Search Results - "INTRAMOLECULAR proton transfer reactions"

1

Academic Journal

Spectral widths and Stokes shifts in InP-based quantum dots.

Authors: Cavanaugh, Paul, Wang, Xudong, Bautista, Maria J., Jen-La Plante, Ilan, Kelley, David F.

Source: Journal of Chemical Physics; 10/7/2023, Vol. 159 Issue 13, p1-14, 14p

Subject Terms: STOKES shift, QUANTUM dots, ANGULAR momentum (Mechanics), INTRAMOLECULAR proton transfer reactions, EXCITON theory, ZINC selenide

2

Academic Journal

Electronic-state chaos, intramolecular electronic energy redistribution, and chemical bonding in persisting multidimensional nonadiabatic systems.

Authors: Takatsuka, Kazuo, Arasaki, Yasuki

Source: Journal of Chemical Physics; 8/21/2023, Vol. 159 Issue 7, p1-21, 21p

Subject Terms: VIBRATIONAL redistribution (Molecular physics), CHEMICAL bonds, QUANTUM chaos, NATURAL orbitals, NUCLEAR energy, INTRAMOLECULAR proton transfer reactions

3

Academic Journal

Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H2+ + He collisions on accurate ab initio two-state diabatic potential energy surfaces.

Authors: Naskar, Koushik, Ghosh, Sandip, Adhikari, Satrajit, Baer, Michael, Sathyamurthy, Narayanasami

Source: Journal of Chemical Physics; 7/21/2023, Vol. 159 Issue 3, p1-12, 12p

Subject Terms: POTENTIAL energy surfaces, WAVE packets, INTRAMOLECULAR proton transfer reactions, QUANTUM numbers, PROTONS

4

Academic Journal

Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules.

Authors: Artiukhin, Denis G., Godtliebsen, Ian H., Schmitz, Gunnar, Christiansen, Ove

Source: Journal of Chemical Physics; 7/14/2023, Vol. 159 Issue 2, p1-12, 12p

Subject Terms: POTENTIAL energy surfaces, KRIGING, MOLECULAR size, VIBRATIONAL spectra, ROOT-mean-squares, INTRAMOLECULAR proton transfer reactions

5

Academic Journal

Vibrational Kinetics of NO and N2 in the Earth's Middle Atmosphere During GLE69 on January 20, 2005.

Authors: Kirillov, A. S.¹ (AUTHOR) kirillov@pgia.ru, Belakhovsky, V. B.¹ (AUTHOR), Maurchev, E. A.¹ (AUTHOR), Balabin, Yu.V.¹ (AUTHOR), Germanenko, A. V.¹ (AUTHOR), Gvozdevsky, B. B.¹ (AUTHOR)

Source: Journal of Geophysical Research. Atmospheres. Sep2023, Vol. 128 Issue 17, p1-18. 18p.

Subject Terms: *Middle atmosphere, Nuclear reactions, Electronic excitation, Energy transfer, Charge exchange, Intramolecular proton transfer reactions

6

Academic Journal

High-level studies of the singlet states of quadricyclane, including analysis of a new experimental vacuum ultraviolet absorption spectrum by configuration interaction and density functional calculations.

Authors: Palmer, Michael H., Hoffmann, Søren Vrønning, Jones, Nykola C., Coreno, Marcello, de Simone, Monica, Grazioli, Cesare, Aitken, R. Alan, Peureux, Coralyse

Source: Journal of Chemical Physics; 6/21/2023, Vol. 158 Issue 23, p1-12, 12p

Subject Terms: ULTRAVIOLET spectra, ABSORPTION spectra, DENSITY functionals, RYDBERG states, FAR ultraviolet radiation, INTRAMOLECULAR proton transfer reactions

7

Academic Journal

Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect.

Authors: Hassani, Majid, Mallon, Christopher J., Monzy, Judith N., Schmitz, Andrew J., Brewer, Scott H., Fenlon, Edward E., Tucker, Matthew J.

Source: Journal of Chemical Physics; 6/14/2023, Vol. 158 Issue 22, p1-11, 11p

Subject Terms: VIBRATIONAL redistribution (Molecular physics), ENERGY dissipation, ENERGY transfer, PROTEIN engineering, ATOMS, INTRAMOLECULAR proton transfer reactions

8

Academic Journal

Understanding remarkably high triplet quantum yield in thione analogs of perylenediimide: A detailed theoretical study.

Authors: Ahmed, Raka, Manna, Arun K.

Source: Journal of Chemical Physics; 6/7/2023, Vol. 158 Issue 21, p1-8, 8p

Subject Terms: SPIN-orbit coupling, OPTICAL devices, LIGHT absorption, ELECTRONIC structure, CHEMICAL stability, DELAYED fluorescence, INTRAMOLECULAR proton transfer reactions

9

Academic Journal

CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H⁺) at 453 nm.

Authors: Soto, Juan, Peláez, Daniel, Algarra, Manuel

Source: Journal of Chemical Physics; 5/28/2023, Vol. 158 Issue 20, p1-10, 10p

Subject Terms: ELECTRONIC structure, PHOTOCHEMISTRY, INTRAMOLECULAR proton transfer reactions, RADICAL cations, EXCITED states, APROTIC solvents, PHOTODISSOCIATION

10

Academic Journal

Electronic Born–Oppenheimer approximation in nuclear-electronic orbital dynamics.

Authors: Li, Tao E., Hammes-Schiffer, Sharon

Source: Journal of Chemical Physics; 3/21/2023, Vol. 158 Issue 11, p1-11, 11p

Subject Terms: BORN-Oppenheimer approximation, INTRAMOLECULAR proton transfer reactions, TIME-dependent density functional theory, QUANTUM theory, GEOMETRIC quantization, NUCLEAR density

11

Academic Journal

UV photoreaction pathways of acetylacetaldehyde trapped in cryogenic matrices.

Authors: Rousselot-Pailley, P., Mascetti, J., Pizzo, A., Aupetit, C., Sobanska, S., Coussan, S.

Source: Journal of Chemical Physics; 2/28/2023, Vol. 158 Issue 8, p1-11, 11p

Subject Terms: INTRAMOLECULAR proton transfer reactions, PHOTOCHEMISTRY, FOURIER transform infrared spectroscopy, MALONDIALDEHYDE, ACETYLACETONE, ISOMERS

12

Academic Journal

The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces.

Authors: Manzhos, Sergei, Ihara, Manabu

Source: Journal of Chemical Physics; 1/28/2023, Vol. 158 Issue 4, p1-12, 12p

Subject Terms: POTENTIAL energy surfaces, KRIGING, COMPUTATIONAL chemistry, DENSITY functionals, GAUSSIAN distribution, INTRAMOLECULAR proton transfer reactions

13

Academic Journal

Excited-state resonance Raman spectroscopy probes the sequential two-photon excitation mechanism of a photochromic molecular switch.

Authors: Burns, Kristen H., Quincy, Timothy J., Elles, Christopher G.

Source: Journal of Chemical Physics; 12/21/2022, Vol. 157 Issue 23, p1-11, 11p

Subject Terms: RESONANCE Raman spectroscopy, RESONANCE Raman effect, MOLECULAR switches, POTENTIAL energy surfaces, RAMAN scattering, INTRAMOLECULAR proton transfer reactions, EXCITED states

14

Academic Journal

Special quasirandom structures description of the local structure of disordered Bi0.5K0.5TiO3.

Authors: Jiang, Bo, Lin, De-Ye, Wang, Xin, Selbach, Sverre M., Page, Katharine

Source: Journal of Applied Physics; 12/14/2022, Vol. 132 Issue 22, p1-9, 9p

Subject Terms: MONTE Carlo method, DISTRIBUTION (Probability theory), INTRAMOLECULAR proton transfer reactions, RELAXOR ferroelectrics, DENSITY functional theory, SOLID solutions

15

Academic Journal

Strategic design of an NIR probe for viscosity imaging in inflammatory and non-alcoholic steatohepatitis mice.

Authors: Ma, Yaogeng, Li, Min, Sun, Huilin, Ge, Jing-Yuan, Bai, Yang, Qiu, Lin, Wu, Xuan, Chen, Jiuxi, Chen, Zhongyan

Source: Chemical Communications; 12/7/2023, Vol. 59 Issue 94, p14025-14028, 4p

Subject Terms: NON-alcoholic fatty liver disease, INTRAMOLECULAR proton transfer reactions, VISCOSITY, STOKES shift, FLUORESCENT probes, MICE

16

Academic Journal

Development of a Gold Nanoparticle-catalyzed "Off–On" Fluorescence Probe for Determination of Uric Acid in Urine Samples.

Authors: Khezri, Soma, Rahimpou, Elaheh, Jouyban, Abolghasem

Source: Plasmonics; Dec2023, Vol. 18 Issue 6, p2117-2124, 8p

Subject Terms: URIC acid, FLUORESCENCE, ACID analysis, GOLD nanoparticles, URINALYSIS, URINE, INTRAMOLECULAR proton transfer reactions

17

Academic Journal

The geometrical isomer effect on the structures and photophysical properties of small molecular fluorophores.

Authors: Wu, Dong-En, Guo, Qing-Hui

Source: Research on Chemical Intermediates; Dec2023, Vol. 49 Issue 12, p5595-5611, 17p

Subject Terms: TIME-dependent density functional theory, ISOMERS, FRONTIER orbitals, FLUOROPHORES, ELECTRON donors, INTRAMOLECULAR proton transfer reactions, ELECTRON transitions

18

Academic Journal

Quantum chemical study of tautomeric equilibriums, intramolecular hydrogen bonds, and π-electron delocalization in the first singlet and triplet excited states of 2-selenoformyl-3-thioxo-propionaldehyde.

Authors: Rafat, Ramin, Nakhaei, Ebrahim, Zargari, Farshid, Gorgichi, Faezeh, Nowroozi, Alireza

Source: Journal of Sulfur Chemistry; Dec2023, Vol. 44 Issue 4, p432-446, 15p

Subject Terms: HYDROGEN bonding, INTRAMOLECULAR proton transfer reactions, TAUTOMERISM, ELECTRON mobility, EQUILIBRIUM, STRUCTURAL stability

19

Academic Journal

An Activatable Near‐Infrared Fluorescent Probe for Precise Detection of the Pulmonary Metastatic Tumors: A Traditional Molecule Having a Stunning Turn.

Authors: Jia, Qian, Zhang, Ruili, Yan, Haohao, Feng, Yanbin, Sun, Fang, Yang, Zuo, Qiao, Chaoqiang, Mou, Xiaocheng, Tian, Jie, Wang, Zhongliang

Source: Angewandte Chemie; 11/27/2023, Vol. 135 Issue 48, p1-7, 7p

Subject Terms: FLUORESCENT probes, INTRAMOLECULAR proton transfer reactions, PHOTOTHERMAL effect, LUNG tumors, DOPING agents (Chemistry), INTERMOLECULAR interactions, CALCIUM phosphate

20

Academic Journal

Exploring Efficient Blue Thermally Activated Delayed Fluorescence Emitters by Constructing Intramolecular Hydrogen Bonds.

Authors: Fang, Jingxian, Liu, Zhangshan, Li, Jinshi, Zhuang, Ning, Yang, Dezhi, Ma, Dongge, Tang, Ben Zhong, Zhao, Zujin

Source: Advanced Optical Materials; 11/20/2023, Vol. 11 Issue 22, p1-8, 8p

Subject Terms: DELAYED fluorescence, HYDROGEN bonding, INTRAMOLECULAR proton transfer reactions, LIGHT emitting diodes

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