Výsledky vyhľadávania - "POTENTIAL energy surfaces"

Non-equilibrium lifetimes of DNA under electronic current in a molecular junction.

Autori: Lawn, Julian A. Davis, Nicholas S. Kosov, Daniel S.

Zdroj: Journal of Chemical Physics. 11/21/2025, Vol. 163 Issue 19, p1-8. 8p.

Predmety: *POTENTIAL energy surfaces, *DEGREES of freedom, *ENERGY dissipation, *VISCOSITY, *ELECTRIC currents

A numerically exact calculation of vibration–rotation–tunneling levels of water dimer on a new accurate potential energy surface: Achieving sub-cm⁻¹ accuracy from the terahertz to the infrared.

Autori: Wang, Xiao-Gang Yang, Shuo Carrington Jr., Tucker a ďalší

Zdroj: Journal of Chemical Physics. 10/14/2025, Vol. 163 Issue 14, p1-20. 20p.

Predmety: *POTENTIAL energy surfaces, *QUANTUM tunneling, *APPROXIMATION theory, *PREDISSOCIATION (Chemistry), *ARTIFICIAL neural networks

The energy landscape of folding in n-C14H30 described by a machine-learned potential.

Autori: Allison, Thomas C. Bowman, Joel M. Houston, Paul L. a ďalší

Zdroj: Journal of Chemical Physics. 9/14/2025, Vol. 163 Issue 10, p1-14. 14p.

Predmety: *DENSITY functional theory, *POTENTIAL energy surfaces, *GAUCHE conformations, *ISOMERS, *QUANTUM mechanics

Propargyl (∙C3H3) and butadienyl (∙i-C4H5) radical–radical reactions well-skipping to vinylcyclopentadienyl radical and toluene: A theoretical and kinetic modeling study.

Autori: Gao, Jiao Li, Yanbo Shang, Yanlei a ďalší

Zdroj: Journal of Chemical Physics. 9/7/2025, Vol. 163 Issue 9, p1-14. 14p.

Predmety: *POTENTIAL energy surfaces, *REACTION mechanisms (Chemistry), *PHASE space, *POLYCYCLIC aromatic hydrocarbons, *CHEMICAL kinetics

State-specific dissociation dynamics on a global potential energy surface of N(⁴Su) + C2(a³Πu): Machine learning-driven molecular simulations.

Autori: Zhang, Jia-Rui Zhang, Hong Cheng, Xin-Lu

Zdroj: Journal of Chemical Physics. 8/28/2025, Vol. 163 Issue 8, p1-10. 10p.

Predmety: *POTENTIAL energy surfaces, *MOLECULAR dynamics, *MACHINE learning, *DISSOCIATION (Chemistry), *RATE coefficients (Chemistry)

High-energy reaction dynamics of O3.

Autori: Wang, Jingchun San Vicente Veliz, Juan Carlos Upadhyay, Meenu a ďalší

Zdroj: Journal of Chemical Physics. 8/21/2025, Vol. 163 Issue 7, p1-14. 14p.

Predmety: *PARTICLE physics, *POTENTIAL energy surfaces, *HYPERSONIC flow, *GAS flow, *AERODYNAMICS

State-to-state dynamics of H + LiHe⁺ (v = 0, j = 0) → LiH⁺ + He reaction.

Autori: Rawat, Ajay Mohan Singh Mahapatra, Susanta

Zdroj: Journal of Chemical Physics. 8/14/2025, Vol. 163 Issue 6, p1-8. 8p.

Predmety: *EXERGONIC reactions, *POTENTIAL energy surfaces, *ANGULAR momentum (Mechanics), *LITHIUM, *QUANTUM mechanics

UV photodissociation of oxygen dimer cation O4⁺ studied by an ion imaging technique and theoretical calculations.

Autori: Watabe, Yu Koshiba, Takumi Ito, Yuri a ďalší

Zdroj: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-9. 9p.

Predmety: *PHOTODISSOCIATION, *POTENTIAL energy surfaces, *IONS, *ANGULAR momentum (Mechanics), *COMPUTER simulation

Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence.

Autori: Cruz-Rodriguez, Lidice Habershon, Scott

Zdroj: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-15. 15p.

Predmety: *POTENTIAL energy surfaces, *WAVE packets, *APPROXIMATION theory, *QUANTUM theory, *TIME-resolved measurements

Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study.

Autori: Mukherjee, Madhubani Baker, Carson Ranković, Miloš a ďalší

Zdroj: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-14. 14p.

Predmety: *POTENTIAL energy surfaces, *ELECTRON energy loss spectroscopy, *RESONANCE, *ELECTRON scattering, *QUANTUM mechanics, *ELECTRON affinity, *NITROUS oxide, *ENERGY levels (Quantum mechanics)

A scalable machine learning multi-local regression framework for potential energy surface fitting across diverse chemical landscapes.

Autori: Jiang, Kai-Le Wang, Huai-Qian Li, Hui-Fang a ďalší

Zdroj: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-9. 9p.

Predmety: *POTENTIAL energy surfaces, *MACHINE learning, *CHEMICAL kinetics, *CHEMICAL systems, *PARTIAL least squares regression, *STATISTICAL models, *GRAPH neural networks, *TRANSITION state theory (Chemistry)

Reaction dynamics for the NH3⁺ + H2 → NH4⁺ + H reaction on a full-dimensional accurate potential energy surface.

Autori: Zhu, Yongfa Qi, Yanping Ping, Leilei a ďalší

Zdroj: Journal of Chemical Physics. 7/7/2025, Vol. 163 Issue 1, p1-9. 9p.

Predmety: *POTENTIAL energy surfaces, *QUASI-classical trajectory method, *INTERSTELLAR medium, *MOLECULAR dynamics, *AMMONIUM ions, *TRANSITION state theory (Chemistry), *HYDROGEN atom, *RATE coefficients (Chemistry)

Extending Badger's rule. II. The relationship between energy and vibrational spectra in hydrogen bonds.

Autori: Santis, Garrett D. Xantheas, Sotiris S.

Zdroj: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-16. 16p.

Predmety: *CHEMICAL bond lengths, *POTENTIAL energy surfaces, *HYDROGEN bonding, *COVALENT bonds, *VIBRATIONAL spectra

Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potential.

Autori: Bradbury, Nadine C. Duston, Titouan Tao, Zhen a ďalší

Zdroj: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-14. 14p.

Predmety: *GROUND state energy, *POTENTIAL energy surfaces, *SYMMETRY breaking, *DEGREES of freedom, *ELECTRONIC structure

Electronic structure theory with molecular point group symmetries on quantum annealers.

Autori: Desroches, Joseph W. Dong, Sijia S.

Zdroj: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-15. 15p.

Predmety: *QUANTUM computing, *POTENTIAL energy surfaces, *QUANTUM groups, *QUANTUM theory, *MOLECULAR structure

A new six-dimensional ab initio potential energy surface and rovibrational spectra for the CO–CO2 complex.

Autori: Peng, Yang Liu, Guangliang Zhu, Hua

Zdroj: Journal of Chemical Physics. 6/21/2025, Vol. 162 Issue 23, p1-11. 11p.

Predmety: *POTENTIAL energy surfaces, *LANCZOS method, *ENERGY levels (Quantum mechanics), *INFRARED spectra, *EXCITED states

Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection.

Autori: Chen, Tengwei Deng, Huihui Wu, Wei a ďalší

Zdroj: Journal of Chemical Physics. 6/7/2025, Vol. 162 Issue 21, p1-10. 10p.

Predmety: *POTENTIAL energy surfaces, *IONIC bonds, *GEOMETRIC quantum phases, *VALENCE bonds, *SYMMETRY breaking

From all-atom to rigid monomer treatment of molecular clusters.

Autori: Pimentel, João V. M. Mandelshtam, Vladimir A.

Zdroj: Journal of Chemical Physics. 6/7/2025, Vol. 162 Issue 21, p1-9. 9p.

Predmety: *POTENTIAL energy surfaces, *MOLECULAR clusters, *CONFIGURATION space, *DEGREES of freedom, *MONOMERS

Landau–Zener transitions with spin flipping in chiral structures.

Autori: Zhou, Bo-Chen Yang, Ran-Bo Cai, Chun-Yu a ďalší

Zdroj: Journal of Chemical Physics. 5/28/2025, Vol. 162 Issue 20, p1-6. 6p.

Predmety: *POTENTIAL energy surfaces, *SPIN crossover, *CHEMICAL systems, *ELECTRON spin, *STRAIN tensors, *ELECTRON donors

Ab initio simulation of spin-vibronic spectra of methoxy radical.

Autori: Sharma, Ketan Vasilyev, Oleg A. Stanton, John F. a ďalší

Zdroj: Journal of Chemical Physics. 5/14/2025, Vol. 162 Issue 18, p1-18. 18p.

Predmety: *POTENTIAL energy surfaces, *LANCZOS method, *VIBRONIC coupling, *ELECTRON spin, *FINITE differences, *EIGENVECTORS