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Low Lying Excited sentence examples within density functional theory

The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation

The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation

Low Lying Excited sentence examples within time dependent density

Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO.

Low Lying Excited sentence examples within low lying excited state

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

Ultrafast processes triggered by one- and two-photon excitation of a photochromic and luminescent hydrazone

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Electronic Structure of RhO2+, Its Ammoniated Complexes (NH3)1-5RhO2+, and Mechanistic Exploration of CH4 Activation by Them.

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations.

Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures

For an ab initio calculation of the magnetic excitations: RelaxSE!

Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand

Majorana and non-Majorana modes in a nanowire in partially proximity to a superconductor

Towards low-energy-light-driven bistable photoswitches: ortho-fluoroaminoazobenzenes

Determination of the Rate Constants of the Reactions Cr + O2 + M → CrO2 + M and Cr + O2 → CrO + O

Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives

Rotational spectroscopic study and astronomical search for propiolamide in Sgr B2(N).

A Facile Strategy to Achieve Large Triplet Gap Based on Excited-State Aromaticity-tunable Five-memebered Ring

Description of the Methylene Amidogene Radical and Its Anion with an Economical Treatment of Correlation Effects Using Density Functional Theory Orbitals.

Nonadiabatic couplings from a variational excited state method based on constrained DFT.

Toward an Accurate Ab Initio Description of Low-Lying Singlet Excited States of Polyenes.

Conductance Switching in an Organometallic Single-Electron Transistor Using Current-Constrained Reduced-Density Matrix Theory.

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

Continuum random-phase approximation for γ transitions between excited states in neutron-rich nuclei

A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex.

Lifetime measurements of excited states in 169,171,173Os: Persistence of anomalous B(E2) ratios in transitional rare earth nuclei in the presence of a decoupled i13/2 valence neutron

Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine

Demystifying the Origin of Vibrational Coherence Transfer Between the S1 and T1 States of the Pt-pop Complex.

Low scaling excited state calculation using block interaction product state

Rare nuclearities in Mn/oxo cluster chemistry: Synthesis and characterization of a mixed-valence {MnII/III11} complex bearing acetate and salicylhydroximate(-3) bridging/chelating ligands

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Photoelectron Spectra of Gd2O2- and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States.

A method of determining molecular excited-states using quantum computation

Spectroscopic properties of the low-lying electronic states and laser cooling feasibility for the SrI molecule

Rydberg entangling gates in silicon

Comparison of an Improved Self-consistent Lower Bound Theory with Lehmann’s Method for Low-lying Eigenvalues

Direct laser cooling schemes for the triatomic SOH and SeOH molecules based on ab initio electronic properties.

Ultrafast photochemistry of a molybdenum carbonyl-nitrosyl complex with a triazacyclononane coligand.

Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins

Tune-out and magic wavelengths of Ba+ ions

On application of deep learning to simplified quantum-classical dynamics in electronically excited states

Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang.

Temperature-dependent direct photodissociation cross sections and rates of AlCl

Study of static and dynamic properties of even-even 14–24O and 38–54Ca in the frame of Random Phase Approximation (RPA) method with different Skyrme parameterizations

Temperature Sensing Based on Thermal Population of Low-Lying 7F Levels of Trivalent Europium ions in GdVO4

Fock-space relativistic coupled cluster study on the RaF molecule promising for the laser cooling.

In-beam γ -ray spectroscopy of P37–42

Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures.

Synthesis of heptanuclear Ni4Dy3 coordination aggregate using tridentate ligand: X-ray structure, magnetism and theoretical studies

Reply to comment on ‘The 5d → 6p photoabsorption spectra of Pb II and Bi III: evidence of excited states’ by A. N. Ryabtsev

Effects of low-lying excitations in pentalene and its derivatives in singlet fission: a model exact and density matrix renormalisation group study

Water hydrogen-bonding effects on the ground and low-lying excited states of dipyridyl isomers

Highly Efficient Far-Red/NIR-Absorbing Neutral Ir(III) Complex Micelles for Potent Photodynamic/Photothermal Therapy.

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