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Ab initio molecular orbital theory
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/bf00533485openalex-snapshot
The influence of polarization functions on molecular orbital hydrogenation energies
inferredcites →https://doi.org/10.1016/0009-2614(70)85167-3openalex-snapshot
Near hartree-fock energy and equilibrium geometry of CH+5
inferredcites →https://doi.org/10.1016/0009-2614(72)80259-8openalex-snapshot
The effect of d-functions on molecular orbital energies for hydrocarbons
inferredcites →https://doi.org/10.1016/0022-2860(75)88035-5openalex-snapshot
Critical evaluation of chemical and physical structural information
inferredcites →https://doi.org/10.1021/ar50031a002openalex-snapshot
Molecular orbital methods in organic chemistry
inferredcites →https://doi.org/10.1021/ar50095a002openalex-snapshot
Theoretical approaches to the structure of carbocations
inferredcites →https://doi.org/10.1021/ja00424a031openalex-snapshot
Organic transition states. V. The Diels-Alder reaction
inferredcites →https://doi.org/10.1021/ja00719a005openalex-snapshot
Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basis
inferredcites →https://doi.org/10.1021/ja00762a030openalex-snapshot
Molecular orbital theory of the electronic structure of organic compounds. XIII. Fourier component analysis of internal rotation potential functions in saturated molecules
inferredcites →https://doi.org/10.1021/ja00843a050openalex-snapshot
Substituent effects on the stability of carbocations. Anomalous case of phenyl vs. cyclopropyl substitution
inferredcites →https://doi.org/10.1039/c39720000308openalex-snapshot
Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy
inferredcites →https://doi.org/10.1063/1.1671937openalex-snapshot
Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater-type Orbitals
inferredcites →https://doi.org/10.1063/1.1672392openalex-snapshot
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
inferredcites →https://doi.org/10.1063/1.1674902openalex-snapshot
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1080/00268977400100171openalex-snapshot
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
inferredcites →https://doi.org/10.1080/00268977500100511openalex-snapshot
Correlation energies for AHnmolecules and cations
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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The hydroperoxyl radical scavenging activity of natural hydroxybenzoic acids in oil and aqueous environments: Insights into the mechanism and kinetics
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Potentiometric, Thermodynamics, and Modeling Investigates of Binary and Ternary Zn(Ii) Complexes Prepared from 1-H-Benzimidazole-2-Carboxylic Acid and Some Biologically Active Ligands
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Atmospheric Impact and Reactivity Parameters of Halogenated Cycloalkane (N = 4, 5, 6)
inferred← citeshttps://doi.org/10.2139/ssrn.4786325openalex-extracted
Structure-Based De Novo Designing of Novel Dual Dipeptidyl Peptidase IV and Protein Tyrosine Phosphate 1b Inhibitors (Ddpi’S): An in Silico Study
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Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches
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Theoretical investigations on 1,2-ethanediol: The problem of intramolecular hydrogen bonds
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Pyrrolizidine alkaloids necine bases:Ab initio, semiempirical, and molecular mechanics approaches to molecular properties
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Solvent effects: 6. A comparison between gas phase and solution acidities
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Computational developments in generalized valence bond calculations
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The 1:1 glycine zwitterion-water complex: Anab initio electronic structure study
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Optimization of the Lennard-Jones parameters for a combinedab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199603)17:4<396::aid-jcc2>3.0.co;2-popenalex-snapshot
Molecular mechanics calculations of conjugated amides and anab initio investigation of acrylamide and its ?-amino derivative: Conformational analysis and rotational barriers
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199605)17:7<767::aid-jcc2>3.0.co;2-qopenalex-snapshot
The structure of 1-chlorosilatrane: Anab initio molecular orbital and a density functional theory study
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-topenalex-snapshot
Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199608)17:11<1309::aid-jcc3>3.0.co;2-qopenalex-snapshot
Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199610)17:13<1571::aid-jcc9>3.0.co;2-popenalex-snapshot
The role of databases in support of computational chemistry calculations
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199612)17:16<1804::aid-jcc2>3.0.co;2-ropenalex-snapshot
Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199612)17:16<1848::aid-jcc5>3.0.co;2-nopenalex-snapshot
Combinedab initioand density functional study of ring chain tautomerism in benzofurazan-1-oxide
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970115)18:1<108::aid-jcc10>3.0.co;2-iopenalex-snapshot
Comparison of differentab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970115)18:1<126::aid-jcc12>3.0.co;2-kopenalex-snapshot
NMR chemical shielding surface ofN-Acetyl-N?-Methylalaninamide: A density functional study
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970115)18:1<28::aid-jcc4>3.0.co;2-1openalex-snapshot
Empirical force-field andab initio calculations on delocalized open chain cations
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970115)18:1<56::aid-jcc6>3.0.co;2-zopenalex-snapshot
A theoretical study on keto-enol tautomerization involving simple carbonyl derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970130)18:2<198::aid-jcc5>3.0.co;2-qopenalex-snapshot
Ab initio investigation of the diels-alder reaction between 2H-phosphole and phosphaethene: A model for phosphole dimerization
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199702)18:3<330::aid-jcc4>3.0.co;2-vopenalex-snapshot
Ab initio and density functional study of the conformational space of1C4 ?-L-fucose
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199702)18:3<343::aid-jcc5>3.0.co;2-uopenalex-snapshot
Basis set approach to solution of poisson equation for small molecules immersed in solvent
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199703)18:4<533::aid-jcc7>3.0.co;2-uopenalex-snapshot
Empirical force field andab initio calculations on allyl cations
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199703)18:4<584::aid-jcc11>3.0.co;2-gopenalex-snapshot
Resonance revisited: A consideration of the calculation of cyclic conjugation energies
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199705)18:7<955::aid-jcc7>3.0.co;2-qopenalex-snapshot
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions. I. Electrostatic potential derived atomic charges
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199706)18:8<1023::aid-jcc6>3.0.co;2-vopenalex-snapshot
Effects of electron correlation and spin projection on rotational barriers of trithiocarbenium ion [C(SH)3] and Radical Dication [C(SH)3],2
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19970715)18:9<1190::aid-jcc7>3.0.co;2-mopenalex-snapshot
Reactivity of haloethanes with hydroxyl radicals: Effects of basis set and correlation energy on reaction energetics
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199708)18:11<1392::aid-jcc6>3.0.co;2-gopenalex-snapshot
Ab initio molecular orbital calculations of 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4H-1,3-dioxin (1,3-diox-4-ene), and 2,3-dihydro-1,4-dioxin (1,4-dioxene)
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199708)18:11<1415::aid-jcc8>3.0.co;2-oopenalex-snapshot
Structural and energetic relations between ? turns
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Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane: Ab initio, density functional, and molecular mechanics (MM3) studies
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199710)18:13<1668::aid-jcc9>3.0.co;2-popenalex-snapshot
MCSCF study of singlet oxygen addition to ethenol?a model of photooxidation reactions of unsaturated and aromatic compounds bearing hydroxy groups
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19971115)18:14<1773::aid-jcc6>3.0.co;2-hopenalex-snapshot
Ab initio studies of three-membered ring formation through intramolecular nucleophilic substitution
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19971115)18:14<1792::aid-jcc8>3.0.co;2-fopenalex-snapshot
Internal conrotation and disrotation in H2BCH2BH2 and diborylmethane 1,3 H exchange
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199712)18:16<1955::aid-jcc1>3.0.co;2-lopenalex-snapshot
OPLS all-atom force field for carbohydrates
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980130)19:2<189::aid-jcc11>3.0.co;2-dopenalex-snapshot
Bowl-shaped hydrocarbons related to C60
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980130)19:2<203::aid-jcc13>3.0.co;2-iopenalex-snapshot
Structure and stability of B+13 clusters
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980130)19:2<250::aid-jcc18>3.0.co;2-lopenalex-snapshot
Protonation enthalpies in fluorosulfonic acid usingab initio self-consistent reaction field theory
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199803)19:4<377::aid-jcc1>3.0.co;2-popenalex-snapshot
Comparison of methods for deriving atomic charges from the electrostatic potential and moments
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980415)19:5<475::aid-jcc1>3.0.co;2-jopenalex-snapshot
Effect of inclusion of electron correlation in MM3 studies of cyclic conjugated compounds
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980430)19:6<593::aid-jcc3>3.0.co;2-mopenalex-snapshot
Natural resonance theory: I. General formalism
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980430)19:6<610::aid-jcc4>3.0.co;2-uopenalex-snapshot
Natural resonance theory: II. Natural bond order and valency
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199806)19:8<912::aid-jcc10>3.0.co;2-9openalex-snapshot
Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3,4-dihydro-1aH-azirine[2,3-c]pyrrol-2-one to cyanoketene-formaldimine complex
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980715)19:9<1053::aid-jcc6>3.0.co;2-popenalex-snapshot
Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980715)19:9<1072::aid-jcc8>3.0.co;2-nopenalex-snapshot
G2ab initio calculations on three-membered rings: Role of hydrogen atoms
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980730)19:10<1111::aid-jcc1>3.0.co;2-popenalex-snapshot
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980730)19:10<1130::aid-jcc2>3.0.co;2-nopenalex-snapshot
Asymmetrization effects on structures and populations of the ground state of dipolar donor-acceptor-substituted molecular organic NLO materials
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199808)19:11<1315::aid-jcc11>3.0.co;2-kopenalex-snapshot
Inexpensive vibrational anharmonicities from estimated derivatives: Diatomic molecules
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199809)19:12<1402::aid-jcc7>3.0.co;2-mopenalex-snapshot
Molecular mechanics and ab initio calculations on cyclopentadienyl cations
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199810)19:13<1482::aid-jcc5>3.0.co;2-mopenalex-snapshot
Atomic radii: Incorporation of solvation effects
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1604::aid-jcc6>3.0.co;2-nopenalex-snapshot
Economical treatments of relativistic effects and electron correlation in WH6
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1632::aid-jcc9>3.0.co;2-kopenalex-snapshot
Optimizing efficiency of perturbative Monte Carlo method
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1663::aid-jcc11>3.0.co;2-hopenalex-snapshot
Vibrational projection analysis: New tool for quantitatively comparing vibrational normal modes of similar molecules
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199812)19:16<1826::aid-jcc4>3.0.co;2-nopenalex-snapshot
Theoretical study of ester enolate-imine condensation route to ?-lactams
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199812)19:16<1899::aid-jcc10>3.0.co;2-aopenalex-snapshot
Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990115)20:1<70::aid-jcc9>3.0.co;2-fopenalex-snapshot
Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199903)20:4<428::aid-jcc4>3.0.co;2-1openalex-snapshot
Solvation parameters for amino acids
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990430)20:6<563::aid-jcc1>3.0.co;2-2openalex-snapshot
Consistent modifications of SINDO1: I. Approximations and parameters
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19990730)20:10<999::aid-jcc2>3.0.co;2-aopenalex-snapshot
Is GVB-CI superior to CASSCF?
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(20000715)21:9<774::aid-jcc6>3.0.co;2-5openalex-snapshot
Reversible peptide folding: Dependence on molecular force field used
inferred← citeshttps://doi.org/10.1002/(sici)1096-9888(199907)34:7<768::aid-jms833>3.0.co;2-3openalex-snapshot
Contrasting behavior of tetracene and perylene in collision-induced dissociation: a theoretical interpretation
inferred← citeshttps://doi.org/10.1002/(sici)1096-9888(200004)35:4<534::aid-jms964>3.0.co;2-topenalex-snapshot
Experimental determination of the? and? C?H bond dissociation energies in naphthalene
inferred← citeshttps://doi.org/10.1002/(sici)1097-0134(199604)24:4<495::aid-prot8>3.0.co;2-dopenalex-snapshot
Ion pair formation of phosphorylated amino acids and lysine and arginine side chains: A theoretical study
inferred← citeshttps://doi.org/10.1002/(sici)1097-0134(19990801)36:2<157::aid-prot3>3.0.co;2-yopenalex-snapshot
Protein strain in blue copper proteins studied by free energy perturbations
inferred← citeshttps://doi.org/10.1002/(sici)1097-0134(19990901)36:4<542::aid-prot17>3.0.co;2-mopenalex-snapshot
The effect of motional averaging on the calculation of NMR-derived structural properties
inferred← citeshttps://doi.org/10.1002/(sici)1097-0134(19991101)37:2<157::aid-prot2>3.0.co;2-jopenalex-snapshot
Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-458x(199709)35:9<606::aid-omr124>3.0.co;2-#openalex-snapshot
Hydrogen Bonding Effects on the 13 C NMR Chemical Shift Tensors of Some Amino Acids in the Solid State
inferred← citeshttps://doi.org/10.1002/(sici)1097-458x(199906)37:6<421::aid-mrc479>3.0.co;2-wopenalex-snapshot
GIAO-DFT prediction of accurate NMR parameters in selected glucose derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1097-458x(200003)38:3<149::aid-mrc609>3.0.co;2-uopenalex-snapshot
GIAO NMR calculations for carbazole and its N‐methyl and N‐ethyl derivatives. Comparison of theoretical and experimental 13C chemical shifts
inferred← citeshttps://doi.org/10.1002/(sici)1097-4601(1998)30:10<729::aid-kin5>3.0.co;2-xopenalex-snapshot
Ab initio MO and TST calculations for the rate constant of the HNO+NO2?HONO+NO reaction
inferred← citeshttps://doi.org/10.1002/(sici)1097-4601(1998)30:11<849::aid-kin7>3.0.co;2-vopenalex-snapshot
Aminolysis of aryl dithio-2-thiophenates and dithio-2-furoates in acetonitrile
inferred← citeshttps://doi.org/10.1002/(sici)1097-4601(2000)32:7<435::aid-kin6>3.0.co;2-4openalex-snapshot
Comparisons of CBS-q and G2 calculations on thermodynamic properties, transition states, and kinetics of dimethyl-ether + O2 reaction system
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:1<123::aid-qua14>3.0.co;2-9openalex-snapshot
Molecular polarization potential maps of the nucleic acid bases
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:5<871::aid-qua6>3.0.co;2-vopenalex-snapshot
RHF Ab initio electronic and molecular structures of a ((SINGLEBOND)Be2(SINGLEBOND))? chain
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)57:6<1115::aid-qua9>3.0.co;2-wopenalex-snapshot
Cluster models of ionic crystals: Band gaps
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)59:6<495::aid-qua7>3.0.co;2-topenalex-snapshot
Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:2<681::aid-qua6>3.0.co;2-topenalex-snapshot
Absorption maxima study of chromophores of indigoid dyes
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:4<859::aid-qua9>3.0.co;2-wopenalex-snapshot
Ab initio MO calculations on 1,2-dithietes and valence isomers
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:4<931::aid-qua14>3.0.co;2-7openalex-snapshot
Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:6<1189::aid-qua7>3.0.co;2-wopenalex-snapshot
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:3<381::aid-qua3>3.0.co;2-sopenalex-snapshot
Density functional study of Diels-Alder reactions between cyclopentadiene and substituted derivatives of ethylene
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:3<453::aid-qua12>3.0.co;2-aopenalex-snapshot
Density functional theory study on molecular structure and vibrational IR spectra of isocytosine
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:4<689::aid-qua11>3.0.co;2-1openalex-snapshot
Comparative study of DFT (LSD?CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:4<725::aid-qua16>3.0.co;2-4openalex-snapshot
Density-functional methods for the study of the ground-state vibrations of the guanidinium ion
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:6<953::aid-qua8>3.0.co;2-vopenalex-snapshot
An ab initio study of the structure, dissociation energy, and heat of formation of Na2S
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)62:2<213::aid-qua9>3.0.co;2-zopenalex-snapshot
Internal rotation study of some sixfold barrier molecules
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-ropenalex-snapshot
Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)62:4<373::aid-qua5>3.0.co;2-topenalex-snapshot
High-level computational study on the thermochemistry of saturated and unsaturated three- and four-membered nitrogen and phosphorus rings
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)63:2<345::aid-qua6>3.0.co;2-wopenalex-snapshot
Estimates of the structure and dimerization energy of polyacetylene from ab initio calculations on finite polyenes
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)63:5<927::aid-qua3>3.0.co;2-yopenalex-snapshot
Generator coordinate Hartree-Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:2<205::aid-qua7>3.0.co;2-#openalex-snapshot
Density‐functional investigation of some decomposition routes of methyl nitrate
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:2<263::aid-qua15>3.0.co;2-aopenalex-snapshot
Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:3<301::aid-qua4>3.0.co;2-#openalex-snapshot
Geometry optimization of polymers by the elongation method
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:1<75::aid-qua8>3.0.co;2-yopenalex-snapshot
An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:6<1095::aid-qua8>3.0.co;2-qopenalex-snapshot
Valence ionization potentials of anionic phosphate esters: An ab initio quantum mechanical study
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)68:1<65::aid-qua3>3.0.co;2-wopenalex-snapshot
Electrons-in-a-box model for conjugation in linear carbanions
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:2<201::aid-qua8>3.0.co;2-zopenalex-snapshot
Could alkaline-earth-intercalated fullerites actually be semimetals?
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<405::aid-qua18>3.0.co;2-0openalex-snapshot
Toward linear scaling with fitted exchange-correlation terms in the LCGTO-DF method via a divide-and-conquer approach
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:6<705::aid-qua2>3.0.co;2-zopenalex-snapshot
Harmonic IR spectra from empirical force fields and ab initio dipole-moment derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:2<313::aid-qua7>3.0.co;2-xopenalex-snapshot
Theoretical study of structure and NMR properties of the ?-hydrido-bridged cyclodecyl cation and related systems
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:2<321::aid-qua8>3.0.co;2-wopenalex-snapshot
Ab initio study on the reaction 2NH2?NH+NH3
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:2<331::aid-qua9>3.0.co;2-vopenalex-snapshot
Creation of intensity theory in vibrational spectroscopy: Key role of ab initio quantum mechanical calculations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<993::aid-qua45>3.0.co;2-yopenalex-snapshot
Approximations of the Mulliken charges for the oxygen and silicon atoms of zeolite frameworks calculated with a periodic Hartree-Fock scheme
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)71:1<47::aid-qua5>3.0.co;2-mopenalex-snapshot
Reaction pathways for model II-VI precursors: A computational study
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)71:3<227::aid-qua2>3.0.co;2-8openalex-snapshot
Computing a molecule in its environment: A mathematical viewpoint
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)72:2<109::aid-qua4>3.0.co;2-1openalex-snapshot
Infrared spectra of some isotopomers of isopropylamine: A theoretical study
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)72:2<145::aid-qua7>3.0.co;2-0openalex-snapshot
Ab initio and density functional studies on bonding nature of the N?N bonds in 1,2,5-trinitroimidazole and 1,2,4,5-tetranitroimidazole
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)72:3<177::aid-qua2>3.0.co;2-3openalex-snapshot
The polarizability and the second hyperpolarizability of tetrakis(phenylethynyl)ethene and several of its lithiated derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)72:4<319::aid-qua14>3.0.co;2-6openalex-snapshot
An ab initio study of the structures and properties of the XH42+ and XH62+ (X=C, Si, Ge) dications
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)73:1<37::aid-qua4>3.0.co;2-oopenalex-snapshot
On the kinetic stability of the SH3X species with X=F, Cl
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)73:3<275::aid-qua2>3.0.co;2-3openalex-snapshot
Spectroscopic and theoretical study of vibrational spectra of hydrogen-bonded tropolone
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:3<299::aid-qua3>3.0.co;2-kopenalex-snapshot
Modeling enzyme-inhibitor interactions in serine proteases
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<585::aid-qua23>3.0.co;2-lopenalex-snapshot
Charge-dependent basis sets. I. First row elements
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<741::aid-qua40>3.0.co;2-5openalex-snapshot
Quantum chemical study of ground-state merocyanine 540 model compounds
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:4/5<829::aid-qua48>3.0.co;2-fopenalex-snapshot
Sin clusters: Surface energy considerations for largen and all-electron Hartree-Fock calculations forn=45
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:1<27::aid-qua5>3.0.co;2-6openalex-snapshot
Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:3<661::aid-qua7>3.0.co;2-jopenalex-snapshot
Scaling factors for the prediction of vibrational spectra. I. Benzene molecule
inferred← citeshttps://doi.org/10.1002/(sici)1098-1071(199610)7:5<307::aid-hc5>3.0.co;2-8openalex-snapshot
The inclusion of correlation in the calculation of phosphorus NMR chemical shieldings
inferred← citeshttps://doi.org/10.1002/(sici)1098-1071(1997)8:5<451::aid-hc10>3.0.co;2-qopenalex-snapshot
The characterization of NMR shielding in monocyclic phosphines
inferred← citeshttps://doi.org/10.1002/(sici)1098-1071(1999)10:7<566::aid-hc9>3.0.co;2-mopenalex-snapshot
An ab initio study of angle effects on31P nuclear shielding in simple phosphines
inferred← citeshttps://doi.org/10.1002/(sici)1098-2280(1996)27:4<314::aid-em6>3.0.co;2-copenalex-snapshot
Structural and quantum chemical factors affecting mutagenic potency of aminoimidazo-azaarenes
inferred← citeshttps://doi.org/10.1002/(sici)1099-0518(19991215)37:24<4646::aid-pola23>3.0.co;2-kopenalex-snapshot
Aromatic polyamides and polyimides derived from 3,3?-diaminobiphenyl: Synthesis, characterization, and molecular simulation study
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199808)1998:8<1087::aid-ejic1087>3.0.co;2-3openalex-snapshot
Cation Stabilities, Electrophilicities, and “Carbene Analogue” Character of Low Coordinate Phosphorus Cations
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199810)1998:10<1377::aid-ejic1377>3.0.co;2-bopenalex-snapshot
Photoelectron-Spectrum and Electronic Structure of Perfluoro(2,4-dimethyl-3-oxa-2,4-diazapentane) (CF3)2N–O–N(CF3)2
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199810)1998:10<1513::aid-ejic1513>3.0.co;2-zopenalex-snapshot
A Preliminary Study of Host-Guest Interactions in Polymeric Clathrates – An Ab Initio Study of the Model Complexes Benzene/X2 (X = F, Cl, Br, I)
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199811)1998:11<1821::aid-ejic1821>3.0.co;2-popenalex-snapshot
Theoretical Comparison of the Electronic Structures of [PhN2]+ and [PhP2]+ – Can the Benzenediphosphonium Cation Exist in the Gas Phase?
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199901)1999:1<27::aid-ejic27>3.0.co;2-4openalex-snapshot
Steric and Electronic Effects on the103Rh NMR Chemical Shifts of RhI(cyclooctadiene) Compounds Bearing N-Donor Ligands
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199901)1999:1<41::aid-ejic41>3.0.co;2-#openalex-snapshot
Aromatic Phosphenium Cations
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199901)1999:1<75::aid-ejic75>3.0.co;2-6openalex-snapshot
[(Trichlorosilyl)dichloroboryl]ethane: Synthesis and Characterisation by Means of Experiment and Theory
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199911)1999:11<1831::aid-ejic1831>3.0.co;2-jopenalex-snapshot
The Hexahydro-closo-hexaborate Dianion [B6H6]2 and Its Derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199911)1999:11<2021::aid-ejic2021>3.0.co;2-uopenalex-snapshot
Aluminium Hydrazides: Reactions oftert-Butylaluminium Chlorides with Dilithium Bis(trimethylsilyl)hydrazide – Formation of Iminoalanes and their Hydrazido Adducts
inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(200003)2000:3<477::aid-ejic477>3.0.co;2-nopenalex-snapshot
Low-Coordinate Arsenic Chemistry: Studies of Amino(iminoarsanes) Using UV Photoelectron Spectroscopy and Density Functional Theory
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199807)1998:7<1403::aid-ejoc1403>3.0.co;2-gopenalex-snapshot
Molecular and Electronic Structure and Gas-Phase Pyrolytic Generation of 7,7′-Dioxasesquinorbornenes
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199807)1998:7<1431::aid-ejoc1431>3.0.co;2-mopenalex-snapshot
First Synthesis and Investigation of Two Hydroxyalkyl-Substituted 2-Tetrazenes
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199812)1998:12<2747::aid-ejoc2747>3.0.co;2-nopenalex-snapshot
Bis(1,3-dithiole) Polymethine Dyes for Third-Order Nonlinear Optics – Synthesis, Electronic Structure, Nonlinear Optical Properties, and Structure-Property Relations
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199901)1999:1<215::aid-ejoc215>3.0.co;2-mopenalex-snapshot
Substituent Effects on the Vinylcyclopropane–Cyclopentene Rearrangement – A Theoretical Study by Restricted and Unrestricted Density Functional Theory
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199907)1999:7<1601::aid-ejoc1601>3.0.co;2-copenalex-snapshot
Spectroscopic and Theoretical Investigations of Monocyclic Dioximes and Dimethoximes with Six-, Eight-, and Ten-Membered Rings
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199911)1999:11<2725::aid-ejoc2725>3.0.co;2-0openalex-snapshot
Intramolecular Cycloaddition/Rearrangement of Alkylidenecyclopropane Nitrones from Palladium(0)-Catalyzed Alkylation of Amino Acid Derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199911)1999:11<2893::aid-ejoc2893>3.0.co;2-topenalex-snapshot
Solvent Effect on the Protonation of Acetylene and Ethylene – Continuum Solvent Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(200001)2000:2<313::aid-ejoc313>3.0.co;2-iopenalex-snapshot
UV Photoelectron Spectroscopy Studies of the Products of Thermal Extrusion of Sulfur Dioxide from Benzosultams
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(200002)2000:3<479::aid-ejoc479>3.0.co;2-#openalex-snapshot
Conformation and Stereodynamics of Aliphatic Triisopropylsilanes in Solution and in the Solid State
inferred← citeshttps://doi.org/10.1002/(sici)1099-0739(199604)10:3/4<283::aid-aoc458>3.0.co;2-3openalex-snapshot
Theoretical Studies of Simple Organoboron Compounds: Structures and Stabilities of BC2H4 Isomers
inferred← citeshttps://doi.org/10.1002/(sici)1099-0739(200001)14:1<14::aid-aoc936>3.0.co;2-jopenalex-snapshot
New molecular compound precursor for aluminum chemical vapor deposition
inferred← citeshttps://doi.org/10.1002/(sici)1099-1352(199707/08)10:4<159::aid-jmr359>3.0.co;2-bopenalex-snapshot
A computational study of a host-guest complex
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199602)9:2<87::aid-poc757>3.0.co;2-9openalex-snapshot
Evaluation of intrinsic reaction constants of resonance, field/inductive and polarizability effects through molecular structures subject to protonation
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199604)9:4<203::aid-poc771>3.0.co;2-kopenalex-snapshot
Theoretical and experimental analysis of properties in heterocycles containing the aminosulphonylamino moiety
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199605)9:5<269::aid-poc809>3.0.co;2-7openalex-snapshot
Model calculations on the electrophilic reactivity of fused aromatics. Influence of the OH substituent
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199608)9:8<561::aid-poc812>3.0.co;2-oopenalex-snapshot
Ab initio MO study of benzylic cations?1. Some theoretical parameters related to the resonance demand in the Yukawa-Tsuno equation
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199608)9:8<573::aid-poc817>3.0.co;2-2openalex-snapshot
Ab initio MO study of benzylic cations?2. Steric effects on the resonance interaction and on the resonance demand in the Yukawa-Tsuno equation
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199610)9:10<683::aid-poc840>3.0.co;2-kopenalex-snapshot
Bimolecular nucleophilic displacement at tertiary carbon centers: Aminolyses of 2-cyano-2-propyl and 1-cyanocyclooctyl arenesulfonates
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199610)9:10<711::aid-poc841>3.0.co;2-ropenalex-snapshot
Computational investigations of carbonyl reactions: Comparison between nucleophilic addition versus enolate formation in the reaction of acetaldehyde with hydroxide ion
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199701)10:1<33::aid-poc855>3.0.co;2-iopenalex-snapshot
DFT- and post-HF-study on structure and electronic excitation of acyclic and cyclic sulfur diimides
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199705)10:5<369::aid-poc917>3.0.co;2-iopenalex-snapshot
INCLUSION COMPLEXATION OF CYCLOBIS(PARAQUAT-p-PHENYLENE) AND RELATED CYCLOPHANE DERIVATIVES WITH SUBSTITUTED AROMATICS: COOPERATIVE NON-COVALENT CAVITY AND EXTERNAL INTERACTIONS
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199807)11:7<455::aid-poc998>3.0.co;2-5openalex-snapshot
Rate enhancement of 1,3-dipolar cycloaddition ofN-methylindole: the singular role of Grignard reagents
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(1998110)11:11<763::aid-poc19>3.0.co;2-9openalex-snapshot
Anab initio study of 1-azabicyclo[1.1.0]butyl and isomeric cations
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199812)11:12<857::aid-poc81>3.0.co;2-1openalex-snapshot
Ab initio MO study of benzylic cations. Part 3. Protonated benzoyl derivatives
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199812)11:12<871::aid-poc76>3.0.co;2-oopenalex-snapshot
Solvolysis of isodrin derivatives. Evidence of long-range ?-participation in the stabilization of carbocations
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199902)12:2<95::aid-poc91>3.0.co;2-vopenalex-snapshot
Conformational analysis of the isomers of lewisite
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199903)12:3<176::aid-poc106>3.0.co;2-nopenalex-snapshot
Molecular orbital study of the conformational energies (−ΔG° orA values) of 2-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199903)12:3<240::aid-poc123>3.0.co;2-bopenalex-snapshot
Reaction of methoxide ion with theZ- andE-isomers ofO-methylbenzohydroximoyl cyanide. Theoretical calculations on the conformations of the tetrahedral intermediate
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(199906)12:6<503::aid-poc149>3.0.co;2-2openalex-snapshot
Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors
inferred← citeshttps://doi.org/10.1002/(sici)1099-1395(200003)13:3<176::aid-poc232>3.0.co;2-vopenalex-snapshot
Quantum chemical characterization of cycloaddition reactions between 1,3-butadiene and oxyallyl cations of varying electrophilicity
inferred← citeshttps://doi.org/10.1002/(sici)1520-6343(1997)3:1<1::aid-bspy1>3.0.co;2-copenalex-snapshot
Ultraviolet photoelectron spectral corrections applied to the quantum mechanical evaluation of nucleotide ionization potentials in water-counterion environments: The valence electronic structure of anionic 2′–deoxyadenosine 5′–phosphate
inferred← citeshttps://doi.org/10.1002/(sici)1521-3757(19980202)110:3<347::aid-ange347>3.0.co;2-jopenalex-snapshot
Triphenylphosphonioacetylid: eine mit Isocyaniden isovalenzelektronische Spezies
inferred← citeshttps://doi.org/10.1002/(sici)1521-3757(19990201)111:3<387::aid-ange387>3.0.co;2-2openalex-snapshot
Synthese und Struktur des ersten Tetraazasilafenestrans
inferred← citeshttps://doi.org/10.1002/(sici)1521-3757(19990712)111:13/14<2014::aid-ange2014>3.0.co;2-copenalex-snapshot
Quantenchemische Modelle (Nobel-Vortrag)
inferred← citeshttps://doi.org/10.1002/(sici)1521-3757(19991004)111:19<3051::aid-ange3051>3.0.co;2-7openalex-snapshot
Planar tetrakoordinierter Kohlenstoff in einem neutralen gesättigten Kohlenwasserstoff: theoretischer Entwurf und Charakterisierung
inferred← citeshttps://doi.org/10.1002/(sici)1521-3765(19980904)4:9<1816::aid-chem1816>3.0.co;2-zopenalex-snapshot
The First Theoretical and Experimental Proof of Polythiocarbamatozinc(II) Complexes, Catalysts for Sulfur Vulcanization
inferred← citeshttps://doi.org/10.1002/(sici)1521-3765(19990604)5:6<1936::aid-chem1936>3.0.co;2-topenalex-snapshot
The Formation of the Sulfur Halides SX4 from SX2 and X2: Reaction Enthalpies, Transition States, and Activation Energies for X=F and Cl
inferred← citeshttps://doi.org/10.1002/(sici)1521-3773(20000403)39:7<1320::aid-anie1320>3.0.co;2-eopenalex-snapshot
Pyrone-Like Structures as Novel Oxygen-Based Organic Superbases
inferred← citeshttps://doi.org/10.1002/1096-987x(200008)21:11<909::aid-jcc1>3.0.co;2-6openalex-snapshot
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites
inferred← citeshttps://doi.org/10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-wopenalex-snapshot
Q-Chem 2.0: a high-performanceab initio electronic structure program package
inferred← citeshttps://doi.org/10.1002/1097-0282(2001)61:1<61::aid-bip10047>3.0.co;2-1openalex-snapshot
Ab initio conformational analysis of nucleic acid components: Intrinsic energetic contributions to nucleic acid structure and dynamics
inferred← citeshttps://doi.org/10.1002/1097-0282(2001)61:1<77::aid-bip10062>3.0.co;2-wopenalex-snapshot
A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations inEscherichia coli
inferred← citeshttps://doi.org/10.1002/1097-4555(200007)31:7<595::aid-jrs582>3.0.co;2-9openalex-snapshot
Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5‐fluorouracil
inferred← citeshttps://doi.org/10.1002/1097-4555(200010)31:10<909::aid-jrs616>3.0.co;2-kopenalex-snapshot
Vibrational spectra andab initio calculations on trichloromethanesulphenyl cyanide, CCl3SCN
inferred← citeshttps://doi.org/10.1002/1097-4555(200101)32:1<1::aid-jrs655>3.0.co;2-jopenalex-snapshot
Normal-mode analysis of the Raman-active modes of the anti-tumor agent 6-mercaptopurine
inferred← citeshttps://doi.org/10.1002/1097-4601(2000)32:10<623::aid-kin4>3.0.co;2-8openalex-snapshot
ab initio molecular orbital and density functional analysis of acetylene + O2 reactions with CHEMKIN evaluation
inferred← citeshttps://doi.org/10.1002/1097-4601(2000)32:9<548::aid-kin5>3.0.co;2-popenalex-snapshot
ab initio calculations and thermochemical analysis on C1 atom abstractions of chlorine from chlorocarbons and the reverse alkyl abstractions: Cl2 + R· ↔ Cl· + RCl
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)79:6<350::aid-qua3>3.0.co;2-topenalex-snapshot
Impact sensitivity and activation energy of pyrolysis for tetrazole compounds
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:2<220::aid-qua16>3.0.co;2-xopenalex-snapshot
On the stability and reactivity of C-Si heterofullerenes
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:3<439::aid-qua14>3.0.co;2-oopenalex-snapshot
Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:4/5<1107::aid-qua60>3.0.co;2-topenalex-snapshot
Substituent effects on the physical properties and pKa of aniline
inferred← citeshttps://doi.org/10.1002/1097-461x(2001)81:1<105::aid-qua12>3.0.co;2-7openalex-snapshot
Local and nonlocal density functional calculations of the molecular structure of isomeric thiadiazole monoxides
inferred← citeshttps://doi.org/10.1002/1097-461x(2001)82:2<73::aid-qua1025>3.0.co;2-hopenalex-snapshot
Quantum chemical calculations of geometries and gas-phase deprotonation energies of linear polyyne chains
inferred← citeshttps://doi.org/10.1002/1099-0682(200010)2000:10<2255::aid-ejic2255>3.0.co;2-kopenalex-snapshot
Aluminium Hydrazides: Dimeric Bis(tert-butyl)aluminium Hydrazides withSix-Membered Al2N4 and Five-Membered Al2N3 Heterocycles
inferred← citeshttps://doi.org/10.1002/1099-0682(200012)2000:12<2623::aid-ejic2623>3.0.co;2-aopenalex-snapshot
Asymmetric Halogeno-Bridged Complexes of the Late Transition Metals − A Computational and Experimental Study
inferred← citeshttps://doi.org/10.1002/1099-0682(200102)2001:2<393::aid-ejic393>3.0.co;2-zopenalex-snapshot
Molecular “Floppyness” and the Lewis Acidity of Silanes: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1002/1099-0682(200104)2001:4<925::aid-ejic925>3.0.co;2-nopenalex-snapshot
New Chiral Cyclopentadienylrhenium Lewis Acids Featuring Fluorinated Triarylphosphanes and Enhanced Acceptor Abilities − An Unusual Carbon−Fluorine Bond Activation in a Metal Coordination Sphere
inferred← citeshttps://doi.org/10.1002/1099-0682(200104)2001:4<981::aid-ejic981>3.0.co;2-fopenalex-snapshot
Monomer−Dimer Equilibria of Oxo/Imido Complexes of Heptavalent Rhenium: Theoretical and Spectroscopic Investigations
inferred← citeshttps://doi.org/10.1002/1099-0682(200108)2001:8<2033::aid-ejic2033>3.0.co;2-kopenalex-snapshot
Conformational Preferences of Racemic Ethylene-Bridged Bis(indenyl)-Type Zirconocenes: An ab initio Hartree−Fock Study
inferred← citeshttps://doi.org/10.1002/1099-0682(200209)2002:9<2320::aid-ejic2320>3.0.co;2-eopenalex-snapshot
Phosphacarborane Chemistry: The Synthesis of the Parent Phosphadicarbaboranesnido-7,8,9-PC2B8H11 and [nido-7,8,9-PC2B8H10]−, and Their 10-Cl Derivatives − Analogs of the Cyclopentadienide Anion
inferred← citeshttps://doi.org/10.1002/1099-0690(200006)2000:11<2063::aid-ejoc2063>3.0.co;2-0openalex-snapshot
Structure of Methyl 2-Methylbenzoate: Steric Effect of a Small ortho-Substituent
inferred← citeshttps://doi.org/10.1002/1099-0690(200006)2000:12<2265::aid-ejoc2265>3.0.co;2-copenalex-snapshot
Theoretical Study of 1,3-Dipolar Cycloaddition Reactions with Inverse Electron Demand − A DFT Study of the Lewis Acid Catalyst and Solvent Effects in the Reaction of Nitrones with Vinyl Ethers
inferred← citeshttps://doi.org/10.1002/1099-0690(200007)2000:13<2407::aid-ejoc2407>3.0.co;2-zopenalex-snapshot
Determination ofsyn/anti Isomerism in DCNQI Derivatives by 2D Exchange Spectroscopy: Theoretical Underpinning
inferred← citeshttps://doi.org/10.1002/1099-0690(200101)2001:2<227::aid-ejoc227>3.0.co;2-zopenalex-snapshot
Semibullvalenes and Related Molecules: Ever Closer Approaches to Neutral Homoaromaticity
inferred← citeshttps://doi.org/10.1002/1099-0690(200102)2001:4<793::aid-ejoc793>3.0.co;2-zopenalex-snapshot
Theoretical Study of Amine-Assisted Aminolysis of Penicillins − The Kinetic Role of the Carboxylate Group
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