المؤلفون: Lindahl, Erik

المساهمون: Friedman, Ran, Oruganti, Baswanth, Řezáč, Jan

المصدر: Linnaeus University Dissertations.

مصطلحات موضوعية: Density Functional Theory (DFT), Molecular Dynamics (MD), Free Energy Pertubation, (FEP) Energy Decomposition Analysis (EDA), Tyrosine kinase inhibitors (TKIs), Chronic Myeloid Leukemia (CML), Acute Myeloid Leukemia (AML), Organic Chemistry, Organisk kemi

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-133442
https://doi.org/10.15626/LUD.544.2024
https://lnu.diva-portal.org/smash/get/diva2:1914125/FULLTEXT01.pdf
https://lnu.diva-portal.org/smash/get/diva2:1914125/PREVIEW01.jpg

المؤلفون: Reza Ghiasi, Alireza Valizadeh

المصدر: Results in Chemistry, Vol 5, Iss , Pp 100768- (2023)

مصطلحات موضوعية: Cycloplatinated thiosemicarbazones, B12N12 nano-cage, Polarizable continuum model (PCM), Energy decomposition analysis (EDA), Extended transition state-natural orbitals for chemical valence (ETS-NOCV), Charge decomposition analysis (CDA), Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715623000073; https://doaj.org/toc/2211-7156

URL الوصول: https://doaj.org/article/542f310dd38541759ffcc880e6238285

المؤلفون: Mrinal Kanti Dash, Santanab Giri, Gobinda Chandra De, Radha Das, Gourisankar Roymahapatra

المصدر: International Journal of HIT Transaction on ECCN, Vol. 7(1A (2021)), 9-20, (2021-06-15)

مصطلحات موضوعية: Energy decomposition analysis(EDA), topological analysis, Multiwfn package

Relation: https://doi.org/10.5281/zenodo.5892568; https://doi.org/10.5281/zenodo.5892569; oai:zenodo.org:5892569

الاتاحة: https://doi.org/10.5281/zenodo.5892569

المؤلفون: Santos, Lucas de Azevedo, Hamlin, Trevor A., Ramalho, Teodorico C., Bickelhaupt, F. Matthias

المصدر: Physical Chemistry Chemical Physics

مصطلحات موضوعية: Pnictogen bonds, KS-MO, Kohn-Sham molecular orbital theory, Energy decomposition analysis (EDA), Voronoi deformation density (VDD)

وصف الملف: application/pdf

Relation: SANTOS, L. de A. et al. The pnictogen bond: a quantitative molecular orbital picture. Physical Chemistry Chemical Physics, [S.l.], v. 23, p. 13842-13852, June 2021. DOI:10.1039/D1CP01571K.; http://repositorio.ufla.br/jspui/handle/1/48861

الاتاحة: http://repositorio.ufla.br/jspui/handle/1/48861

المؤلفون: Piotr Niemiec, Renata Tokarz-Sobieraj, Małgorzata Witko

المصدر: Molecules; Volume 27; Issue 1; Pages: 187

مصطلحات موضوعية: heteropolyacids, DFT calculations, correlations analysis, redox potential, energy decomposition analysis (EDA)

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Materials Chemistry; https://dx.doi.org/10.3390/molecules27010187

الاتاحة: https://doi.org/10.3390/molecules27010187

المؤلفون: Sukpattanacharoen, Chattarika, Kumar, Prashant, Kungwan, Nawee, Escudero, Daniel

المصدر: Academic Journal for Thai Researchers in Europe, 1(1), (2020-12-31)

مصطلحات موضوعية: Isoquinolinyl pyrazolate Pt(II) complex, Cooperativity in non-covalent interactions, Cooperativity effects, Energy decomposition analysis (EDA)

Relation: https://zenodo.org/communities/ajtre; https://doi.org/10.5281/zenodo.4383323; https://doi.org/10.5281/zenodo.4383324; oai:zenodo.org:4383324

الاتاحة: https://doi.org/10.5281/zenodo.4383324

المؤلفون: Andres, Juan, Ayers, Paul, A. Boto, Roberto, Carbo-Dorca, Ramon, Chermette, henry, Cioslowski, Jerzy, Contreras‐García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar-Zadeh, Farnaz, Joubert, Laurent, Martín Pendás, Angel, Matito, Eduard

مصطلحات موضوعية: Energy Decomposition Analysis (EDA, interaction energy, partitioning, chemical bonding, status of the methods

وصف الملف: application/pdf

Relation: ANDRÉS, Juan, et al. Nine questions on energy decomposition analysis. Journal of computational chemistry, 2019, 40.26: 2248-2283.; http://hdl.handle.net/10234/184908; https://doi.org/10.1002/jcc.26003

الاتاحة: http://hdl.handle.net/10234/184908
https://doi.org/10.1002/jcc.26003

المؤلفون: Jordi Poater, Miquel Duran, Miquel Solà

المصدر: Frontiers in Chemistry, Vol 6 (2018)

مصطلحات موضوعية: acenes, phenacenes, aromaticity, density functional theory (DFT), energy decomposition analysis (EDA), turn-upside-down approach, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/article/10.3389/fchem.2018.00561/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/cbcf764a77e04dbcaa4a2c71b01dfdd3

المؤلفون: Poater, J., Paauwe, J., Pan, S., Merino, G., Guerra, C. Fonseca, Bickelhaupt, F. M.

المصدر: Poater , J , Paauwe , J , Pan , S , Merino , G , Guerra , C F & Bickelhaupt , F M 2017 , ' Kekulene: Structure, stability and nature of H•••H interactions in large PAHs ' , Molecular Astrophysics , vol. 8 , pp. 19-26 . https://doi.org/10.1016/j.molap.2017.05.003

مصطلحات موضوعية: DFT calculations, Energy decomposition analysis (EDA), H stripping, H•••H interaction, Kekulene, N[sbnd]heterocycles, Polycyclic aromatic hydrocarbons (PAHs), /dk/atira/pure/sustainabledevelopmentgoals/life_below_water, name=SDG 14 - Life Below Water

وصف الملف: application/pdf

الاتاحة: https://research.vu.nl/en/publications/2414bce8-84d1-4761-b9ea-3e6e8fe7ac31
https://doi.org/10.1016/j.molap.2017.05.003
https://hdl.handle.net/1871.1/2414bce8-84d1-4761-b9ea-3e6e8fe7ac31
https://research.vu.nl/ws/files/282723657/Kekulene_Structure_stability_and_nature_of_H_H_interactions_in_large_PAHs.pdf
http://www.scopus.com/inward/record.url?scp=85020245317&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85020245317&partnerID=8YFLogxK

المؤلفون: Prasenjit Das, Pratim Kumar Chattaraj

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Marine Biology, Chemical Sciences not elsewhere classified, Electrides, Li(0) complexes, non-nuclear attractor (NNA), electron localisation function (ELF) basin, energy decomposition analysis (EDA), socio, phil

Relation: https://doi.org/10.6084/m9.figshare.18319347.v1

الاتاحة: https://doi.org/10.6084/m9.figshare.18319347.v1

المؤلفون: Phuong Loan, Huynh Thi, Hoa, Le Thi, Quang, Duong Tuan, Sy, Tran Duc, Hiep, Dang Tan, Tat, Pham Van, Ai Nhung, Nguyen Thi

المصدر: Vietnam Journal of Chemistry; Vol 54, No 4 (2016); 501 ; Tạp chí Hóa học; Vol 54, No 4 (2016); 501 ; 0866-7144

مصطلحات موضوعية: Density functional theory, Bond dissociation energies (BDEs), Energy decomposition analysis (EDA), Natural Orbitals for Chemical Valence (NOCV)

وصف الملف: application/pdf

Relation: http://vjs.ac.vn/index.php/vjchem/article/view/0866-7144.2016-00355/7373; http://vjs.ac.vn/index.php/vjchem/article/view/0866-7144.2016-00355

الاتاحة: http://vjs.ac.vn/index.php/vjchem/article/view/0866-7144.2016-00355

المؤلفون: Halina Szatylowicz, Olga Stasyuk, Célia Fonseca Guerra, Tadeusz Krygowski

المصدر: Crystals; Volume 6; Issue 3; Pages: 29

مصطلحات موضوعية: nitro group, crystal structures, hydrogen bond, Voronoi deformation density, energy decomposition analysis (EDA)

وصف الملف: application/pdf

Relation: Crystal Engineering; https://dx.doi.org/10.3390/cryst6030029

الاتاحة: https://doi.org/10.3390/cryst6030029

المؤلفون: Ahmad, Shah Masood

مصطلحات موضوعية: slippage span model, turnover frequency (TOF), metal slippage, DFT calculations, Acetylene [2+2+2] cycloaddition, Mo, activation strain analysis (ASA), energy decomposition analysis (EDA), indenyl effect, Rh, Acetylene [2+2+2] cycloaddition, DFT calculations, Rh, Cr, Mo, W, turnover frequency (TOF), activation strain analysis (ASA), energy decomposition analysis (EDA), half-sandwich complexes, indenyl effect, metal slippage, slippage span model, Cr, half-sandwich complexes, Settore CHIM/02 - Chimica Fisica

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______3657::27d281ac9ede80bc0a9ad1793a7c7370
http://hdl.handle.net/11577/3422346

المؤلفون: Mihail Atanasov, Claude A. Daul, E. Penka Fowe

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: https://doc.rero.ch/record/5178/files/1_daul_cbm.pdf.

مصطلحات موضوعية: Energy decomposition analysis (EDA, Laplacian of the electron density, Electronic localization function (ELF, Angular overlap model

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.429.6780

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.429.6780

المؤلفون: David L. Cooper, Ramon Carbó-Dorca, Vincent Tognetti, Jerzy Cioslowski, Julien Pilmé, Bernard Silvi, Laurent Joubert, Henry Chermette, W. H. Eugen Schwarz, Ángel Martín Pendás, Shant Shahbazian, Yirong Mo, Eloy Ramos-Cordoba, Julia Contreras-García, Eduard Matito, Carlo Gatti, Paul L. A. Popelier, Pedro Salvador, Emilie-Laure Zins, Farnaz Heidar-Zadeh, Paul W. Ayers, Krzysztof Szalewicz, Alston J. Misquitta, Roberto A. Boto, Martin Rahm, Gernot Frenking, István Mayer, Miquel Solà, Juan Andrés, Frank Weinhold

المساهمون: Universitat Jaume I, McMaster University [Hamilton, Ontario], Universidade de Aveiro, Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona (IQCC), Universitat de Girona (UdG), Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Liverpool, Philipps Universität Marburg, Istituto di Scienze e Tecnologie Molecolari = Institute of Molecular Science and Technologies (ISTM-CNR [Perugia - Milano]), University of Luxembourg [Luxembourg], Queen's University [Kingston, Canada], Chimie Organique et Bioorganique : Réactivité et Analyse (COBRA), Institut Normand de Chimie Moléculaire Médicinale et Macromoléculaire (INC3M), Institut de Chimie du CNRS (INC)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie Organique Fine (IRCOF), Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Universidad de Oviedo [Oviedo], Universidad del Pais Vasco / Euskal Herriko Unibertsitatea [Espagne] (UPV/EHU), Donostia International Physics Center (DIPC), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), Hungarian Academy of Sciences (MTA), Queen Mary University of London (QMUL), Western Michigan University [Kalamazoo], University of Manchester [Manchester], Chalmers University of Technology [Göteborg], Universitat de Girona [Girona], Tsinghua University [Beijing] (THU), Universität Siegen [Siegen], Shahid Beheshti University, University of Delaware [Newark], University of Wisconsin-Madison, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies (MONARIS)

المصدر: Andrés, Juan Ayers, Paul W. Boto, Roberto A. Carbó-Dorca, Ramon Chermette, Henry Cioslowski, Jerzy Contreras-García, Julia Cooper, David L. Frenking, Gernot Gatti, Carlo Heidar-Zadeh, Farnaz Joubert, Laurent Martin Pendas, Ángel Matito i Gras, Eduard Mayer, István Misquitta, Alston J. Mo, Yirong Pilmé, Julien Popelier, Paul L.A. Rahm, Martin Ramos Cordoba, Eloy. Salvador Sedano, Pedro Schwarz, W.H. Eugen Shahbazian, Shant Silvi, Bernard Solà i Puig, Miquel Szalewicz, Krzysztof Tognetti, Vincent Weinhold, Frank Zins, Émilie-Laure 2019 Nine Question on Energy Decomposition Analysis Journal of Computational Chemistry 40 26 2248 2283
© Journal of Computational Chemistry, 2019, vol. 40, núm. 26, p. 2248-2283
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2019, 40 (26), pp.2248-2283. ⟨10.1002/jcc.26003⟩
Scopus
RUO: Repositorio Institucional de la Universidad de Oviedo
Universidad de Oviedo (UNIOVI)
Journal of computational chemistry 40 (2019): 2248–2283. doi:10.1002/jcc.26003
info:cnr-pdr/source/autori:Andres, Juan; Ayers, Paul W.; Boto, Roberto A.; Carbo-Dorca, Ramon; Chermette, Henry; Cioslowski, Jerzy; Contreras-Garcia, Julia; Cooper, David L.; Frenking, Gernot; Gatti, Carlo; Heidar-Zadeh, Farnaz; Joubert, Laurent; Martin Pendas, Angel; Matito, Eduard; Mayer, Istvan; Misquitta, Alston J.; Mo, Yirong; Pilme, Julien; Popelier, Paul L. A.; Rahm, Martin; RamosCordoba, Eloy; Salvador, Pedro; Schwarz, W. H. Eugen; Shahbazian, Shant; Silvi, Bernard; Sola, Miquel; Szalewicz, Krzysztof; Tognetti, Vincent; Weinhold, Frank; Zins, Emilie-Laure/titolo:Nine questions on energy decomposition analysis/doi:10.1002%2Fjcc.26003/rivista:Journal of computational chemistry/anno:2019/pagina_da:2248/pagina_a:2283/intervallo_pagine:2248–2283/volume:40
Popelier, P & et al. 2019, ' Nine Question on Energy Decomposition Analysis ', Journal of Computational Chemistry . https://doi.org/10.1002/jcc.26003
Repositori Universitat Jaume I
Universitat Jaume I
RUO. Repositorio Institucional de la Universidad de Oviedo
Universidad de las Islas Baleares

مصطلحات موضوعية: Scheme (programming language), Theoretical computer science, Process (engineering), Energy (esotericism), 010402 general chemistry, Energy Decomposition Analysis (EDA, 01 natural sciences, energy decomposition analysis, law.invention, Set (abstract data type), law, partitioning, 0103 physical sciences, Humans, [CHIM]Chemical Sciences, Química quàntica, Standard model (cryptography), computer.programming_language, 010304 chemical physics, Enllaços químics, chemical bonding, Chemical bonds, Subject (documents), General Chemistry, status of the methods, Partition (database), 0104 chemical sciences, Computational Mathematics, CLARITY, Quantum Theory, Thermodynamics, computer, Quantum chemistry, interaction energy

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dc2a17e00935f8f11c484ea6a755259
https://hdl.handle.net/2072/372180

المؤلفون: Silva, Telles Cardoso, Pires, Maíra dos Santos, Castro, Alexandre Alves de, Lacerda, Lívia Clara Tavares, Rocha, Marcus Vinícius Juliaci, Ramalho, Teodorico Castro

المصدر: Theoretical Chemistry Accounts (TCA)

مصطلحات موضوعية: Niobium pentahalide complexes, Energy decomposition analysis (EDA), QTAIM, C-H bond activation, Ligands effects, Niobium complexes, Quantum theory of atoms in molecules (QTAIM)

Relation: SILVA, T. C. et al. Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation. Theoretical Chemistry Accounts, [S.l], v. 137, p. 146-159, Nov. 2018. DOI:10.1007/s00214-018-2348-3.; https://link.springer.com/article/10.1007/s00214-018-2348-3; http://repositorio.ufla.br/jspui/handle/1/35324

الاتاحة: http://repositorio.ufla.br/jspui/handle/1/35324
https://link.springer.com/article/10.1007/s00214-018-2348-3

المؤلفون: Jordi Poater, Miquel Duran, Miquel Solà

مصطلحات موضوعية: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), acenes, phenacenes, aromaticity, density functional theory (DFT), energy decomposition analysis (EDA), turn-upside-down approach

Relation: https://figshare.com/articles/dataset/Table_1_Aromaticity_Determines_the_Relative_Stability_of_Kinked_vs_Straight_Topologies_in_Polycyclic_Aromatic_Hydrocarbons_DOCX/7361750

الاتاحة: https://doi.org/10.3389/fchem.2018.00561.s001
https://figshare.com/articles/dataset/Table_1_Aromaticity_Determines_the_Relative_Stability_of_Kinked_vs_Straight_Topologies_in_Polycyclic_Aromatic_Hydrocarbons_DOCX/7361750

المؤلفون: Costa, Paulo J., Calhorda, Maria Jose, Pregosin, Paul S.

المصدر: Collection of Czechoslovak chemical communications, 72 (5-6)

مصطلحات موضوعية: rhodium, ruthenium, molybdenum, arene complexes, energy decomposition analysis (EDA), DFT calculations, binap, phosphine ligands, half-sandwich complexes

Relation: info:eu-repo/semantics/altIdentifier/wos/000249037800011; http://hdl.handle.net/20.500.11850/4511

الاتاحة: https://hdl.handle.net/20.500.11850/4511

المؤلفون: McKee, William Chadwick

مصطلحات موضوعية: computational chemistry, protobranching, alkane branching effect, electron delocalization, hyperconjugation, resonance energy, aromaticity, Möbius aromaticity, Hückel Theory, natural bond orbitals (NBO), hypercoordinate carbon, hypervalent carbon, Quantum Theory of Atoms in Molecules (QTAIM), Energy Decomposition Analysis (EDA)

Relation: mckee_william_c_201312_phd; http://purl.galileo.usg.edu/uga_etd/mckee_william_c_201312_phd; http://hdl.handle.net/10724/29959

الاتاحة: http://hdl.handle.net/10724/29959
http://purl.galileo.usg.edu/uga_etd/mckee_william_c_201312_phd

المؤلفون: Calhorda Maria José, Pregosin Paul S., Costa Paulo J.

مصطلحات موضوعية: Rhodium, Molybdenum, Ruthenium, Arene complexes, Half-sandwich complexes, Energy decomposition analysis (EDA), Phosphine ligands, Binap, DFT calculations

وصف الملف: electronic

Relation: https://kramerius.lib.cas.cz/view/uuid:49e43980-be79-11e2-9ddd-001e65b2b442

الاتاحة: https://kramerius.lib.cas.cz/view/uuid:49e43980-be79-11e2-9ddd-001e65b2b442
https://doi.org/10.1135/cccc20070703