Quantum Theory Concept

subject area of

• A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails  Academic Article
• CNDO/2 calculations of the electronic structure of the guanine-cytosine base pair: Proton transfer in excited states  Academic Article
• Can one oxidize an atom by reducing the molecule that contains it?  Academic Article
• Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy  Academic Article
• Copper-phthalocyanine based metal–organic interfaces: The effect of fluorination, the substrate, and its symmetry  Academic Article
• Crystallization Force-A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals  Academic Article
• Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study  Academic Article
• Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling  Academic Article
• Dynamical theory of spin relaxation  Academic Article
• Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density  Academic Article
• Implications of Protonation and Substituent Effects for C−O and O−P Bond Cleavage in Phosphate Monoesters  Academic Article
• Isolation, structure determination and cytotoxicity studies of tryptophan alkaloids from an Australian marine sponge Hyrtios sp.  Academic Article
• Models of molecular geometry  Academic Article
• NMR Spectroscopic Evidence for the Intermediacy of XeF3−in XeF2/F−Exchange, Attempted Syntheses and Thermochemistry of XeF3−Salts, and Theoretical Studies of the XeF3−Anion  Academic Article
• Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms  Academic Article
• On the applicability of local softness and hardness  Academic Article
• Pd(OAc)2-Catalyzed C–H Activation/C–O Cyclization: Mechanism, Role of Oxidant—Probed by Density Functional Theory  Academic Article
• Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory  Academic Article
• Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory  Academic Article
• Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study  Academic Article
• Pyrimidine dimer splitting in covalently linked dimer—arylamine systems  Academic Article
• Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting  Academic Article
• Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in Cytochrome c Peroxidase  Academic Article
• Scaling properties of information-theoretic quantities in density functional reactivity theory  Academic Article
• Silanones and Silanethiones from the Reactions of Transient Silylenes with Oxiranes and Thiiranes in Solution. The Direct Detection of Diphenylsilanethione.  Academic Article
• Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements  Conference Paper
• Stability conditions for density functional reactivity theory: An interpretation of the total local hardness  Academic Article
• Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes  Academic Article
• Synthesis and evaluation of new salicylaldehyde-2-picolinylhydrazone Schiff base compounds of Ru(II), Rh(III) and Ir(III) as in vitro antitumor, antibacterial and fluorescence imaging agents  Academic Article
• The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1  Academic Article
• The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials  Academic Article
• Transition State Analysis of Acid-Catalyzed Hydrolysis of an Enol Ether, Enolpyruvylshikimate 3-Phosphate (EPSP)  Academic Article
• Valence-bond quantum Monte Carlo algorithms defined on trees  Academic Article
• Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies  Academic Article