المؤلفون: José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Space Science, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, wave function theory, wave function approximations, wave function ansatzes, separation parameter ν, rasci wave function, findings collectively highlight, fast electrons within, computationally affordable strategy, challenging chemical systems, homogeneous electron gas, termed wft -<, novel hybrid approach, occupation correlation energy, correlation energy, wft -<, novel criterion, electron density, correlation functional, wft approach, small occupation, orbital space, natural orbitals

Relation: https://figshare.com/articles/journal_contribution/Small-Occupation_Density_Functional_Correlation_Energy_Correction_to_Wave_Function_Approximations/25008957

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01067.s001
https://figshare.com/articles/journal_contribution/Small-Occupation_Density_Functional_Correlation_Energy_Correction_to_Wave_Function_Approximations/25008957

المؤلفون: Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Donald G. Truhlar, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo

مصطلحات موضوعية: Biophysics, Biochemistry, Evolutionary Biology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, nonlocal correlation energy, computational method used, many density functionals, seriously large errors, different chemical natures, step organic reactions, many organic reactions, five transition states, available functionals provide, complex ambimodal cycloaddition, transition states, chemical reactions, tested functionals, large molecules, multifaceted reactions, complex reactions, three products, results show, predicting whether, parameters varied, one another, modeling multi, complex mechanism

Relation: https://figshare.com/articles/journal_contribution/Modeling_Multi-Step_Organic_Reactions_Can_Density_Functional_Theory_Deliver_Misleading_Chemistry_/25302168

الاتاحة: https://doi.org/10.1021/jacs.3c12713.s001
https://figshare.com/articles/journal_contribution/Modeling_Multi-Step_Organic_Reactions_Can_Density_Functional_Theory_Deliver_Misleading_Chemistry_/25302168

المؤلفون: Xiaochuan Ren, Jingxiang Zou, Haodong Zhang, Wei Li, Shuhua Li

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Physiology, Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, strongly correlated systems, singlet ground states, 1 – 4, static correlation energy, accurate static correlation, electronic structure calculations, pair correlation based, gvb orbitals ), >- block (<, pair correlation, calculations demonstrate, work highlights, quantitative descriptions, n <, independent amplitudes, hamiltonian matrices, first implemented, excitation operators, effective equations, alternative method

Relation: https://figshare.com/articles/journal_contribution/Block-Correlated_Coupled_Cluster_Theory_with_up_to_Four-Pair_Correlation_for_Accurate_Static_Correlation_of_Strongly_Correlated_Systems/24986222

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03373.s001
https://figshare.com/articles/journal_contribution/Block-Correlated_Coupled_Cluster_Theory_with_up_to_Four-Pair_Correlation_for_Accurate_Static_Correlation_of_Strongly_Correlated_Systems/24986222

المؤلفون: Hou, Lin, Irons, Tom J. P., Wang, Yanyong, Furness, James W., Wibowo-Teale, Andrew M., Sun, Jianwei

مصطلحات موضوعية: Coupled-cluster methods, Density functional theory, Exchange interactions, Local density approximations, Correlation energy, Basis sets, Coupling constants, Density-matrix

Relation: https://nottingham-repository.worktribe.com/output/29272344; The Journal of Chemical Physics; Volume 160; Issue 1; https://nottingham-repository.worktribe.com/file/29272344/1/Capturing%20the%20electron%E2%80%93electron%20cusp%20with%20the%20coupling-constant%20averaged%20exchange%E2%80%93correlation%20hole%3A%20A%20case%20study%20for%20Hooke%E2%80%99s%20atoms

الاتاحة: https://doi.org/10.1063/5.0173370
https://nottingham-repository.worktribe.com/file/29272344/1/Capturing%20the%20electron%E2%80%93electron%20cusp%20with%20the%20coupling-constant%20averaged%20exchange%E2%80%93correlation%20hole%3A%20A%20case%20study%20for%20Hooke%E2%80%99s%20atoms
https://nottingham-repository.worktribe.com/output/29272344

المؤلفون: Lehtola, Susi, Marques, Miguel A. L.

المساهمون: Department of Chemistry

مصطلحات موضوعية: Generalized gradient approximation, Gaussian-basis sets, Fock wave-functions, Correlation-energy, Broad accuracy, Electronic-structure, Exchange, Hybrid, Atoms, Thermochemistry, Chemical sciences

وصف الملف: application/pdf

Relation: Lehtola , S & Marques , M A L 2023 , ' Reproducibility of density functional approximations : How new functionals should be reported ' , Journal of Chemical Physics , vol. 159 , no. 11 . https://doi.org/10.1063/5.0167763; ORCID: /0000-0001-6296-8103/work/145456867; http://hdl.handle.net/10138/569614; d89cb359-8af4-4838-be1f-63fa2a3d339a; 001074639700002

الاتاحة: http://hdl.handle.net/10138/569614

المؤلفون: Das, Chinmay, Maji, Partha Sona, Ghosh, Saptarshi, Bulchandani, Krishna, Thakur, Pooja, Mahanta, Deepsikha, Jain, Harshit

المصدر: Frontiers in Advanced Materials Research; Volume 6, Issue 1, Year 2024; 34-50 ; 2582-2195 ; 10.34256/famr241

مصطلحات موضوعية: Ion acoustic wave, quantum diffraction, exchange correlation energy, relativistic degeneracy, Sagdeev pseudo-potential method

وصف الملف: application/pdf

Relation: https://sietjournals.com/index.php/famr/article/view/244/184; https://sietjournals.com/index.php/famr/article/view/244

الاتاحة: https://sietjournals.com/index.php/famr/article/view/244
https://doi.org/10.34256/famr2414

المؤلفون: Kim, Kwang S., Suh, Seung Bum, Kim, Jong Chan, Hong, Byung Hee, Lee, Eun Cheol, Yun, Sunggoo, Tarakeshwar, P, Lee, JY, Kim, Y, Ihm, H, Kim, HG, Lee, JW, Kim, JK, Lee, HM, Kim, D, Cui, CZ, Youn, SJ, Chung, HY, Choi, HS, Lee, CW, Cho, SJ, Jeong, S, Cho, JH

المساهمون: Hong, Byung Hee

مصطلحات موضوعية: POTENTIAL-ENERGY SURFACE, GAS CORRELATION-ENERGY, AB-INITIO, BENZENE DIMER, TRANSMEMBRANE CHANNEL, SOLVATED GRAMICIDIN, ELECTRON-GAS, BASIS-SET, SEMIEMPIRICAL METHODS, VIBRATIONAL-SPECTRA

Relation: Journal of the American Chemical Society, Vol.124 No.47, pp.14268-14279; https://hdl.handle.net/10371/204678; 000179404200055; 2-s2.0-0037184457; 216684

الاتاحة: https://hdl.handle.net/10371/204678
https://doi.org/10.1021/ja0259786

المؤلفون: Bandyopadhyay, Prasanta, Isamura, Bienfait, Popelier, Paul

المصدر: Bandyopadhyay , P , Isamura , B & Popelier , P 2025 , ' Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation ' , The Journal of chemical physics .

مصطلحات موضوعية: FFLUX, Δ-learning, dispersion interaction, atomic correlation energy, Gaussian Process Regression, grey wolf machine learning, Müller approximation, Quantum Chemical Topology, two-particle density matrix

الاتاحة: https://research.manchester.ac.uk/en/publications/25832b5c-f727-4c28-8261-ce21c046178c

المؤلفون: QIN Bo, LUO QuanYi, FENG WeiWei, ZHANG Peng, ZHAO ZhenHua, LI ZiXian, WANG Zhuo

المصدر: Jixie qiangdu, Pp 262-270 (2023)

مصطلحات موضوعية: Learning sample screening, Correlation energy fluctuation evaluation, Rolling bearing, Deep belief neural network, Fault recognition rate, Mechanical engineering and machinery, TJ1-1570, Materials of engineering and construction. Mechanics of materials, TA401-492

وصف الملف: electronic resource

Relation: http://www.jxqd.net.cn/thesisDetails#10.16579/j.issn.1001.9669.2023.02.002; https://doaj.org/toc/1001-9669

URL الوصول: https://doaj.org/article/764df842fc2341df9127644ad28ad312

المؤلفون: WANG Bei, SHI Lu, CHEN Jinguang

المصدر: Xi'an Gongcheng Daxue xuebao, Vol 36, Iss 6, Pp 124-133 (2022)

مصطلحات موضوعية: object tracking, average peck-to correlation energy, occlusion criterion, fast scale filter, kalman filter, Materials of engineering and construction. Mechanics of materials, TA401-492, Environmental engineering, TA170-171

وصف الملف: electronic resource

Relation: http://journal.xpu.edu.cn/en/#/digest?ArticleID=1282; https://doaj.org/toc/1674-649X

URL الوصول: https://doaj.org/article/2cd2453b57ce48798ab2eebff904de97

المؤلفون: Ibon Alkorta (537241), Paul L. A. Popelier (11466731)

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Physiology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, relevant dihedral angle, previous studies showed, nuclear magnetic resonance, force field fflux, capped amino acids, >‑ coupling constants, correlation energy v, h ′) makes, 3 , peptide bond ), correlation energy, h ′), five peptide, bond order, r <, j <, shape h, >( h, suitable candidate, sub ><, qtaim ’, protein direction, main aim

Relation: https://figshare.com/articles/journal_contribution/Linking_the_Interatomic_Exchange-Correlation_Energy_to_Experimental_i_J_i_Coupling_Constants/21834202

الاتاحة: https://doi.org/10.1021/acs.jpca.2c07693.s001

المؤلفون: Zhang Wenbo, Liu Gang, Zhang Liang, Wang Mingchang, Liu Sen

المصدر: Hangkong bingqi, Vol 29, Iss 3, Pp 33-41 (2022)

مصطلحات موضوعية: missile, infrared aerial small target, target tracking, siamese networks, average peak to correlation energy, kalman filter, Motor vehicles. Aeronautics. Astronautics, TL1-4050

وصف الملف: electronic resource

Relation: https://www.aeroweaponry.avic.com/fileup/1673-5048/PDF/1658972593398-454679098.pdf; https://doaj.org/toc/1673-5048

URL الوصول: https://doaj.org/article/3e6e4f5c371f4cff9ac310bdb69e1b4c

المؤلفون: Adam L. Baskerville, Conor Gray, Hazel Cox

المصدر: Royal Society Open Science, Vol 10, Iss 3 (2023)

مصطلحات موضوعية: energy–density relation, radial density, energy density, correlation energy, Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2054-5703

URL الوصول: https://doaj.org/article/819d8ba046e146fd84135df4189c47e1

المؤلفون: Kaplan, Aaron, Levy, Mel, Perdew, John P., Kaplan|0000-0003-3439-4856, Perdew|0000-0003-4237-824X

مصطلحات موضوعية: Appropriate norms, Density functional theory, Density functionals, Electronic structure, Exact constraints, Exchange-correlation energy

وصف الملف: 26 pages

Relation: Annual Reviews; https://doi.org/10.1146/annurev-physchem-062422-013259; Annual Review of Physical Chemistry, Vol. 74, Iss. 1; Faculty/ Researcher Works; http://hdl.handle.net/20.500.12613/10871

الاتاحة: https://hdl.handle.net/20.500.12613/10871

المؤلفون: Ameer F. Shamkhi, Maryam Hakim AL-Quraishi, Qassim Shamkhi AL-Khafaji, Shaymaa awad kadhim, Hawraah hashem abbasde

المصدر: International Journal of Novel Research in Physics Chemistry & Mathematics, 10(3), 107-114, (2023-11-10)

مصطلحات موضوعية: correlation energy, Hartree- Fock, atomic units, atomic properties, Hamiltonian operator

Relation: https://doi.org/10.5281/zenodo.10100748; https://doi.org/10.5281/zenodo.10100749; oai:zenodo.org:10100749

الاتاحة: https://doi.org/10.5281/zenodo.10100749
https://www.noveltyjournals.com/upload/paper/Evaluation%20of%20the%20ground%20state-10112023-1.pdf

المؤلفون: Adam L Baskerville, Conor Gray, Hazel Cox

مصطلحات موضوعية: Chemical sciences, Physical chemistry, Physical sciences, correlation energy, energy density, energy–density relation, radial density, energy-density relation, 51 Physical Sciences, 34 Chemical Sciences, 3406 Physical Chemistry, 7 Affordable and Clean Energy

Relation: 10779/uos.25048127.v1; https://figshare.com/articles/journal_contribution/Correlated_energy_from_radial_density-energy_relations/25048127

الاتاحة: https://figshare.com/articles/journal_contribution/Correlated_energy_from_radial_density-energy_relations/25048127

المؤلفون: Martin Šulka, Katarína Šulková, Petr Jurečka, Matúš Dubecký

مصطلحات موضوعية: Biochemistry, Biotechnology, Computational Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, trial wave function, proposed approach provides, multireference methods cover, energy state obeying, 2 , state solution, correlation energy, useful procedure, small molecules, quantum chemistry, overall accuracy, nondynamic components, multiple systems, fundamental concept, elongated configurations, conveniently project, clear distinction, boundary condition, bond breaking, actual contributions

Relation: https://figshare.com/articles/journal_contribution/Dynamic_and_Nondynamic_Electron_Correlation_Energy_Decomposition_Based_on_the_Node_of_the_Hartree_Fock_Slater_Determinant/24534122

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00828.s001
https://figshare.com/articles/journal_contribution/Dynamic_and_Nondynamic_Electron_Correlation_Energy_Decomposition_Based_on_the_Node_of_the_Hartree_Fock_Slater_Determinant/24534122

المؤلفون: Nguyen, Thien T., Le, Phong Q., Helminen, Jussi, Sipilä, Jussi

المساهمون: Department of Chemistry, Jussi Sipilä / Principal Investigator

مصطلحات موضوعية: 5-5 lignin model dimer, Oxidative coupling, NMR chemical shift, DFT functionals, GENERALIZED GRADIENT APPROXIMATION, CORRELATION-ENERGY, EXCHANGE, HYDRODEOXYGENATION, BEHAVIOR, SPECTRA, ACID, Chemical sciences

وصف الملف: application/pdf

Relation: T. T. N. would like to thank the Erasmus Mundus Scholarship (Advanced Spectroscopy in Chemistry master program: 2009-2011) for the financial support.; Nguyen , T T , Le , P Q , Helminen , J & Sipilä , J 2021 , ' The H-1 and C-13 chemical shifts of 5-5 lignin model dimers : An evaluation of DFT functionals ' , Journal of Molecular Structure , vol. 1226 , 129300 . https://doi.org/10.1016/j.molstruc.2020.129300; http://hdl.handle.net/10138/354575; 75697529-cc87-4d59-8e4c-0fa01dd5256b; 000600569700007

الاتاحة: http://hdl.handle.net/10138/354575

المؤلفون: Hegedüsová, Lea, KuteI', Rastislav, Medved', Miroslav, Pašteka, Lukáš Félix, Cigáň, Marek, Budzák, Šimon

المصدر: Hegedüsová , L , KuteI' , R , Medved' , M , Pašteka , L F , Cigáň , M & Budzák , Š 2023 , ' Thermal isomerization of phenylazoindoles : Inversion or rotation? That is the question ' , International Journal of Quantum Chemistry , vol. 123 , no. 24 , e27120 . https://doi.org/10.1002/qua.27120

مصطلحات موضوعية: azoindoles, correlation energy, density functional theory, multireference methods, thermal isomerization

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/11370/510b4078-e0d7-4b94-9062-a6ac54fcbc03
https://research.rug.nl/en/publications/510b4078-e0d7-4b94-9062-a6ac54fcbc03
https://doi.org/10.1002/qua.27120
https://pure.rug.nl/ws/files/829640154/Int_J_of_Quantum_Chemistry_-_2023_-_Heged_sov_-_Thermal_isomerization_of_phenylazoindoles_Inversion_or_rotation_That_is.pdf
http://www.scopus.com/inward/record.url?scp=85151476454&partnerID=8YFLogxK

المؤلفون: Faba, Javier, Martín, Vicente, Robledo Martín, Luis Miguel

المساهمون: UAM. Departamento de Física Teórica

مصطلحات موضوعية: Correlation Energy, Field Values, Lipkin Model, Mean Field Methods, Performance, Quantum Correlations, Quantum Discords, Quantum Many-Body Problems, Three-Level, Física

وصف الملف: application/pdf

Relation: Physical Review A - Atomic, Molecular, and Optical Physics and Quantum Information; https://doi.org/10.1103/PhysRevA.105.062449; Gobierno de España. PGC2018-094583-B-I00; Physical Review A 105.6 (2022): 062449; 2469-9926 (print); 2469-9934 (online); http://hdl.handle.net/10486/706045; 062449-1; 062449-11; 105

الاتاحة: http://hdl.handle.net/10486/706045
https://doi.org/10.1103/PhysRevA.105.062449