about
Many-electron artificial atomsMathematical Problems in the Complete Quantum Predictions of Chemical PhenomenaWave and Reaction Operators in the Quantum Theory of Many-Particle SystemsUnprocessed viral DNA could be the primary target of the HIV-1 integrase inhibitor raltegravirSelf‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic OrbitalsSelf‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic MoleculesLocalized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston‐Ruedenberg and Boys localization methodsOn the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitalsInfrared spectroscopy of ionized corannulene in the gas phaseElectronic Population Analysis on LCAO–MO Molecular Wave Functions. IModels of fragmentations induced by electron attachment to protonated peptides.Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.Multiresolution quantum chemistry: basic theory and initial applications.Anion-pi interactions.Lanthanide-IMAC enrichment of carbohydrates and polyols.Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.Density-functional expansion methods: generalization of the auxiliary basis.Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensityApplication of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsHigh-level theoretical study of the NO dimer and tetramer: has the tetramer been observed?Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential.The kernel energy method of quantum mechanical approximation carried to fourth-order terms.Calculated interactions of a nitro group with aromatic rings of crystalline picryl bromideRadicalization and Radical Catalysis of Biomass Sugars: Insights from First-principles Studies.Kernel energy method applied to vesicular stomatitis virus nucleoprotein.The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field.Protoribosome by quantum kernel energy methodCalculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy methodElectrolytic synthesis of aqueous aluminum nanoclusters and in situ characterization by femtosecond Raman spectroscopy and computations.Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2,3-d:6,5-d'] dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone.Theoretical prediction of drug-receptor interactions.Quantum kernel applications in medicinal chemistry.Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory.Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots.Quantum-chemistry descriptors for photosensitizers based on macrocycles.Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems.Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state.A Comparative Study of Chromatographic Behavior and Lipophilicity of Selected Imidazoline Derivatives.
P2860
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P2860
description
1951 nî lūn-bûn
@nan
1951 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
1951 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
1951年の論文
@ja
1951年論文
@yue
1951年論文
@zh-hant
1951年論文
@zh-hk
1951年論文
@zh-mo
1951年論文
@zh-tw
1951年论文
@wuu
name
New Developments in Molecular Orbital Theory
@ast
New Developments in Molecular Orbital Theory
@en
New Developments in Molecular Orbital Theory
@en-gb
type
label
New Developments in Molecular Orbital Theory
@ast
New Developments in Molecular Orbital Theory
@en
New Developments in Molecular Orbital Theory
@en-gb
prefLabel
New Developments in Molecular Orbital Theory
@ast
New Developments in Molecular Orbital Theory
@en
New Developments in Molecular Orbital Theory
@en-gb
P3181
P356
P1476
New Developments in Molecular Orbital Theory
@en
P2093
C. C. J. Roothaan
P3181
P356
10.1103/REVMODPHYS.23.69
P577
1951-04-01T00:00:00Z