Quantum Theory Concept

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A double quantum 129Xe NMR experiment for probing xenon in multiply-occupied cavities of solid-state inclusion compounds Conference Paper
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails Academic Article
Archetypal dynamics, emergent situations, and the reality game. 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
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
Nine questions on energy decomposition analysis 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
Polydimethylsiloxane-air partition ratios for semi-volatile organic compounds by GC-based measurement and COSMO-RS estimation: Rapid measurements and accurate modelling Academic Article
Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory Academic Article
Probing Local Structure in Zeolite Frameworks: Ultrahigh-Field NMR Measurements and Accurate First-Principles Calculations of Zeolite ²⁹Si Magnetic Shielding Tensors Academic Article
Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study 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 CytochromecPeroxidase Academic Article
Quantum-like decreased embryogenesis time with increased cold exposure time 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
Structural and physiological responses of Halodule wrightii to ocean acidification 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