Výsledky vyhľadávania - "CHEMICAL models"

Escape rate of a charge carrier from a semiconducting polymer chain.

Autori: Troisi, Alessandro Burke, Colm

Zdroj: Journal of Chemical Physics. 6/28/2025, Vol. 162 Issue 24, p1-7. 7p.

Predmety: *CHEMICAL models, *REORGANIZATION energy, *CHARGE carriers, *MOLECULAR weights, *TRANSPORTATION rates

Relating Various Types of Distributed Reaction Systems.

Autori: Aman, Bogdan^1,2 (AUTHOR) bogdan.aman@iit.academiaromana-is.ro

Zdroj: International Journal of Foundations of Computer Science. Nov2025, Vol. 36 Issue 7, p973-988. 16p.

Predmety: *SIMULATION methods & models, CHEMICAL models, APPLIED sciences

Stepwise microsolvation of HCl revisited: Infrared investigation of selectively deuterated (HCl)m(H2O)n (m + n ≤ 4) cluster molecules.

Autori: Bischoff, M. Øie Voute, A. Mihrin, D. a ďalší

Zdroj: Journal of Chemical Physics. 3/14/2025, Vol. 162 Issue 10, p1-17. 17p.

Predmety: *CHEMICAL models, *POTENTIAL energy surfaces, *PERTURBATION theory, *MOLECULAR size, *CHARGE transfer, *ISOTOPOLOGUES

Plasma decomposition of ferrocene.

Autori: Niiranen, Pentti Andersson, Felicia Lundin, Daniel a ďalší

Zdroj: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-9. 9p.

Predmety: *CHEMICAL models, *CHEMICAL vapor deposition, *VAPOR-plating, *EMISSION spectroscopy, *PLASMA flow, *INDUCTIVELY coupled plasma atomic emission spectrometry

Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration.

Autori: Yazdabadi, S. Hafizi Mihrin, D. Feilberg, K. L. a ďalší

Zdroj: Journal of Chemical Physics. 10/21/2024, Vol. 161 Issue 15, p1-13. 13p.

Predmety: *AMINO group, *CHEMICAL models, *POTENTIAL energy, *NEON, *SPECTROMETRY

Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry.

Autori: Zhao, Tingting Thorpe, James H. Matthews, Devin A.

Zdroj: Journal of Chemical Physics. 10/21/2024, Vol. 161 Issue 15, p1-14. 14p.

Predmety: *CHEMICAL models, *THERMOCHEMISTRY, *PROJECTORS, *MOLECULES, *COST

Beyond performance: how design choices shape chemical language models.

Autori: Fender, Inken Gut, Jannik Adrian Lemmin, Thomas

Zdroj: Journal of Cheminformatics. 11/18/2025, Vol. 17 Issue 1, p1-15. 15p.

Predmety: *CHEMICAL models, *DESIGN techniques, *EVALUATION research, *STATISTICAL models, *ENCODING

simba: a python-based single-point astrochemical solver and analysis tool Open Access.

Autori: Keyte, Luke Ran, Jason

Zdroj: Monthly Notices of the Royal Astronomical Society. Nov2025, Vol. 543 Issue 3, p2599-2612. 14p.

Predmety: *ASTROCHEMISTRY, *CHEMICAL models, *STATISTICAL models, *MATHEMATICAL optimization, *PYTHON programming language, *CHEMICAL properties, *RADIATIVE flow, *OPEN source software

Measuring Chemical LLM robustness to molecular representations: a SMILES variation-based framework.

Autori: Ganeeva, Veronika Khrabrov, Kuzma Kadurin, Artur a ďalší

Zdroj: Journal of Cheminformatics. 10/30/2025, Vol. 17 Issue 1, p1-15. 15p.

Predmety: *CHEMICAL models, *MOLECULAR models, *DRUG discovery

Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models.

Autori: Cannon, William R. Britton, Samuel Banwarth-Kuhn, Mikahl a ďalší

Zdroj: Journal of Chemical Physics. 6/7/2024, Vol. 160 Issue 21, p1-19. 19p.

Predmety: *CHEMICAL systems, *CHEMICAL models, *CHEMICAL reactions, *THERMODYNAMICS, *CHEMICAL kinetics, *ENTROPY, *FREE energy (Thermodynamics)

Structural studies, DFT based computational analysis and inhibitory potential of 2H-pyrido[1,2-a] pyrimidine-2,4(3H)-dione and 4-hydroxy-1,8-naphthyridin-2(1H)-one against MEK2.

Autori: Shukla, Soni Trivedi, Prince Sharma, Pulkit a ďalší

Zdroj: Spectroscopy Letters. 2025, Vol. 58 Issue 7, p619-650. 32p.

Predmety: *CHEMICAL kinetics, *CHEMICAL models, *STRUCTURE-activity relationships, *DENSITY functional theory, *CYTOTOXINS

Chempath 1.0: an open-source pathway analysis program for photochemical models.

Autori: Garduno Ruiz, Daniel Goldblatt, Colin Ahm, Anne-Sofie

Zdroj: Geoscientific Model Development. 2025, Vol. 18 Issue 14, p4433-4454. 22p.

Predmety: *ATMOSPHERIC chemistry, *CHEMICAL models, *PLANETARY atmospheres, *CHEMICAL reactions, *OPEN source software, *DATA analysis

Quantum chemical modeling, molecular docking, and ADMET evaluation of imidazole phenothiazine hybrids.

Autori: Shukla, Deepanjali Azad, Iqbal Sheikh, Sabahat Yasmeen a ďalší

Zdroj: Scientific Reports. 7/2/2025, Vol. 15 Issue 1, p1-32. 32p.

Predmety: *FRONTIER orbitals, *CHEMICAL models, *MOLECULAR docking, *PHENOTHIAZINE, *ANTINEOPLASTIC agents

Conductometric Study on Potassium Chloride in Aqueous Solutions of Sucrose at Different Temperatures.

Autori: Ilkhechi, Parisa Ghasemi Salamat-Ahangari, Rahman

Zdroj: Journal of Solution Chemistry. Jul2025, Vol. 54 Issue 7, p933-950. 18p.

Predmety: *CHEMICAL models, *GIBBS' free energy, *POTASSIUM chloride, *DEGREES of freedom, *SUCROSE

Myocardial transcriptomic and proteomic landscapes across the menopausal continuum in a murine model of chemically induced accelerated ovarian failure.

Autori: Lopez-Pier, Marissa A. Marino, Vito A. Vazquez-Loreto, Andrea C. a ďalší

Zdroj: Physiological Genomics. Jul2025, Vol. 57 Issue 7, p409-430. 22p.

Predmety: *REGULATORY T cells, *CHEMICAL models, *POST-translational modification, *ANGIOTENSIN II, *HISTONE deacetylase

Eccentric connectivity index in complementary prisms.

Autori: Aytaç, Aysun Coşkun, Belgin

Zdroj: Discrete Mathematics, Algorithms & Applications. Jul2025, Vol. 17 Issue 5, p1-9. 9p.

Predmety: *MOLECULAR connectivity index, *CHEMICAL models, *REAL numbers, *GRAPH theory, *CHEMISTS

Top–down optimization of aqueous electrolyte force fields to model chemical potentials and solubilities.

Autori: Baron, Philippe B. Panagiotopoulos, Athanassios Z.

Zdroj: Journal of Chemical Physics; 6/7/2025, Vol. 162 Issue 21, p1-15, 15p

Predmety: ELECTROLYTE solutions, AQUEOUS electrolytes, ACTIVITY coefficients, CHEMICAL potential, CHEMICAL models

Influence of gas flow rate on modes of reactive oxygen and nitrogen species in a grid-type surface dielectric barrier discharge.

Autori: Torres Segura, A. N. Ikuse, K. Hamaguchi, S. a ďalší

Zdroj: Journal of Applied Physics; 5/28/2025, Vol. 137 Issue 20, p1-14, 14p

Predmety: GAS flow, REACTIVE nitrogen species, REACTIVE oxygen species, CHEMICAL models, WORKING gases

A compartmentalized model of multiphase chemical kinetics.

Autori: Prophet, Alexander M. Wilson, Kevin R.

Zdroj: Journal of Chemical Physics; 5/21/2025, Vol. 162 Issue 19, p1-16, 16p

Predmety: COUPLING reactions (Chemistry), INTERFACE dynamics, CHEMICAL kinetics, CHEMICAL models, MOLECULAR dynamics

Shock-induced chemical reaction of Al/Ni composites subjected to hypervelocity impact: Experimental work and numerical simulation.

Autori: Wang, Jiamin Xiong, Wei Hou, Xianwei a ďalší

Zdroj: Journal of Applied Physics; 5/7/2025, Vol. 137 Issue 17, p1-16, 16p

Predmety: CHEMICAL kinetics, ALUMINUM plates, HYPERVELOCITY, CHEMICAL models, CHEMICAL reactions