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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
- Man and the Indeterminacies 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
- 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 Cytochrome c Peroxidase 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
- 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