Výsledky vyhľadávania - "molecular clusters"

A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency.

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

Zdroj: Journal of Chemical Physics. 10/7/2025, Vol. 163 Issue 13, p1-6. 6p.

Predmety: *THERMODYNAMICS, *MOLECULAR clusters, *MONOMERS, *DEGREES of freedom, *AMMONIA

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

When theory meets experiment: What does it take to accurately predict ¹H NMR dipolar relaxation rates in neat liquid water from theory?

Autori: Paschek, Dietmar Busch, Johanna Chiramel Tony, Angel Mary a ďalší

Zdroj: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-12. 12p.

Predmety: *NUCLEAR magnetic resonance, *MOLECULAR clusters, *DIFFUSION coefficients, *NEUTRON scattering, *X-ray scattering

Cluster Formation and Phase Transitions Induced by Vibrational Strong Coupling.

Autori: Sandeep, K. Swaminathan, S. Jayachandran, A. a ďalší

Zdroj: Angewandte Chemie International Edition. Nov2025, p1. 7p. 7 Illustrations.

Predmety: *PHASE transitions, *MOLECULAR clusters, *RAYLEIGH scattering, *MOLECULAR self-assembly, *PROPERTIES of matter, *MOLECULAR dynamics, *CHEMICAL properties

Isolation of Mo/S/Ag Cluster Complexes from Self‐Assembly Reaction of Dinuclear Molybdenum [Et4N]2[(pdt)2Mo2S2(μ‐S)2] (pdt = ⁻SCH2CH(CH3)S⁻), Silver(I) Ion and Bidentate Phosphine Ligands

Autori: Chen, Chong Chen, Meng‐Ting Liang, Qing‐Wen a ďalší

Zdroj: ChemistrySelect. 10/20/2025, Vol. 10 Issue 39, p1-6. 6p.

Predmety: *MOLYBDENUM, *MOLECULAR clusters, *CHEMICAL reactions, *SILVER compounds, *CHEMICAL synthesis, *MOLECULAR self-assembly, *SPECTROMETRY, *X-ray crystallography

Information-Theoretic Analysis of Selected Water Force Fields: From Molecular Clusters to Bulk Properties.

Autori: Esquivel, Rodolfo O. Vázquez-Hernández, Hazel de La Luz, Alexander Pérez

Zdroj: Entropy. Oct2025, Vol. 27 Issue 10, p1073. 19p.

Predmety: *INFORMATION theory, *MOLECULAR clusters, *HYDRAULIC models, *UNCERTAINTY (Information theory), *PROPERTIES of matter, *DATA analysis, *MOLECULAR dynamics

Probing solvent fluctuations in deep eutectic solvents: Influence of probe charge and nano-domain localization.

Autori: Chowdhury, Tubai Pathania, Akhil Ravindranathan, Sapna a ďalší

Zdroj: Journal of Chemical Physics; 7/28/2025, Vol. 163 Issue 4, p1-11, 11p

Predmety: MOLECULAR dynamics, NUCLEAR magnetic resonance spectroscopy, SOLVATION, MOLECULAR clusters, NONAQUEOUS solvents, CHARGE measurement, INFRARED spectroscopy

Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies.

Autori: Borocci, Stefano Grandinetti, Felice Sanna, Nico a ďalší

Zdroj: Journal of Chemical Physics; 7/21/2025, Vol. 163 Issue 3, p1-15, 15p

Predmety: CHEMICAL bonds, COVALENT bonds, MOLECULAR clusters, IONIC bonds, HYDROGEN bonding, ANALYTICAL chemistry, RESEARCH protocols, ELECTRON density

Vibrations and the passage through a diabolic point in the anthracene dimer.

Autori: Lemmens, Alexander K. Dias, Nureshan Tuckman, Harrison G. a ďalší

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

Predmety: VIBRONIC coupling, ANTHRACENE, FEMTOSECOND lasers, VIBRATION (Mechanics), TIME-dependent density functional theory, MOLECULAR clusters

Electronic Structure of Fullerene Nanoribbons

Autori: Peng, Bo Pizzochero, Michele DSpace at Cambridge pro (8.1) a ďalší

Prispievatelia: Peng, Bo Pizzochero, Michele DSpace at Cambridge pro (8.1) a ďalší

Zdroj: ACS Nano. 19:29637-29645

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, edge states, first-principles, monolayer fullerene networks, Applied Physics (physics.app-ph), 5104 Condensed Matter Physics, Mesoscale and Nanoscale Physics, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Atomic and Molecular Clusters (physics.atm-clus), 51 Physical Sciences, density functional theory, Atomic and Molecular Clusters, nanoribbons, Applied Physics

Popis súboru: application/pdf; text/xml; application/zip

Prístupová URL adresa: http://arxiv.org/abs/2504.07790
https://www.repository.cam.ac.uk/handle/1810/388450
https://doi.org/10.1021/acsnano.5c08991

Correlated Reaction Coordinate Motion Produces Nonadditive Rate Enhancement for Electron and Energy Transfer in Multiacceptor Structures

Autori: Hanggai Nuomin Feng-Feng Song Peng Zhang a ďalší

Zdroj: Journal of the American Chemical Society. 147:26877-26888

Predmety: Chemical Physics (physics.chem-ph), Computational Physics, Quantum Physics, Chemical Physics, FOS: Physical sciences, Computational Physics (physics.comp-ph), Atomic and Molecular Clusters (physics.atm-clus), Quantum Physics (quant-ph), Atomic and Molecular Clusters

Prístupová URL adresa: http://arxiv.org/abs/2506.21504

Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations.

Autori: Nochebuena, Jorge Liu, Shubin Cisneros, G. Andrés

Zdroj: Journal of Chemical Physics. 4/7/2024, Vol. 160 Issue 13, p1-11. 11p.

Predmety: *MOLECULAR clusters, *CHEMICAL structure, *DENSITY functional theory, *CHEMICAL properties, *ELECTRONIC structure, *INTERMOLECULAR interactions

Predicting the Post -Hartree-Fock Electron Correlation Energy of Complex Systems with the Information-Theoretic Approach.

Autori: Wang, Ping Hu, Dongxiong Lu, Linling a ďalší

Zdroj: Molecules. Sep2025, Vol. 30 Issue 17, p3500. 17p.

Predmety: *INFORMATION theory, *MOLECULAR clusters, *NONLINEAR equations, *ELECTRON configuration, *COMPUTATIONAL chemistry, *REGRESSION analysis

pH‐Responsive Self‐Assembly of a Thiazole‐Modified Peptide Nucleic Acid with Silver Ions.

Autori: Gorai, Ananta Mukhopadhyay, Titas Kumar Datta, Ayan a ďalší

Zdroj: ChemPlusChem. Jul2025, Vol. 90 Issue 7, p1-8. 8p.

Predmety: *PEPTIDE nucleic acids, *MOLECULAR clusters, *MOLECULAR dynamics, *HYDROGEN bonding interactions, *SILVER ions

Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking.

Autori: Chakraborty, Argha Adhikary, Rumela Das, Sangeeta a ďalší

Zdroj: Journal of Chemical Physics; 5/21/2025, Vol. 162 Issue 19, p1-15, 15p

Predmety: SMALL molecules, TRIPEPTIDES, ISOMERS, COMPUTER simulation, PEPTIDES, MOLECULAR clusters

Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition.

Autori: Mirakhory, M. Majumdar, A. Ihme, M. a ďalší

Zdroj: Journal of Chemical Physics; 5/21/2025, Vol. 162 Issue 19, p1-12, 12p

Predmety: MOLECULAR force constants, CHEMICAL kinetics, SUPERCRITICAL fluids, MOLECULAR clusters, MOLECULAR dynamics

Erratum: "From all-atom to rigid monomer treatment of molecular clusters" [J. Chem. Phys. 162, 214101 (2025)].

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

Zdroj: Journal of Chemical Physics. 10/14/2025, Vol. 163 Issue 14, p1-1. 1p.

Predmety: *MONOMERS, *MOLECULAR clusters

REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters.

Autori: Khire, Subodh S. Nakajima, Takahito Gadre, Shridhar R.

Zdroj: Journal of Chemical Physics. 11/14/2023, Vol. 159 Issue 18, p1-9. 9p.

Predmety: *MOLECULAR clusters, *MOLECULAR shapes, *WATER clusters, *PERTURBATION theory, *ALGORITHMS

A Deep Learning Framework for the Electronic Structure of Water: Toward a Universal Model

Autori: Xinyuan Liang Renxi Liu Mohan Chen

Zdroj: Journal of Chemical Theory and Computation. 21:6849-6861

Predmety: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Physics - Atomic and Molecular Clusters, Computational Physics (physics.comp-ph), Atomic and Molecular Clusters (physics.atm-clus), Physics - Computational Physics

Prístupová URL adresa: http://arxiv.org/abs/2503.24050

Site- and Energy-Selective Low-Energy Electron Emission by X-rays in the Aqueous Phase

Autori: Dana Bloß Rémi Dupuy Florian Trinter a ďalší

Zdroj: J Am Chem Soc
Journal of the American Chemical Society 147(25), 22115-22120 (2025). doi:10.1021/jacs.5c06436

Predmety: Chemical Physics (physics.chem-ph), Ions, Energy, Electrical energy, Flüssigkeit, FOS: Physical sciences, Kinetik, Liquids, Elektrische Energie, Article, Kinetics, Physics - Chemical Physics, Physics - Atomic and Molecular Clusters, Atomic and Molecular Clusters (physics.atm-clus)

Prístupová URL adresa: http://arxiv.org/abs/2408.12435
https://bib-pubdb1.desy.de/record/633849