Výsledky vyhľadávania - "[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry"

Temporal dynamics of oxylipins and antioxidant metabolites in rainbow trout muscle are driven by diet type rather than methylmercury or selenomethionine supplementation

Autori: Bidon, Marius Heraud, Cécile Marchán-Moreno, Claudia a ďalší

Prispievatelia: Bidon, Marius Heraud, Cécile Marchán-Moreno, Claudia a ďalší

Zdroj: Free Radical Biology and Medicine. 239:417-431

Predmety: [CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.POLY] Chemical Sciences/Polymers, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.ANAL] Chemical Sciences/Analytical chemistry

Popis súboru: application/pdf

Prístupová URL adresa: https://univ-pau.hal.science/hal-05225823v1/document
https://doi.org/10.1016/j.freeradbiomed.2025.07.043
https://univ-pau.hal.science/hal-05225823v1

Essential oil from aerial parts of Salvia sclarea : A comprehensive study of antibacterial activity through chemical profiling, molecular interactions, and predictive modeling using QSAR_KNN_PCA

Autori: Ladjel-Mendil, Amina Amarni, Meriem Chelghoum, Hayet a ďalší

Prispievatelia: Ladjel-Mendil, Amina Amarni, Meriem Chelghoum, Hayet a ďalší

Zdroj: Journal of Essential Oil Bearing Plants. :1-18

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, QSAR, [CHIM.THER] Chemical Sciences/Medicinal Chemistry, KNN, Molecular docking, Salvia sclarea, Antibacterial activity, [SDV.MP.BAC] Life Sciences [q-bio]/Microbiology and Parasitology/Bacteriology, Essential oil, [SDV.BV.BOT] Life Sciences [q-bio]/Vegetal Biology/Botanics

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05304149v1
https://hal.science/hal-05304149v1/document
https://doi.org/10.1080/0972060x.2025.2559656

Computational Assessment of Nonpolar and Polar GaP Terminations for Photoelectrochemical Water Splitting

Autori: Sofia Apergi Sreejith Pallikkara Chandrasekharan Charles Cornet a ďalší

Prispievatelia: Sofia Apergi Sreejith Pallikkara Chandrasekharan Charles Cornet a ďalší

Zdroj: The Journal of Physical Chemistry C. 129:16308-16318

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2505.03579
https://hal.science/hal-05230228v1
https://doi.org/10.1021/acs.jpcc.5c03423

Implicit Electronic Polarization via Charge Scaling in Amber OLx Nucleic Acid Force Fields Improves Ion Pairing without Backbone Reparametrization

Autori: Puyo-Fourtine, Julie Zgarbová, Marie Kantin, Laetitia a ďalší

Prispievatelia: Puyo-Fourtine, Julie Zgarbová, Marie Kantin, Laetitia a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:8583-8600

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, force field, ions, RNA, DNA, simulation

Popis súboru: application/pdf

Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators

Autori: Bonfrate, Simone Ferré, Nicolas Huix-Rotllant, Miquel

Prispievatelia: Bonfrate, Simone Ferré, Nicolas Huix-Rotllant, Miquel

Zdroj: Journal of Chemical Information and Modeling. 65:9196-9207

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05228734v1/document
https://doi.org/10.1021/acs.jcim.5c01563
https://hal.science/hal-05228734v1

Microscopic Origin of the Brittle-to-Ductile Transition Induced by Macromolecular Orientation in Glassy Polymers: From Crazes to Shear Bands

Autori: Shanshan Xu Grégory Stoclet Jean-François Tahon a ďalší

Prispievatelia: Shanshan Xu Grégory Stoclet Jean-François Tahon a ďalší

Zdroj: Macromolecules. 58:9272-9284

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Biopolymers, Organic polymers, Stress, Plastics, Deformation

k-Nearest Neighbor Adaptive Sampling, a Simple Tool to Efficiently Explore Conformational Space

Autori: Rovers, Evianne Thudi, Anvith Hénin, Jérôme a ďalší

Prispievatelia: Rovers, Evianne Thudi, Anvith Hénin, Jérôme a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:8267-8277

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry

Capturing the Elusive: A Snapshot of the Pu(IV) Hexanuclear Cluster Intermediate in the Birth of PuO2 Colloidal Nanoparticles

Autori: Cot-Auriol, Manon Dourdain, Sandrine Dumas, Thomas a ďalší

Prispievatelia: Cot-Auriol, Manon Dourdain, Sandrine Dumas, Thomas a ďalší

Zdroj: Inorganic Chemistry. 64:17178-17188

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM] Chemical Sciences, [CHIM.RADIO] Chemical Sciences/Radiochemistry

Popis súboru: application/pdf

Prístupová URL adresa: https://cea.hal.science/cea-05224468v1/document
https://cea.hal.science/cea-05224468v1
https://doi.org/10.1021/acs.inorgchem.5c01938

Reactions of Np(VI) and Pu(VI) with Phenanthroline Result in Bending the [NpVIO2]2+ Unit and a Reduced Pu(V) Species

Autori: Emily R. Mikeska David D. Schnaars Richard E. Wilson a ďalší

Prispievatelia: Emily R. Mikeska David D. Schnaars Richard E. Wilson a ďalší

Zdroj: Journal of the American Chemical Society. 147:34849-34861

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]

Arrested Cooperative Electron Transfer by Stabilization of a Long-Lived Confined Unpaired Electron

Autori: Hessin, Cheriehan Ben Ghanem, Mokhtar Le Breton, Nolwenn a ďalší

Prispievatelia: Hessin, Cheriehan Ben Ghanem, Mokhtar Le Breton, Nolwenn a ďalší

Zdroj: JACS Au. 5:4204-4210

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, weakly coordinating anions, inverted potentials, nickel complexes, redox-active ligands, radicals, electron transfer

Popis súboru: application/pdf

Thermal Behavior and Local Structural Organization in Curcumin Polymorphs’ Bulk Phase: A Molecular Dynamics Simulation Analysis

Autori: Artem Shagurin Michael G. Kiselev Pal Jedlovszky a ďalší

Prispievatelia: Artem Shagurin Michael G. Kiselev Pal Jedlovszky a ďalší

Zdroj: The Journal of Physical Chemistry B. 129:8615-8625

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Noncovalent interactions, Molecular mechanics, Melting, Molecules, Dietary supplements

QUEST Database of Highly-Accurate Excitation Energies

Autori: Loos, Pierre-François Boggio-Pasqua, Martial Blondel, Aymeric a ďalší

Prispievatelia: Loos, Pierre-François Boggio-Pasqua, Martial Blondel, Aymeric a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:8010-8033

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry

Popis súboru: application/pdf

Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM with electrostatic potential fitting

Autori: Fay, Thomas Huix-Rotllant, Miquel Ferré, Nicolas

Prispievatelia: Fay, Thomas Huix-Rotllant, Miquel Ferré, Nicolas

Zdroj: Journal of Chemical Theory and Computation. 21:8773-8786

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry

Popis súboru: application/pdf

Prístupová URL adresa: https://cnrs.hal.science/hal-05297211v1/document
https://cnrs.hal.science/hal-05297211v1
https://doi.org/10.1021/acs.jctc.5c00863

Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software

Autori: Jan, Brandejs Pototschnig, Johann V. Saue, Trond a ďalší

Prispievatelia: Jan, Brandejs Pototschnig, Johann V. Saue, Trond a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:7320-7334

Predmety: Chemical Physics (physics.chem-ph), [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2409.06759

Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO

Autori: Sülzner, Niklas Mattos, Rafael Souza Barbatti, Mario a ďalší

Prispievatelia: Sülzner, Niklas Mattos, Rafael Souza Barbatti, Mario a ďalší

Zdroj: The Journal of Physical Chemistry Letters. 16:9124-9134

Predmety: Surface Hopping, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, TDDFT, Excited-State Dynamics, Photoacids ESPT AIMD Excited-State Dynamics Nonadiabatic Dynamics Surface Hopping TDDFT Fluorescence Spectroscopy, AIMD, ESPT, Nonadiabatic Dynamics, Photoacids, Fluorescence, Spectroscopy

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05225464v1
https://hal.science/hal-05225464v1/document
https://doi.org/10.1021/acs.jpclett.5c02202

Kinetics of Hydrogen Absorption in Individual α-Phase Palladium Nanoparticles

Autori: Olson, Kyle Viola, Arnaud Bellec, Ewen a ďalší

Prispievatelia: Olson, Kyle Viola, Arnaud Bellec, Ewen a ďalší

Zdroj: ACS Applied Energy Materials

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.CATA] Chemical Sciences/Catalysis

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05229612v1/document
https://doi.org/10.1021/acsaem.5c00228
https://hal.science/hal-05229612v1

Tests of Artificial Neural Network-Based Diabatization Approaches on Simple 1D Models

Autori: Ćosićová, Martina Leininger, Thierry Kalus, René a ďalší

Prispievatelia: Ćosićová, Martina Leininger, Thierry Kalus, René a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:7199-7211

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry

Prístupová URL adresa: https://hal.science/hal-05240199v1
https://doi.org/10.1021/acs.jctc.5c00083

The Quantum-Efficiency Normalized Light Scattering Spectra of Colloidal Nanoparticles in Solution: Quantitative Comparison between Theory and Experiment

Autori: Midelet, Clyde Besbes, Mondher Laurent, Guillaume a ďalší

Prispievatelia: Midelet, Clyde Besbes, Mondher Laurent, Guillaume a ďalší

Zdroj: The Journal of Physical Chemistry C. 129:13266-13279

Predmety: [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [SPI.OPTI] Engineering Sciences [physics]/Optics / Photonic

Popis súboru: application/pdf

Prístupová URL adresa: https://hal.science/hal-05216942v1
https://hal.science/hal-05216942v1/document
https://doi.org/10.1021/acs.jpcc.5c00944

Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory

Autori: Fabbro, Gabriele Jan, Brandejs Saue, Trond a ďalší

Prispievatelia: Fabbro, Gabriele Jan, Brandejs Saue, Trond a ďalší

Zdroj: The Journal of Physical Chemistry A. 129:6942-6958

Predmety: Chemical Physics (physics.chem-ph), [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2504.18516

Slow Relaxation of Magnetization in a Nitronyl Nitroxide-Co–Tb Coordination Network with Linear Heptanuclear [Tb7(NIT)6(H2O)2] Clusters

Autori: Jin, Chao-Yi Zhang, Qiuxue Béreau, Virginie a ďalší

Prispievatelia: Jin, Chao-Yi Zhang, Qiuxue Béreau, Virginie a ďalší

Zdroj: Inorganic Chemistry. 64:14336-14342

Predmety: Ions, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Energy, Magnetic properties, Molecules, [CHIM.COOR] Chemical Sciences/Coordination chemistry, Quantum mechanics

Popis súboru: application/pdf