Výsledky vyhľadávania - "Chemical Physics"

Spectroscopic Survey of Selectivity Trends in Syngas Conversion over Single Crystal Catalysts

Autori: Degerman, David Lömker, Patrick Soldemo, Markus a ďalší

Zdroj: The Journal of Physical Chemistry C. 129(22):10107-10115

Predmety: kemisk fysik, Chemical Physics

Popis súboru: electronic

Prístupová URL adresa: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-243991
https://doi.org/10.1021/acs.jpcc.5c01914

Continuous Scatterplot and Image Moments for Time-Varying Bivariate Field Analysis of Electronic Structure Evolution

Autori: Mohit Sharma Talha Bin Masood Nanna Holmgaard List a ďalší

Zdroj: IEEE Transactions on Visualization and Computer Graphics. 31:7229-7242

Predmety: Chemical Physics (physics.chem-ph), FOS: Computer and information sciences, Physics - Chemical Physics, Computer Science - Human-Computer Interaction, FOS: Physical sciences, Human-Computer Interaction (cs.HC)

Prístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/40036436
http://arxiv.org/abs/2502.17118

Molecular insights into Yb(III) speciation in sulfate-bearing hydrothermal fluids from X-ray absorption spectra informed by ab initio molecular dynamics

Autori: Xiaodong Zhao Duo Song Sebastian T. Mergelsberg a ďalší

Zdroj: Geochimica et Cosmochimica Acta. 407:240-252

Predmety: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2503.14816

CT symmetry in nonlinear time-dependent electronic structure theories

Autori: Furche, Filipp Chen, Guo P

Zdroj: The Journal of Chemical Physics. 163(17)

Predmety: 5108 Quantum Physics (for-2020), 51 Physical Sciences (for-2020), 02 Physical Sciences (for), 03 Chemical Sciences (for), 09 Engineering (for), 34 Chemical sciences (for-2020), 40 Engineering (for-2020), 51 Physical sciences (for-2020), Chemical Physics (science-metrix), 02 Physical Sciences (for), 03 Chemical Sciences (for), 09 Engineering (for), Chemical Physics (science-metrix), 34 Chemical sciences (for-2020), 40 Engineering (for-2020), 51 Physical sciences (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/0nk0b7fg
https://escholarship.org/content/qt0nk0b7fg/qt0nk0b7fg.pdf

A foundation model for atomistic materials chemistry

Autori: Batatia, Ilyes Benner, Philipp Chiang, Yuan a ďalší

Zdroj: The Journal of Chemical Physics. 163(18)

Predmety: 3403 Macromolecular and Materials Chemistry (for-2020), 34 Chemical Sciences (for-2020), Networking and Information Technology R&D (NITRD) (rcdc), Machine Learning and Artificial Intelligence (rcdc), Bioengineering (rcdc), Generic health relevance (hrcs-hc), 02 Physical Sciences (for), 03 Chemical Sciences (for), 09 Engineering (for), Chemical Physics (science-metrix), 34 Chemical sciences (for-2020), 40 Engineering (for-2020), 51 Physical sciences (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/6jf6869j
https://escholarship.org/content/qt6jf6869j/qt6jf6869j.pdf

A fluctuating hydrodynamics model for nanoscale surfactant-laden interfaces

Autori: Bell, John B Nonaka, Andrew Garcia, Alejandro L

Zdroj: The Journal of Chemical Physics. 163(18)

Predmety: 02 Physical Sciences (for), 03 Chemical Sciences (for), 09 Engineering (for), Chemical Physics (science-metrix), 34 Chemical sciences (for-2020), 40 Engineering (for-2020), 51 Physical sciences (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/7dp6d4qn
https://escholarship.org/content/qt7dp6d4qn/qt7dp6d4qn.pdf

Voltage-dependent surface IR spectra of water at gold electrodes from machine-learned ab initio dipoles

Autori: Goldsmith, Zachary K Andrade, Marcos F Calegari Selloni, Annabella

Zdroj: The Journal of Chemical Physics. 163(17)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), Machine Learning and Artificial Intelligence (rcdc), Networking and Information Technology R&D (NITRD) (rcdc), Bioengineering (rcdc), 02 Physical Sciences (for), 03 Chemical Sciences (for), 09 Engineering (for), Chemical Physics (science-metrix), 34 Chemical sciences (for-2020), 40 Engineering (for-2020), 51 Physical sciences (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/8sq8n4nt
https://escholarship.org/content/qt8sq8n4nt/qt8sq8n4nt.pdf

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

Autori: Masud, Mehdi Viera, Jarek Ben‐Akacha, Azza a ďalší

Zdroj: ChemPhysChem

Predmety: 3403 Macromolecular and Materials Chemistry (for-2020), 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 7 Affordable and Clean Energy (sdg), UV/vis spectroscopy, chirality, density functional calculations, perovskite phases, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics (for), 0306 Physical Chemistry (incl. Structural) (for), 0307 Theoretical and Computational Chemistry (for), Chemical Physics (science-metrix), 3403 Macromolecular and materials chemistry (for-2020), 3406 Physical chemistry (for-2020)

Prístupová URL adresa: https://escholarship.org/uc/item/2xm8d7z5

Atomistically resolved hot exciton relaxation dynamics in CdSe quantum dots: Experiment and theory

Autori: Ghosh, Arnab Peng, Kaiyue Brosseau, Patrick J a ďalší

Zdroj: The Journal of Chemical Physics. 163(10)

Predmety: 51 Physical Sciences (for-2020), 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 02 Physical Sciences (for), 03 Chemical Sciences (for), 09 Engineering (for), Chemical Physics (science-metrix), 34 Chemical sciences (for-2020), 40 Engineering (for-2020), 51 Physical sciences (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/7ng4g8dk
https://escholarship.org/content/qt7ng4g8dk/qt7ng4g8dk.pdf

What the Boltzmann Money Game Teaches Us about Statistical Mechanics (and Maybe Economics)

Autori: Dmitrii E. Makarov

Zdroj: The Journal of Physical Chemistry Letters. 16:9894-9899

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Statistical Mechanics (cond-mat.stat-mech), FOS: Physical sciences, Statistical Mechanics

Prístupová URL adresa: http://arxiv.org/abs/2507.22180

Exact Static Linear Response of Excited States from Ensemble Density Functional Theory

Autori: Lucien Dupuy Emmanuel Fromager

Zdroj: The Journal of Physical Chemistry A. 129:9095-9109

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2506.16363

A Reduced Cost Two-Component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential

Autori: Somesh Chamoli Malaya K. Nayak Achintya Kumar Dutta

Zdroj: Journal of Chemical Theory and Computation. 21:8823-8832

Predmety: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2506.06805

Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution

Autori: Ádám Ganyecz Zsolt Benedek Klára Petrov a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:8737-8752

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Strongly Correlated Electrons (cond-mat.str-el), Strongly Correlated Electrons, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2508.15681

The Role of Counterions in the Assembly of Charged Virus-Like Shells

Autori: Ya-Wen Hsiao Magnus Hedström Maxim G. Ryadnov a ďalší

Zdroj: The Journal of Physical Chemistry B. 129:9633-9642

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2508.05723

Aufbau Suppressed Coupled Cluster As a Post-Linear-Response Method

Autori: Trine Kay Quady Harrison Tuckman Eric Neuscamman

Zdroj: Journal of Chemical Theory and Computation. 21:8843-8852

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2506.16680

Slimmer Geminals For Accurate F12 Electronic Structure Models

Autori: Samuel R. Powell Kshitijkumar A. Surjuse Bimal Gaudel a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21:8833-8842

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2506.10780

Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory

Autori: Christopher J. N. Coveney

Zdroj: The Journal of Physical Chemistry A. 129:8689-8698

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Strongly Correlated Electrons (cond-mat.str-el), Materials Science, Strongly Correlated Electrons, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2505.18910

Mo Atom Rearrangement Drives Layer-Dependent Reactivity in Two-Dimensional MoS2

Autori: Zifan Wang Jiaxuan Wen Tina Mihm a ďalší

Zdroj: Journal of the American Chemical Society. 147:35109-35117

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2509.04648

Static Contact Angles of Mixtures: Classical Density Functional Theory and Experimental Investigation

Autori: Benjamin Bursik Nikolaos Karadimitriou Holger Steeb a ďalší

Zdroj: Industrial & Engineering Chemistry Research. 64:18214-18224

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Statistical Mechanics (cond-mat.stat-mech), Fluid Dynamics (physics.flu-dyn), FOS: Physical sciences, Fluid Dynamics, Statistical Mechanics

Prístupová URL adresa: http://arxiv.org/abs/2506.21007

H2O and CO2 Sorption in Ion-Exchange Sorbents: Distinct Interactions in Amine Versus Quaternary Ammonium Materials

Autori: Golnaz Najaf Tomaraei Sierra Binney Ryan Stratton a ďalší

Zdroj: ACS Applied Materials & Interfaces. 17:53547-53562

Predmety: Chemical Physics (physics.chem-ph), Chemical Physics, Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

Prístupová URL adresa: http://arxiv.org/abs/2508.03909