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 Conferences
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails Journal Articles
Archetypal dynamics, emergent situations, and the reality game. Journal Articles
CNDO/2 calculations of the electronic structure of the guanine-cytosine base pair: Proton transfer in excited states Journal Articles
Can one oxidize an atom by reducing the molecule that contains it? Journal Articles
Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy Journal Articles
Copper-phthalocyanine based metal–organic interfaces: The effect of fluorination, the substrate, and its symmetry Journal Articles
Crystallization Force—A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals Journal Articles
Displacement of Cu(II) by Ag(I) in Solvated Metal Sulfides. A DFT and AIM Computational Study Journal Articles
Drug release by pH-responsive molecular tweezers: Atomistic details from molecular modeling Journal Articles
Dynamical theory of spin relaxation Journal Articles
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry Journal Articles
Fast density matrix‐based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld‐I partitioning of the electron density Journal Articles
Implications of Protonation and Substituent Effects for C−O and O−P Bond Cleavage in Phosphate Monoesters Journal Articles
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 Journal Articles
Natural orbital Fukui function and application in understanding cycloaddition reaction mechanisms Journal Articles
Nine questions on energy decomposition analysis Journal Articles
On the applicability of local softness and hardness Journal Articles
Pd(OAc)₂-Catalyzed C–H Activation/C–O Cyclization: Mechanism, Role of Oxidant—Probed by Density Functional Theory Journal Articles
Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory Journal Articles
Polydimethylsiloxane-air partition ratios for semi-volatile organic compounds by GC-based measurement and COSMO-RS estimation: Rapid measurements and accurate modelling Journal Articles
Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory Journal Articles
Probing Local Structure in Zeolite Frameworks: Ultrahigh-Field NMR Measurements and Accurate First-Principles Calculations of Zeolite ²⁹Si Magnetic Shielding Tensors Journal Articles
Protonolysis of the Hg−C Bond of Chloromethylmercury and Dimethylmercury. A DFT and QTAIM Study Journal Articles
Quantum Mechanics/Molecular Mechanics Restrained Electrostatic Potential Fitting Journal Articles
Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase Journal Articles
Quantum-like decreased embryogenesis time with increased cold exposure time Journal Articles
Scaling properties of information-theoretic quantities in density functional reactivity theory Journal Articles
Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements Conferences
Stability conditions for density functional reactivity theory: An interpretation of the total local hardness Journal Articles
Structural and physiological responses of Halodule wrightii to ocean acidification Journal Articles
Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes Journal Articles
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 Journal Articles
The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1 Journal Articles
The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials Journal Articles
Transition State Analysis of Acid-Catalyzed Hydrolysis of an Enol Ether, Enolpyruvylshikimate 3-Phosphate (EPSP) Journal Articles
Valence-bond quantum Monte Carlo algorithms defined on trees Journal Articles
Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies Journal Articles