← citeshttps://doi.org/10.1007/s00214-010-0861-0openalex-snapshot
Bonding in cationic MOH n + (M = K − La, Hf − Rn; n = 0–2): DFT performances and periodic trends
inferred← citeshttps://doi.org/10.1007/s00214-011-1009-6openalex-snapshot
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1007/s00214-012-1208-9openalex-snapshot
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
inferred← citeshttps://doi.org/10.1007/s00214-012-1234-7openalex-snapshot
Host–guest and guest–guest interactions between xylene isomers confined in the MIL-47(V) pore system
inferred← citeshttps://doi.org/10.1007/s00214-013-1355-7openalex-snapshot
Insight into reaction mechanism and product formation a C8-purine radical in RNA: a theoretical perspective
inferred← citeshttps://doi.org/10.1007/s00214-014-1602-6openalex-snapshot
Non-parametrized functionals with empirical dispersion corrections: A happy match?
inferred← citeshttps://doi.org/10.1007/s00214-017-2160-5openalex-snapshot
Solubility of functionalized single-wall carbon nanotubes in water: a theoretical study
inferred← citeshttps://doi.org/10.1007/s10822-020-00353-7openalex-snapshot
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis
inferred← citeshttps://doi.org/10.1007/s11696-026-05337-9openalex-snapshot
Multi-omics and AI-driven personalized precision skincare: from molecular mechanisms to industrial applications
inferred← citeshttps://doi.org/10.1007/s12039-012-0333-2openalex-snapshot
Computational tools for mechanistic discrimination in the reductive and metathesis coupling reactions mediated by titanium(IV) isopropoxide
inferred← citeshttps://doi.org/10.1007/s42250-026-01812-8openalex-snapshot
The Digital Desalination Lab: Revolution or Overpromise?
inferred← citeshttps://doi.org/10.1016/b978-0-443-18977-7.00005-6openalex-snapshot
Density functional calculations without self-interaction error
inferred← citeshttps://doi.org/10.1016/b978-1-68108-053-6.50011-9openalex-snapshot
Designing Models for Metalloenzymes
inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.01.020openalex-snapshot
A simple and efficient dispersion correction to the Hartree–Fock theory
inferred← citeshttps://doi.org/10.1016/j.cclet.2020.04.005openalex-snapshot
Recent advances in theoretical studies on ligand-controlled selectivity of nickel- and palladium-catalyzed cross-coupling reactions
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.colsurfb.2014.06.050openalex-snapshot
Perspectives on the simulation of protein–surface interactions using empirical force field methods
inferred← citeshttps://doi.org/10.1016/j.combustflame.2026.115264openalex-snapshot
HiPrFlame-An ab initio based real-fluid modeling approach for high-pressure combustion-II. Generalization to large saturated alkanes via universal atomic force fields and ML-based property predictions without hard-sphere approximation
inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.113790openalex-snapshot
Predicting the heat of formation and energy above convex hull of 2D MXenes using machine-learning methods
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.01.006openalex-snapshot
Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.12.021openalex-snapshot
The nature of the I⋯I interactions and a comparative study with the nature of the π⋯π interactions
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.12.008openalex-snapshot
Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Møller-Plesset perturbation (MP2.5) scheme
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.07.014openalex-snapshot
An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limit
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.12.009openalex-snapshot
A comparative study of modern and robust computational methods applied to π -complexes of moderate size: The case of the ethene/benzenium ion complex
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.07.008openalex-snapshot
Heats of formation and protonation thermochemistry of gaseous benzaldehyde, tropone and quinone methides
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.03.032openalex-snapshot
Gas phase acidity of substituted benzenes
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.06.011openalex-snapshot
A theoretical study of a strongly correlated linear H50 chain
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.03.072openalex-snapshot
Extending the applicability of the PBE0-DH double-hybrid model to weak interactions
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.05.064openalex-snapshot
π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.03.008openalex-snapshot
Theoretical study on the interactions between ionic liquid and solute molecules for typical separation problems
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.01.024openalex-snapshot
Hydrogen abstraction reactions of the [FeO]2+ moiety: The role of the electronic state
inferred← citeshttps://doi.org/10.1016/j.forc.2022.100410openalex-snapshot
Potential forensic markers from synthetic pathways to 1-phenyl-2-propanone from uncontrolled and controlled substances
inferred← citeshttps://doi.org/10.1016/j.forc.2024.100558openalex-snapshot
Forensic implications of novel synthesis of cathinone derivatives by Neber and modified Neber rearrangements
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.08.100openalex-snapshot
Modeling the thermal transport properties of hydrogen and its mixtures with greenhouse gas impurities: A data-driven machine learning approach
inferred← citeshttps://doi.org/10.1016/j.ijms.2010.08.006openalex-snapshot
Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine
inferred← citeshttps://doi.org/10.1016/j.ijms.2011.12.014openalex-snapshot
Gas-phase basicity and acidity of tryptophan
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100421openalex-snapshot
Quantum computational, spectroscopic, Hirshfeld analysis, electronic and molecular docking investigations on 2,4-dioxo-1,2,3,4 tetrahydropyrimidine-5-carbaldehyde
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2019.110953openalex-snapshot
Quantitative prediction of electronic absorption spectra of copper(II)–bioligand systems: Validation and applications
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2024.112734openalex-snapshot
Exploiting the potential of rivastigmine-melatonin derivatives as multitarget metal-modulating drugs for neurodegenerative diseases
inferred← citeshttps://doi.org/10.1016/j.jms.2020.111406openalex-snapshot
Benchmark comparison of dual-basis double-hybrid density functional theory and a neural-network-optimized method for intermolecular interactions
inferred← citeshttps://doi.org/10.1016/j.jsb.2010.02.017openalex-snapshot
Density functional theory analysis and spectral studies on amyloid peptide Aβ(28–35) and its mutants A30G and A30I
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.01.002openalex-snapshot
DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131186openalex-snapshot
Increasing the sensitivity of the molecular probes for the substituent effects – The SESE approach
inferred← citeshttps://doi.org/10.1016/j.poly.2012.04.041openalex-snapshot
A dinuclear manganese(II) complex {[Na2(H2O)4Mn2(μ-pmtz)4(NCS)2]·xH2O} with 5-(pyrimidyl)tetrazolato bridges involved in 1D ladder-like chains: Synthesis, X-ray structure, magnetic properties and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114802openalex-snapshot
Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102236openalex-snapshot
Alumina-supported cobalt, nickel, and copper single-atom catalysts for CO to CO2 conversion; a comparative DFT study
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102884openalex-snapshot
A combined experimental and density functional theory investigation of the reaction between β-Nitrostyrene and trimethylsilyl cyanide
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.2020.130979openalex-snapshot
DFT calculations of O–H⋯O 1H NMR chemical shifts in investigating enol-enol tautomeric equilibria: Probing the impacts of intramolecular hydrogen bonding vs stereoelectronic interactions
inferred← citeshttps://doi.org/10.1016/s0898-8838(10)62011-9openalex-snapshot
The Aromatic Amino Acid Hydroxylase Mechanism: A Perspective From Computational Chemistry
inferred← citeshttps://doi.org/10.1021/acs.accounts.3c00480openalex-snapshot
Phase-Dependence of Molecular Structures Arising from Weak London Dispersion Interactions
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00193openalex-snapshot
Combining Wave Function Methods with Density Functional Theory for Excited States
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b00084openalex-snapshot
Amidinatogermylene Derivatives of Ruthenium Carbonyl: New Insights into the Reactivity of [Ru3(CO)12] with Two-Electron-Donor Reagents of High Basicity
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b00412openalex-snapshot
Reactivity Studies on a Binuclear Ruthenium(0) Complex Equipped with a Bridging κ2N,Ge-Amidinatogermylene Ligand
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b00409openalex-snapshot
Nonoxido VIV Complexes: Prediction of the EPR Spectrum and Electronic Structure of Simple Coordination Compounds and Amavadin
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b01427openalex-snapshot
2-(Methylamido)pyridine–Borane: A Tripod κ3-N,H,H Ligand in Trigonal Bipyramidal Rhodium(I) and Iridium(I) Complexes with an Asymmetric Coordination of Its BH3Group
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01043openalex-snapshot
On the Performance of Second-Order Polarization Propagator Methods in the Calculation of 1JFC and nJFH NMR Spin–Spin Coupling Constants
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01163openalex-snapshot
Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00772openalex-snapshot
Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory─The Advantage of Long-Range Corrected Functionals
inferred← citeshttps://doi.org/10.1021/acs.joc.1c00349openalex-snapshot
Computational Study of the Addition of Methanethiol to 40+ Michael Acceptors as a Model for the Bioconjugation of Cysteines
inferred← citeshttps://doi.org/10.1021/acs.joc.1c00388openalex-snapshot
Aldol Condensation Versus Superbase-Catalyzed Addition of Ketones to Acetylenes: A Quantum-Chemical and Experimental Study
inferred← citeshttps://doi.org/10.1021/acs.joc.8b00469openalex-snapshot
Origin of Stereocontrol in Photoredox Organocatalysis of Asymmetric α-Functionalizations of Aldehydes
inferred← citeshttps://doi.org/10.1021/acs.joc.8b01459openalex-snapshot
Interplay of Protecting Groups and Side Chain Conformation in Glycopyranosides. Modulation of the Influence of Remote Substituents on Glycosylation?
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c00283openalex-snapshot
Comment on “Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided”
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04976openalex-snapshot
IR and UV Spectroscopy of Gas-Phase Monohydrated Protonated Guanine
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01521openalex-snapshot
Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01546openalex-snapshot
Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06135openalex-snapshot
Correction to “Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database”
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c00480openalex-snapshot
Significance of the dispersion force for ferroelectric switching in ZnO and related materials
inferred← citeshttps://doi.org/10.1021/acs.organomet.0c00188openalex-snapshot
Reactivity of Amidinatosilylenes and Amidinatogermylenes with [PtMe2(η4-cod)]: cis- versus trans-[PtMe2L2] Complexes and Cyclometalation Reactions
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00168openalex-snapshot
[MnBrL(CO)4] (L = Amidinatogermylene): Reductive Dimerization, Carbonyl Substitution, and Hydrolysis Reactions
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00905openalex-snapshot
Ruthenium Carbene Complexes Analogous to Grubbs-I Catalysts Featuring Germylenes as Ancillary Ligands
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00171openalex-snapshot
From a PGeP Pincer-Type Germylene to Metal Complexes Featuring Chelating (Ir) and Tripodal (Ir) PGeP Germyl and Bridging (Mn2) and Chelating (Ru) PGeP Germylene Ligands
inferred← citeshttps://doi.org/10.1021/ar1000555openalex-snapshot
From Short Conjugated Oligomers to Conjugated Polymers. Lessons from Studies on Long Conjugated Oligomers
inferred← citeshttps://doi.org/10.1021/ar800241topenalex-snapshot
Accurate Theoretical Chemistry with Coupled Pair Models
inferred← citeshttps://doi.org/10.1021/cr100212hopenalex-snapshot
Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities
inferred← citeshttps://doi.org/10.1021/cr200106vopenalex-snapshot
Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry
inferred← citeshttps://doi.org/10.1021/cr900315kopenalex-snapshot
C—H Bond Activation in Transition Metal Species from a Computational Perspective
inferred← citeshttps://doi.org/10.1021/ct100024ropenalex-snapshot
Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents
inferred← citeshttps://doi.org/10.1021/ct1000846openalex-snapshot
Using Nonempirical Semilocal Density Functionals and Empirical Dispersion Corrections to Model Dative Bonding in Substituted Boranes
inferred← citeshttps://doi.org/10.1021/ct100364xopenalex-snapshot
How Well Can Kohn−Sham DFT Describe the HO2 + O3 Reaction?
inferred← citeshttps://doi.org/10.1021/ct100389dopenalex-snapshot
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
inferred← citeshttps://doi.org/10.1021/ct100466kopenalex-snapshot
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct200396xopenalex-snapshot
Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures
inferred← citeshttps://doi.org/10.1021/ct3002305openalex-snapshot
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
inferred← citeshttps://doi.org/10.1021/ct300592wopenalex-snapshot
Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+(M = Fe, Co)
inferred← citeshttps://doi.org/10.1021/ct400913zopenalex-snapshot
On the Innocence of Bipyridine Ligands: How Well Do DFT Functionals Fare for These Challenging Spin Systems?
inferred← citeshttps://doi.org/10.1021/ct401015eopenalex-snapshot
Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme
inferred← citeshttps://doi.org/10.1021/ct900184dopenalex-snapshot
Spin-Unrestricted Calculations of Bare-Edged Nanographenes Using DFT and Many-Body Perturbation Theory
inferred← citeshttps://doi.org/10.1021/ct9005135openalex-snapshot
Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions
inferred← citeshttps://doi.org/10.1021/ct9006234openalex-snapshot
Multiple Low-Lying States for Compound I of P450 cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
inferred← citeshttps://doi.org/10.1021/ed400276popenalex-snapshot
Facets of van der Waals Radii That Are Not Commonly Included in Undergraduate Textbooks
inferred← citeshttps://doi.org/10.1021/ic102044zopenalex-snapshot
Synthesis and Reactivity of o-Benzylphosphino- and o-α-Methylbenzyl(N,N-dimethyl)amine-Boranes
inferred← citeshttps://doi.org/10.1021/ic2022769openalex-snapshot
Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase
inferred← citeshttps://doi.org/10.1021/ic2026522openalex-snapshot
Relativistic Density Functional Study on Uranium(IV) and Thorium(IV) Oxide Clusters of Zonohedral Geometry
inferred← citeshttps://doi.org/10.1021/ic301954nopenalex-snapshot
Crystallographic and Computational Studies of Luminescent, Binuclear Gold(I) Complexes, AuI2(Ph2P(CH2)nPPh2)2I2(n= 3–6)
inferred← citeshttps://doi.org/10.1021/ic401192xopenalex-snapshot
Effects of Metal Coordination on the π-System of the 2,5-Bis-{(pyrrolidino)-methyl}-pyrrole Pincer Ligand
inferred← citeshttps://doi.org/10.1021/ic401432mopenalex-snapshot
Synthesis, Structures, and Dearomatization by Deprotonation of Iron Complexes Featuring Bipyridine-based PNN Pincer Ligands
inferred← citeshttps://doi.org/10.1021/ic401780popenalex-snapshot
Ru(0) and Ru(II) Nitrosyl Pincer Complexes: Structure, Reactivity, and Catalytic Activity
showing the first 200 of 352 · page through all 352
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.