Výsledky vyhľadávania - "AB-initio calculations"

Angular distributions of single-photon and above-threshold detachment of sulfur hexafluoride anions in femtosecond laser fields.

Autori: Sun, Tian Liang, Yong Liu, Di a ďalší

Zdroj: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-8. 8p.

Predmety: *ELECTRON kinetic energy, *AB-initio calculations, *FEMTOSECOND lasers, *MOLECULAR orbitals, *ELECTRON distribution, *FEMTOSECOND pulses

Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules.

Autori: Lyu, Yongkang Cao, Zhizheng Zhang, Fuliang a ďalší

Zdroj: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-11. 11p.

Predmety: *AB-initio calculations, *DENSITY functional theory, *MOLECULAR dynamics, *ELECTRONIC structure, *AROMATICITY

A combined statistical mechanical and ab initio approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc).

Autori: Owens, Jonathan R. Feng, Bojun Liu, Jie a ďalší

Zdroj: Journal of Chemical Physics. 6/21/2025, Vol. 162 Issue 23, p1-9. 9p.

Predmety: *PHASE transitions, *AB-initio calculations, *WATER levels, *PARTIAL pressure, *ADSORPTION isotherms

Thermoelectric transport properties of 2D semiconducting MXene Ti2CO2 with a large figure of merit.

Autori: Kumar, Sandeep Pratap, Surender Kubakaddi, Shrishail S.

Zdroj: Journal of Applied Physics. 6/21/2025, Vol. 137 Issue 23, p1-13. 13p.

Predmety: *BOLTZMANN'S equation, *AB-initio calculations, *THERMOELECTRIC materials, *SEEBECK coefficient, *ELECTRIC conductivity

Exploration of noncentrosymmetric superconductors in the ZrNiAl family via high-throughput ab-initio calculations.

Autori: Yang, Fuqiang Song, Jiexi Qin, Yanqing a ďalší

Zdroj: Journal of Applied Physics. 6/21/2025, Vol. 137 Issue 23, p1-10. 10p.

Predmety: *FERMI surfaces, *AB-initio calculations, *ELECTRONIC structure, *SUPERCONDUCTORS, *SUPERCONDUCTIVITY

Newly observed electronic transitions in rhenium monoxide (ReO).

Autori: Zhang, Lei Li, Chaofan Zou, Wenli a ďalší

Zdroj: Journal of Chemical Physics. 6/14/2025, Vol. 162 Issue 21/22, p1-11. 11p.

Predmety: *EMISSION spectroscopy, *AB-initio calculations, *MOLECULAR spectra, *SPECTRUM analysis, *TIME-resolved spectroscopy, *SPIN-orbit interactions, *LASER-induced fluorescence

Effect of hydrostatic strain on the lattice thermal conductivity and thermoelectric properties of Bi2Te3.

Autori: Sun, Qian-Hui Hu, Ke Wang, Yan a ďalší

Zdroj: Journal of Applied Physics. 6/7/2025, Vol. 137 Issue 21, p1-9. 9p.

Predmety: *AB-initio calculations, *THERMOELECTRIC materials, *PSEUDOPOTENTIAL method, *THERMAL strain, *ANHARMONIC motion

Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT): Completion of the two-orbital two-electron model (TOTEM) with an application to the avoided crossing in lithium hydride (LiH).

Autori: Casida, Mark E. Ponra, Abraham Bakasa, Carolyne a ďalší

Zdroj: Journal of Chemical Physics. 4/14/2025, Vol. 162 Issue 14, p1-16. 16p.

Predmety: *AB-initio calculations, *IONIC bonds, *LITHIUM hydride, *DENSITY functional theory, *COVALENT bonds

Response to "Comment on 'Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations'" [J. Chem. Phys. 162, 244305 (2025)].

Autori: Binosi, Daniele Garberoglio, Giovanni Harvey, Allan H.

Zdroj: Journal of Chemical Physics. 3/28/2025, Vol. 162 Issue 12, p1-4. 4p.

Predmety: *VIRIAL coefficients, *AB-initio calculations, *BOLTZMANN'S constant, *VOLUMETRIC analysis, *HELIUM atom

Laser spectroscopic study of the electronic states of palladium monoxide (PdO).

Autori: Zhang, Lei Li, Chaofan Zou, Wenli a ďalší

Zdroj: Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-8. 8p.

Predmety: *AB-initio calculations, *OPTICAL spectra, *EMISSION spectroscopy, *EXCITATION spectrum, *MOLECULAR spectra, *LASER-induced fluorescence

The OH + CH3SH process: Potential energy surface and theoretical dynamics study.

Autori: Rangel, C. Espinosa-Garcia, J.

Zdroj: Journal of Chemical Physics. 3/14/2025, Vol. 162 Issue 10, p1-16. 16p.

Predmety: *POTENTIAL energy surfaces, *AB-initio calculations, *ABSTRACTION reactions, *GAS phase reactions, *ENTRANCES & exits

Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors.

Autori: Guha, Sirsha Bhattacharya, Sitangshu Mahapatra, Santanu

Zdroj: Journal of Applied Physics. 3/7/2025, Vol. 137 Issue 9, p1-12. 12p.

Predmety: *AB-initio calculations, *ELECTRON mobility, *DEFORMATION potential, *INTEGRATED circuits, *BORON compounds

Probing electronic and vibrational structures of TaCn^−/0 (n = 2–4) using high-resolution photoelectron spectroscopy and theoretical calculations.

Autori: Chen, Xiaolin Yan, Shuaiting Zhang, Rui a ďalší

Zdroj: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-8. 8p.

Predmety: *PHOTOELECTRON spectroscopy, *AB-initio calculations, *TRANSITION metal carbides, *ELECTRON affinity, *ION traps

Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy.

Autori: Gregorovič, Alan¹ (AUTHOR) alan.gregorovic@ijs.si

Zdroj: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-17. 17p.

Predmety: *AB-initio calculations, *MOLECULAR crystals, *DENSITY functional theory, *QUADRUPOLE moments, *ELECTRIC fields

A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids.

Autori: Berlaga, Alex Torkelson, Kaylyn Seal, Aniruddha a ďalší

Zdroj: Journal of Chemical Physics. 12/28/2024, Vol. 161 Issue 24, p1-18. 18p.

Predmety: *AB-initio calculations, *METHYL groups, *BIOMIMICRY, *AMINO acids, *POLYMERS

Nature of the carrier dynamics and contrast formation on the photoactive material surfaces: Insight from ultrafast imaging to DFT calculations.

Autori: Nematulloev, Sarvarkhodzha Nughays, Razan O. Nematulloev, Saidkhodzha a ďalší

Zdroj: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-9. 9p.

Predmety: *SURFACES (Technology), *AB-initio calculations, *SURFACE dynamics, *OPACITY (Optics), *OPTOELECTRONIC devices

Systematic ab initio calculation of spectroscopic constants for A-reduced rotational effective Hamiltonians of asymmetric top molecules using normal ordering of cylindrical angular momentum operators.

Autori: Krasnoshchekov, Sergey V. Efremov, Ilya M. Polyakov, Igor V. a ďalší

Zdroj: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-30. 30p.

Predmety: *ANGULAR momentum (Mechanics), *AB-initio calculations, *UNITARY operators, *UNITARY transformations, *OPERATOR theory

Comparison of intermediate-range order in GeO2 glass: Molecular dynamics using machine-learning interatomic potential vs reverse Monte Carlo fitting to experimental data.

Autori: Matsutani, Kenta Kasamatsu, Shusuke Usuki, Takeshi

Zdroj: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-10. 10p.

Predmety: *AB-initio calculations, *MOLECULAR dynamics, *MACHINE learning, *NEUTRON diffraction, *THREE-dimensional modeling

Automated potential energy surface development and quasi-classical dynamics for the F⁻ + SiH3I system.

Autori: Molnár, Balázs J. Dékány, Attila Á. Czakó, Gábor

Zdroj: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-12. 12p.

Predmety: *POTENTIAL energy surfaces, *AB-initio calculations, *GAS phase reactions, *ENERGY development, *ELECTRONIC structure

Ab initio calculations of molecular double Auger decay rates.

Autori: Kolorenč, Přemysl¹ (AUTHOR) premysl.kolorenc@matfyz.cuni.cz

Zdroj: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-11. 11p.

Predmety: *AB-initio calculations, *ELECTRONIC excitation, *PERTURBATION theory, *BRANCHING ratios, *WAVE functions