Výsledky vyhľadávania - "3407 Theoretical and computational chemistry (for-2020)"

Comprehensive DFT and NBO study of hydralazine adsorption on pristine and COOH-functionalized SWCNTs

Autori: Maleki, Kimia Hamedani, Shahla Shadi, Melina

Zdroj: Chemical Physics Impact. 11

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), DFT, Single-walled nanotubes, Drug delivery modeling, Hydralazine, Adsorption

Prístupová URL adresa: https://escholarship.org/uc/item/0hq3x14m

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 study of levodopa adsorption on Al-doped BNNTs using DFT and QTAIM for medical application

Autori: Shadi, Melina Hamedani, Shahla Maleki, Kimia

Zdroj: Results in Chemistry. 18

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), Bioengineering (rcdc), Parkinson's Disease (rcdc), Neurodegenerative (rcdc), Biotechnology (rcdc), Brain Disorders (rcdc), Nanotechnology (rcdc), Neurosciences (rcdc), Neurological (hrcs-hc), BNNTs, Drug delivery, Nanocarriers, Levodopa, Parkinson's disease, DFT

Prístupová URL adresa: https://escholarship.org/uc/item/8bx9w5jz

Comparison of Ce( iv )/Th( iv )-alkynyl complexes and observation of a trans -influence ligand series for Ce( iv )

Autori: Yang, Qiaomu Yu, Xiaojuan Lapsheva, Ekaterina a ďalší

Zdroj: Chemical Science. 16(36)

Predmety: 3402 Inorganic Chemistry (for-2020), 34 Chemical Sciences (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 03 Chemical Sciences (for), 34 Chemical sciences (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/35p0q4kt
https://escholarship.org/content/qt35p0q4kt/qt35p0q4kt.pdf

Chemist: A Domain-Specific Language by Chemists for Chemists

Autori: Waldrop, Jonathan M de Jong, Wibe Valeev, Edward F a ďalší

Zdroj: The Journal of Physical Chemistry A. 129(34)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 51 Physical Sciences (for-2020), 5102 Atomic, Molecular and Optical Physics (for-2020), 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics (for), 0306 Physical Chemistry (incl. Structural) (for), 0307 Theoretical and Computational Chemistry (for), 3406 Physical chemistry (for-2020), 3407 Theoretical and computational chemistry (for-2020), 5102 Atomic, molecular and optical physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/6bt5p10t
https://escholarship.org/content/qt6bt5p10t/qt6bt5p10t.pdf

Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry

Autori: Ko, Tsz Wai Deng, Bowen Nassar, Marcel a ďalší

Zdroj: npj Computational Materials. 11(1)

Predmety: 34 Chemical Sciences (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), Networking and Information Technology R&D (NITRD) (rcdc), Machine Learning and Artificial Intelligence (rcdc), 3407 Theoretical and computational chemistry (for-2020), 4016 Materials engineering (for-2020), 5104 Condensed matter physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/79v2825h
https://escholarship.org/content/qt79v2825h/qt79v2825h.pdf

A Murine Model of Radionuclide Lung Contamination for the Evaluation of Americium Decorporation Treatments

Autori: Arino, Trevor Cosby, Alexia G Alvarenga-Vasquez, Jennifer a ďalší

Zdroj: Radiation Research. 203(6)

Predmety: Americium, Animals, Biological Sciences, Biomedical and Clinical Sciences, Chelating Agents, Chemical Sciences, Decontamination, Epidemiology, Female, Health Sciences, Lung, Medical and Health Sciences, Mice, Oncology & Carcinogenesis, Oncology and carcinogenesis, Oncology and Carcinogenesis, Physical Sciences, Theoretical and computational chemistry, Theoretical and Computational Chemistry, Tissue Distribution, 32 Biomedical and Clinical Sciences (for-2020), 34 Chemical Sciences (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 4202 Epidemiology (for-2020), 42 Health Sciences (for-2020), 3211 Oncology and Carcinogenesis (for-2020), Lung (rcdc), Animals (mesh), Lung (mesh), Americium (mesh), Mice (mesh), Chelating Agents (mesh), Tissue Distribution (mesh), Female (mesh), Decontamination (mesh), Lung (mesh), Animals (mesh), Mice (mesh), Americium (mesh), Chelating Agents (mesh), Decontamination (mesh), Tissue Distribution (mesh), Female (mesh), Animals (mesh), Lung (mesh), Americium (mesh), Mice (mesh), Chelating Agents (mesh), Tissue Distribution (mesh), Female (mesh), Decontamination (mesh), 02 Physical Sciences (for), 06 Biological Sciences (for), 11 Medical and Health Sciences (for), Oncology & Carcinogenesis (science-metrix), 3211 Oncology and carcinogenesis (for-2020), 3407 Theoretical and computational chemistry (for-2020), 4202 Epidemiology (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/8gj8q5gd
https://escholarship.org/content/qt8gj8q5gd/qt8gj8q5gd.pdf

An improved guess for the variational calculation of charge-transfer excitations in large systems

Autori: Bogo, Nicola Zhang, Zeyi Head-Gordon, Martin a ďalší

Zdroj: Physical Chemistry Chemical Physics. 27(33)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 51 Physical Sciences (for-2020), 5102 Atomic, Molecular and Optical Physics (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/2vp9c85r
https://escholarship.org/content/qt2vp9c85r/qt2vp9c85r.pdf

BEACON—automated aberration correction for scanning transmission electron microscopy using Bayesian optimization

Autori: Pattison, Alexander J Ribet, Stephanie M Noack, Marcus M a ďalší

Zdroj: npj Computational Materials. 11(1)

Predmety: 51 Physical Sciences (for-2020), 5104 Condensed Matter Physics (for-2020), 3407 Theoretical and computational chemistry (for-2020), 4016 Materials engineering (for-2020), 5104 Condensed matter physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/1615f3nb
https://escholarship.org/content/qt1615f3nb/qt1615f3nb.pdf

Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures

Autori: Shaidu, Yusuf Naik, Mit H Louie, Steven G a ďalší

Zdroj: npj Computational Materials. 11(1)

Predmety: 5108 Quantum Physics (for-2020), 51 Physical Sciences (for-2020), 5104 Condensed Matter Physics (for-2020), 3407 Theoretical and computational chemistry (for-2020), 4016 Materials engineering (for-2020), 5104 Condensed matter physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/8ft8b778
https://escholarship.org/content/qt8ft8b778/qt8ft8b778.pdf

Distinct Electric Fields Enable Common Catalytic Function in Structurally Diverse Enzymes

Autori: Chaturvedi, Shobhit S Goswami, Anubhav Qian, Jiayi a ďalší

Zdroj: Journal of the American Chemical Society. 147(35)

Predmety: 34 Chemical Sciences (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), Bioengineering (rcdc), Static Electricity (mesh), Molecular Dynamics Simulation (mesh), Biocatalysis (mesh), Chorismate Mutase (mesh), Catalytic Domain (mesh), Protein Conformation (mesh), Chorismate Mutase (mesh), Catalytic Domain (mesh), Protein Conformation (mesh), Biocatalysis (mesh), Static Electricity (mesh), Molecular Dynamics Simulation (mesh), Static Electricity (mesh), Molecular Dynamics Simulation (mesh), Biocatalysis (mesh), Chorismate Mutase (mesh), Catalytic Domain (mesh), Protein Conformation (mesh), 03 Chemical Sciences (for), General Chemistry (science-metrix), 34 Chemical sciences (for-2020), 40 Engineering (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/7pf0z68p
https://escholarship.org/content/qt7pf0z68p/qt7pf0z68p.pdf

Spectral broadening and vibronic dynamics of the S2 state of canthaxanthin in the orange carotenoid protein

Autori: Yang, Kunwei M., Nila Mohan T Rose, Justin B a ďalší

Zdroj: The Journal of Chemical Physics. 161(15)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 51 Physical Sciences (for-2020), 5102 Atomic, Molecular and Optical Physics (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/2qd2c9bq
https://escholarship.org/content/qt2qd2c9bq/qt2qd2c9bq.pdf

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Autori: Clary, Jacob M Hull, Olivia A Weinberg, Daniel a ďalší

Zdroj: Journal of Chemical Theory and Computation. 21(9)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 7 Affordable and Clean Energy (sdg), 0307 Theoretical and Computational Chemistry (for), 0601 Biochemistry and Cell Biology (for), 0803 Computer Software (for), Chemical Physics (science-metrix), 3406 Physical chemistry (for-2020), 3407 Theoretical and computational chemistry (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/8g52k5mp
https://escholarship.org/content/qt8g52k5mp/qt8g52k5mp.pdf

The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples

Autori: Thurston, Richard L Shivaram, Niranjan H Weber, Thorsten a ďalší

Zdroj: The Journal of Chemical Physics. 163(2)

Predmety: 34 Chemical Sciences (for-2020), 3407 Theoretical and Computational 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/3n56z77j
https://escholarship.org/content/qt3n56z77j/qt3n56z77j.pdf

Leveraging unlabeled SEM datasets with self-supervised learning for enhanced particle segmentation

Autori: Rettenberger, Luca Szymanski, Nathan J Giunto, Andrea a ďalší

Zdroj: npj Computational Materials. 11(1)

Predmety: 34 Chemical Sciences (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 40 Engineering (for-2020), 51 Physical Sciences (for-2020), 4016 Materials Engineering (for-2020), 5104 Condensed Matter Physics (for-2020), Machine Learning and Artificial Intelligence (rcdc), Networking and Information Technology R&D (NITRD) (rcdc), Batteries, Computational methods, Engineering, Materials for energy and catalysis, Materials science, Structural properties, Synthesis and processing, Theory and computation, 3407 Theoretical and computational chemistry (for-2020), 4016 Materials engineering (for-2020), 5104 Condensed matter physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/9wk575tv
https://escholarship.org/content/qt9wk575tv/qt9wk575tv.pdf

Serial-femtosecond crystallography reveals how a phytochrome variant couples chromophore and protein structural changes

Autori: Sauthof, Luisa Szczepek, Michal Schmidt, Andrea a ďalší

Zdroj: Science Advances. 11(22)

Predmety: 3101 Biochemistry and Cell Biology (for-2020), 31 Biological Sciences (for-2020), 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), Phytochrome (mesh), Crystallography, X-Ray (mesh), Protein Conformation (mesh), Models, Molecular (mesh), Bacterial Proteins (mesh), Phytochrome (mesh), Bacterial Proteins (mesh), Crystallography, X-Ray (mesh), Protein Conformation (mesh), Models, Molecular (mesh), Phytochrome (mesh), Crystallography, X-Ray (mesh), Protein Conformation (mesh), Models, Molecular (mesh), Bacterial Proteins (mesh)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/9h52g4jx
https://escholarship.org/content/qt9h52g4jx/qt9h52g4jx.pdf

Variational Path Sampling of Rare Dynamical Events

Autori: Singh, Aditya N Das, Avishek Limmer, David T

Zdroj: Annual Review of Physical Chemistry. 76(1)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), molecular simulation, enhanced sampling, nonequilibrium, large deviation, theory, rate theory, path sampling, enhanced sampling, large deviation theory, molecular simulation, nonequilibrium, path sampling, rate theory, 0306 Physical Chemistry (incl. Structural) (for), 0307 Theoretical and Computational Chemistry (for), Chemical Physics (science-metrix), 3406 Physical chemistry (for-2020), 3407 Theoretical and computational chemistry (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/5m29p3vp
https://escholarship.org/content/qt5m29p3vp/qt5m29p3vp.pdf

Method-independent cusps for atomic orbitals in quantum Monte Carlo

Autori: Quady, Trine Kay Bumann, Sonja Neuscamman, Eric

Zdroj: The Journal of Chemical Physics. 162(10)

Predmety: 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 3407 Theoretical and Computational Chemistry (for-2020), 51 Physical Sciences (for-2020), 5102 Atomic, Molecular and Optical Physics (for-2020), CSD-04-GPCP-A (c-lbnl-label), 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/7pr322qs
https://escholarship.org/content/qt7pr322qs/qt7pr322qs.pdf

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone

Autori: Bonneville, Christophe Bieberdorf, Nathan Hegde, Arun a ďalší

Zdroj: npj Computational Materials. 11(1)

Predmety: 40 Engineering (for-2020), 4016 Materials Engineering (for-2020), Bioengineering (rcdc), 3407 Theoretical and computational chemistry (for-2020), 4016 Materials engineering (for-2020), 5104 Condensed matter physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/3kp6w183
https://escholarship.org/content/qt3kp6w183/qt3kp6w183.pdf

Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7

Autori: You, Jing-Yang Zhu, Zien Del Ben, Mauro a ďalší

Zdroj: npj Computational Materials. 11(1)

Predmety: 51 Physical Sciences (for-2020), 5104 Condensed Matter Physics (for-2020), 3407 Theoretical and computational chemistry (for-2020), 4016 Materials engineering (for-2020), 5104 Condensed matter physics (for-2020)

Popis súboru: application/pdf

Prístupová URL adresa: https://escholarship.org/uc/item/5xg0r8h0
https://escholarship.org/content/qt5xg0r8h0/qt5xg0r8h0.pdf