Quantum Theory PubMed MeSh Term

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subject area of

2,6-Diacylnaphthalene-1,8:4,5-Bis(dicarboximides): Synthesis, Reduction Potentials, and Core Extension Journal Article
Alignment, Vibronic Level Splitting, and Coherent Coupling Effects on the Pump-Probe Polarization Anisotropy Journal Article
Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step Journal Article
Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States Journal Article
Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels Journal Article
Cold State-Selected Molecular Collisions and Reactions Journal Article
Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials Journal Article
Competition between electron transfer, trapping, and recombination in CdS nanorod-hydrogenase complexes Journal Article
Computational exploration of heterolytic halogen-carbon bond scission photoreactions in ruthenium polypyridyl complexes. Journal Article
Controlling electron transfer through the manipulation of structure and ligand-based torsional motions: a computational exploration of ruthenium donor-acceptor systems using density functional theory. Journal Article
Coupling between protein and reaction dynamics in enzymatic processes: Application of Grote-Hynes theory to catechol O-methyltransferase Journal Article
Detectivity enhancement in quantum well infrared photodetectors utilizing a photonic crystal slab resonator Journal Article
Direct Detection of Products from the Pyrolysis of 2-Phenethyl Phenyl Ether Journal Article
Dissociative excitation transfer in the reaction of O-2(a(1)Delta(g)) with OH-(H2O)(1,2) clusters Journal Article
Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach Journal Article
Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution Journal Article
Electric field fluctuations drive vibrational dephasing in water Journal Article
Electronic and Vibronic Contributions to Two-Photon Absorption in Donor-Acceptor-Donor Squaraine Chromophores Journal Article
Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer Journal Article
Electronic resonance with anticorrelated pigment vibrations drives photosynthetic energy transfer outside the adiabatic framework Journal Article
Excited State Electronic Landscape of mPlum Revealed by Two-Dimensional Double Quantum Coherence Spectroscopy Journal Article
Experimental and Theoretical Study of the Atmospheric Chemistry and Global Warming Potential of SO₂F₂ Journal Article
Experimental and Theoretical Study of the OH Vibrational Spectra and Overtone Chemistry of Gas-Phase Vinylacetic Acid Journal Article
Experimental and theoretical investigations of the inelastic and reactive scattering dynamics of O(³P)+D₂ Journal Article
Exploiting Charge-Transfer States for Maximizing Intersystem Crossing Yields in Organic Photoredox Catalysts Journal Article
Far-Red Emission of mPlum Fluorescent Protein Results from Excited-State Interconversion between Chromophore Hydrogen-Bonding States Journal Article
Gas-Phase Experiments on Au(III) Photochemistry Journal Article
Gas-Phase Reactions of Microsolvated Fluoride Ions: An Investigation of Different Solvents Journal Article
Glycosyl Cross-Coupling of Anomeric Nucleophiles: Scope, Mechanism, and Applications in the Synthesis of Aryl C-Glycosides Journal Article
Glyoxal and Methylglyoxal Setschenow Salting Constants in Sulfate, Nitrate, and Chloride Solutions: Measurements and Gibbs Energies Journal Article
Infrared spectroscopy of hydrated naphthalene cluster anions Journal Article
Intramolecular Charge Transfer and Ion Pairing in N,N-Diaryl Dihydrophenazine Photoredox Catalysts for Efficient Organocatalyzed Atom Transfer Radical Polymerization Journal Article
Intramolecular Hydrogen Bonding in Methyl Lactate Journal Article
Investigation of 3-fragment photodissociation of O-3 at 193.4 and 157.6 nm by coincident measurements Journal Article
Light stability of pyrazolotriazole azamethine dyes at oil/aqueous interfaces Journal Article
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics Journal Article
Mechanism of Cdc25B Phosphatase with the Small Molecule Substrate p-Nitrophenyl Phosphate from QM/MM-MFEP Calculations Journal Article
Mechanism of Homogeneous Reduction of CO₂ by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization Journal Article
Mechanistic Basis for High Stereoselectivity and Broad Substrate Scope in the (salen)Co(III)-Catalyzed Hydrolytic Kinetic Resolution Journal Article
Multireference configuration interaction and perturbation theory without reduced density matrices Journal Article
Nonadiabatic trajectory studies of NaI(H(2)O)(n) photodissociation dynamics Journal Article
Photochemical Formation of Hydroxyl Radical from Effluent Organic Matter Journal Article
Photodissociation Dynamics of the Thiophenoxy Radical at 248, 193, and 157 nm Journal Article
Photodissociation Spectroscopy of the Anionic Copper Nitrate Association Complex Cu(NO3)(3)(-) Journal Article
Photoinduced Intramolecular Electron Transfer in Conjugated Perylene Bisimide-Dithienothiophene Systems: A Comparative Study of a Small Molecule and a Polymer Journal Article
Poly(aryleneethynylene)s: Properties, Applications and Synthesis Through Alkyne Metathesis Journal Article
Product-state-resolved dynamics of the elementary reaction of atomic oxygen with molecular hydrogen, O(³P) + D₂ → OD(X²Π) + D Journal Article
Production of Photo-oxidants by Dissolved Organic Matter During UV Water Treatment Journal Article
Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory Journal Article
Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran Journal Article
Quantum yields of OH, HO2 and NO3 in the UV photolysis of HO2NO2 Journal Article
Re-evaluating the Role of Sterics and Electronic Coupling in Determining the Open-Circuit Voltage of Organic Solar Cells Journal Article
Search for Quantum Black Hole Production in High-Invariant-Mass Lepton plus Jet Final States Using pp Collisions at √s=8 TeV and the ATLAS Detector Journal Article
Simulations of inorganic-bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities Journal Article
Simultaneous Two-Hydrogen Transfer as a Mechanism for Efficient CO₂ Reduction Journal Article
Singlet fission in pentacene through multi-exciton quantum states Journal Article
Spectroscopy and Photochemistry of Sodium Chromate Ester Cluster Ions Journal Article
Structural Diversity of Copper-CO₂ Complexes: Infrared Spectra and Structures of [Cu(CO₂)_n]^- Clusters Journal Article
Structure-Property Relationships for Tailoring Phenoxazines as Reducing Photoredox Catalysts Journal Article
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations Journal Article
The importance of imagination (or lack thereof) in artificial, human and quantum decision making Journal Article
Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran Journal Article
Toward Learned Chemical Perception of Force Field Typing Rules Journal Article
Using coherence to enhance function in chemical and biophysical systems Journal Article
Will water act as a photocatalyst for cluster phase chemical reactions? Vibrational overtone-induced dehydration reaction of methanediol Journal Article
n-Dopants Based on Dimers of Benzimidazoline Radicals: Structures and Mechanism of Redox Reactions Journal Article
n-Type Organic Semiconductors in Organic Electronics Journal Article

broader concept

Nuclear Physics PubMed MeSh Term

narrower concept

Density Functional Theory PubMed MeSh Term