sameAs
Reconstruction of the (011) surface on alpha-quartz: a semiclassical Ab initio molecular dynamics studyVariational configuration interaction methods and comparison with perturbation theoryConfiguration interaction calculations on the nitrogen moleculeWhy isoguanine and isocytosine are not the components of the genetic codeOn the genesis of a theoryTheoretical approach to reactions of polyatomic moleculesImmersive virtual reality in computational chemistry: Applications to the analysis of QM and MM dataA Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated SystemsResidue Mutations in [Fe-Fe]-hydrogenase Impedes O(2) Binding: A QM/MM Investigation.Exploring protein energy landscapes with hierarchical clustering.Quantum Chemical Study of the Mechanism of Action of Vitamin K Carboxylase in Solvent.[Fe-Fe]-hydrogenase Reactivated by Residue Mutations as Bridging Carbonyl Rearranges: A QM/MM Study.Computational Modeling of Inclusion Complexes of β-Cyclodextrin with enantiomers of Salsolinol, N-Methyl-Salsolinol, and 1-Benzyl-Tetrahydroisoquinoline.Inactivation of [Fe-Fe]-Hydrogenase by O(2). Thermodynamics and Frontier Molecular Orbitals Analyses.Molecular Determinants for Ligand Binding at Serotonin 5-HT2A and 5-HT2C GPCRs: Experimental Affinity Results Analyzed by Molecular Modeling and Ligand Docking StudiesSimple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.Human Serotonin 5-HT2C G Protein-Coupled Receptor Homology Model from the β2 Adrenoceptor Structure: Ligand Docking and Mutagenesis Studies.Relative Stabilities of Transition States Determine Diastereocontrol in Sulfur Ylide Additions onto Chiral N-Sulfinyl Imines.The Role of Aromatic Residues in Stabilizing the Secondary and Tertiary Structure of Avian Pancreatic Polypeptide.Quantum Mechanics Approaches to Drug Research in the Era of Structural ChemogenomicsGeneralized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.Evaluation of methods to cap molecular fragments in calculating energies of interaction in avian pancreatic polypeptide.Water: How to evaluate its contribution in protein-ligand interactionsQuantum chemical calculation of exchange interactions in supramolecularly arrangedN,N′-dioxy-2,6-diazaadamantane organic biradicalFirst-principle calculations for the active centers in vanadium-containing chloroperoxidase and its functional models: Geometrical and spectral propertiesDarmstadtium, roentgenium, and copernicium form strong bonds with cyanideNew complete orthonormal sets of exponential-type orbitals and their application to translation of Slater orbitalsSTOP: A slater-type orbital package for molecular electronic structure determinationFour-center integrals for Gaussian and exponential functionsOn the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion methodEvaluation of expansion coefficients for translation of Slater-type orbitals using complete orthonormal sets of exponential-type functionsOn the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. III. Auxiliary functions andOn the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. IV. Use of recurrence relations for basic two-center overlap and hybrid integralsEvaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals with integer and noninteger principal quantum numbersComment on ?Computation of Two-Center Coulomb Integrals over Slater-Type Orbitals Using Elliptical Coordinates?Transformation between Cartesian and pure spherical harmonic GaussiansThe prism algorithm for two-electron integralsA generalized non-muffin-tin theory of band structureWilliam Nunn Lipscomb, Jr. Curriculum VitaeFourteen easy lessons in density functional theory
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Curcumin- and natural extract-loaded nanofibres for potential treatment of lung and breast cancer: in vitro efficacy evaluation.Binding of nucleobases with graphene and carbon nanotube: a review of computational studies.Computational analysis of the glutamate receptor gene family of Arabidopsis thaliana.Metallic-covalent bonding conversion and thermoelectric properties of Al-based icosahedral quasicrystals and approximants.Dynamical study, hydrogen bond analysis, and constant pH simulations of the beta carbonic anhydrase of Methanobacterium thermoautotrophicum.Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation.Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties.Quantum chemical assessment of the binding energy of CuO+.Can tautomerization of the A·T Watson-Crick base pair via double proton transfer provoke point mutations during DNA replication? A comprehensive QM and QTAIM analysis.Gas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study.PEG-coumarin nanoaggregates as π-π stacking derived small molecule lipophile containing self-assemblies for anti-tumour drug delivery.Why the tautomerization of the G·C Watson-Crick base pair via the DPT does not cause point mutations during DNA replication? QM and QTAIM comprehensive analysis.Hybrid MC/QC simulations of water-assisted proton transfer in nucleosides. Guanosine and its analog acyclovir.The nature of the transition mismatches with Watson-Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem.The physicochemical essence of the purine·pyrimidine transition mismatches with Watson-Crick geometry in DNA: A·C* versa A*·C. A QM and QTAIM atomistic understanding.The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory.Molecular dynamic simulation and DFT study on the Drug-DNA interaction; Crocetin as an anti-cancer and DNA nanostructure model.Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagentDocking and DFT studies on ligand binding to Quercetin 2,3-dioxygenaseDensity-Functional Theory forf-Electron Systems: Theα−γPhase Transition in CeriumPotential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approachNew Real-Coded Genetic Algorithm Operators for Minimization of Molecular Potential Energy Function
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P2860
description
Fachzeitschrift
@de
journal
@en
revista científica
@es
rivista scientifica
@it
videnskabeligt tidsskrift
@da
vědecký časopis
@cs
wetenschappelijk tijdschrift van John Wiley & Sons
@nl
مجلة
@ar
वैज्ञानिक पत्रिका
@hi
name
International Journal of Quantum Chemistry
@ast
International Journal of Quantum Chemistry
@da
International Journal of Quantum Chemistry
@de
International Journal of Quantum Chemistry
@en
International Journal of Quantum Chemistry
@es
International Journal of Quantum Chemistry
@fi
International Journal of Quantum Chemistry
@fo
International Journal of Quantum Chemistry
@fr
International Journal of Quantum Chemistry
@is
International Journal of Quantum Chemistry
@it
type
label
International Journal of Quantum Chemistry
@ast
International Journal of Quantum Chemistry
@da
International Journal of Quantum Chemistry
@de
International Journal of Quantum Chemistry
@en
International Journal of Quantum Chemistry
@es
International Journal of Quantum Chemistry
@fi
International Journal of Quantum Chemistry
@fo
International Journal of Quantum Chemistry
@fr
International Journal of Quantum Chemistry
@is
International Journal of Quantum Chemistry
@it
prefLabel
International Journal of Quantum Chemistry
@ast
International Journal of Quantum Chemistry
@da
International Journal of Quantum Chemistry
@de
International Journal of Quantum Chemistry
@en
International Journal of Quantum Chemistry
@es
International Journal of Quantum Chemistry
@fi
International Journal of Quantum Chemistry
@fo
International Journal of Quantum Chemistry
@fr
International Journal of Quantum Chemistry
@is
International Journal of Quantum Chemistry
@it
P243
P3181
P356
P646
P1055
P1156
P1159
P1160
Int. J. Quant. Chem.
P123
P1277
P1476
International Journal of Quantum Chemistry
@en
P236
P243
P3181
P356
10.1002/(ISSN)1097-461X