المؤلفون: El Bakouri El Farri, Ouissam

المساهمون: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Solà i Puig, Miquel, Poater Teixidor, Albert, Feixas Geronès, Ferran

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Aromaticity, Aromaticitat, Aromaticidad, Metal clusters, Clústers metàl·lics, Clústeres metálicos, Chemical bonding, Enllaç químic, Enlace químico, Energy decomposition analysis, Anàlisi de la descomposició d'energia, Análisis de la descomposición de energía, Glidewell-Lloyd

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/565444

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: Miller, Edward, Khanh, Binh, Read, Jacquelyne A, Bell, William C, Derrick, Jeffrey S, Liu, Peng, Toste, F Dean

المصدر: ACS Catalysis. 12(19)

مصطلحات موضوعية: Organic Chemistry, Chemical Sciences, Machine Learning and Artificial Intelligence, Networking and Information Technology R&D (NITRD), 2.1 Biological and endogenous factors, Affordable and Clean Energy, computational analysis, linear free energy relationship, energy decomposition analysis, machine learning, asymmetric catalysis, conformers, Inorganic Chemistry, Chemical Engineering, Industrial biotechnology, Organic chemistry, Physical chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/9s12f2sg
https://escholarship.org/content/qt9s12f2sg/qt9s12f2sg.pdf

المؤلفون: Selvaraj Immanuel, Arivalagan Abimathi, S. Manivarman, Rajendran Rajaram, Chinnappan Adaikalaraj, Francisxavier Paularokiadoss, Thayalaraj Christopher Jeyakumar

المصدر: Chemical Physics Impact, Vol 8, Iss , Pp 100415- (2024)

مصطلحات موضوعية: Carbonyl, Iron, Germanium chalcogenide, Energy decomposition analysis, Density functional theory, Physics, QC1-999, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667022423002542; https://doaj.org/toc/2667-0224

URL الوصول: https://doaj.org/article/866d7b07a77c46c0a577385f67c5c3db

المؤلفون: Wong, Zeng Rong, Schramm, Tim K, Loipersberger, Matthias, Head‐Gordon, Martin, Toste, F Dean

المصدر: Angewandte Chemie International Edition. 61(22)

مصطلحات موضوعية: Inorganic Chemistry, Chemical Sciences, Bond Theory, Cyclobutadiene, Density Functional Calculations, Energy Decomposition Analysis, Gold, Organic Chemistry, Chemical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/6z74f1hw
https://escholarship.org/content/qt6z74f1hw/qt6z74f1hw.pdf

المؤلفون: Himangshu Mondal, Prof. Pratim Kumar Chattaraj

المصدر: ChemistryOpen, Vol 13, Iss 4, Pp n/a-n/a (2024)

مصطلحات موضوعية: Activation strain model, Density functional theory, Energy decomposition analysis, Frustrated Lewis pairs, Main group chemistry, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2191-1363

URL الوصول: https://doaj.org/article/34cb0e3507a945a2b266d46df3e7f97c

المؤلفون: Mao, Yuezhi, Loipersberger, Matthias, Horn, Paul R, Das, Akshaya, Demerdash, Omar, Levine, Daniel S, Prasad Veccham, Srimukh, Head-Gordon, Teresa, Head-Gordon, Martin

المصدر: Annual Review of Physical Chemistry. 72(1)

مصطلحات موضوعية: Inorganic Chemistry, Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, density functional theory, energy decomposition analysis, intermolecular interactions, hydrogen bonding, dative bonds, radical-molecule complex, force fields, radical–molecule complex, Physical Chemistry (incl. Structural), Chemical Physics, Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8mg429w9
https://escholarship.org/content/qt8mg429w9/qt8mg429w9.pdf

المؤلفون: Almacellas, David, van der Lubbe, Stephanie C.C., Grosch, Alice A., Tsagri, Iris, Vermeeren, Pascal, Fonseca Guerra, Célia, Poater, Jordi

المصدر: Almacellas , D , van der Lubbe , S C C , Grosch , A A , Tsagri , I , Vermeeren , P , Fonseca Guerra , C & Poater , J 2024 , ' Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases ' , European Journal of Organic Chemistry , vol. 27 , no. 19 , e202301164 . https://doi.org/10.1002/ejoc.202301164

مصطلحات موضوعية: Cooperativity, Density Functional Theory, Energy Decomposition Analysis, Hydrogen Bonds, Self-Assembly

الاتاحة: https://research.vu.nl/en/publications/b5171fbd-5b09-4559-8df9-b84d269f10dd
https://doi.org/10.1002/ejoc.202301164
https://hdl.handle.net/1871.1/b5171fbd-5b09-4559-8df9-b84d269f10dd
http://www.scopus.com/inward/record.url?scp=85182484825&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85182484825&partnerID=8YFLogxK

المؤلفون: de Azevedo Santos, Lucas, van der Voort, Storm, Burema, Shiri R., Fonseca Guerra, Célia, Bickelhaupt, F. Matthias

المصدر: de Azevedo Santos , L , van der Voort , S , Burema , S R , Fonseca Guerra , C & Bickelhaupt , F M 2024 , ' Blueshift in Trifurcated Hydrogen Bonds : A Tradeoff between Tetrel Bonding and Steric Repulsion ' , ChemPhysChem , vol. 25 , no. 1 , e202300480 , pp. 1-9 . https://doi.org/10.1002/cphc.202300480

مصطلحات موضوعية: Bond theory, Density functional calculations, Energy decomposition analysis, Hydrogen bonds, Noncovalent interactions

الاتاحة: https://research.vu.nl/en/publications/cd0c1996-9ffe-42c3-bdb5-60f8991a6289
https://doi.org/10.1002/cphc.202300480
https://hdl.handle.net/1871.1/cd0c1996-9ffe-42c3-bdb5-60f8991a6289
http://www.scopus.com/inward/record.url?scp=85176603390&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85176603390&partnerID=8YFLogxK

المؤلفون: Tiekink, Eveline H., Lekanne Deprez, Siebe, Vermeeren, Pascal, Hamlin, Trevor A.

المصدر: Tiekink , E H , Lekanne Deprez , S , Vermeeren , P & Hamlin , T A 2024 , ' Rational Design of Metallylenes for Hydrogenation Reactions ' , European Journal of Organic Chemistry , vol. 27 , no. 14 , e202400069 . https://doi.org/10.1002/ejoc.202400069

مصطلحات موضوعية: Activation Strain Model, Density Functional Theory Calculations, Energy Decomposition Analysis, Hydrogenation, Metallylene

الاتاحة: https://research.vu.nl/en/publications/e3eeaae4-9592-40bc-a880-cf7f3c71174c
https://doi.org/10.1002/ejoc.202400069
https://hdl.handle.net/1871.1/e3eeaae4-9592-40bc-a880-cf7f3c71174c
http://www.scopus.com/inward/record.url?scp=85186466166&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85186466166&partnerID=8YFLogxK

المؤلفون: de Azevedo Santos, Lucas, Trujillo-González, Daniel E., Jiménez-Halla, J. Oscar C., Bickelhaupt, F. Matthias, Solà, Miquel

المصدر: de Azevedo Santos , L , Trujillo-González , D E , Jiménez-Halla , J O C , Bickelhaupt , F M & Solà , M 2024 , ' Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases : Unravelling the Dichotomy ' , Chemistry - A European Journal , vol. 30 , no. 8 , e202303185 , pp. 1-8 . https://doi.org/10.1002/chem.202303185

مصطلحات موضوعية: Bond theory, Boron, Density functional calculations, Energy decomposition analysis, Multiple boron-boron bonds

الاتاحة: https://research.vu.nl/en/publications/579d7f4a-7195-4449-8b92-8ea19085580c
https://doi.org/10.1002/chem.202303185
https://hdl.handle.net/1871.1/579d7f4a-7195-4449-8b92-8ea19085580c
http://www.scopus.com/inward/record.url?scp=85179727692&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85179727692&partnerID=8YFLogxK

المؤلفون: Erwan Brunard, Vincent Boquet, Tanguy Saget, E. Daiann Sosa Carrizo, Marie Sircoglou, Philippe Dauban

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, selective intermolecular amination, energy decomposition analysis, computational investigations evidenced, asynchronous transition state, homobenzylic position due, unactivated homobenzylic c, β ‑ arylethylamines, c <, utmost interest, thereby providing, tetracarboxylate allows, tailored sulfamate, rely mainly, orbital interaction, medicinal chemistry, high level, direct access, concerted mechanism, catalytic pocket, benzylic ratio

Relation: https://figshare.com/articles/journal_contribution/Catalyst-Controlled_Intermolecular_Homobenzylic_C_sp_sup_3_sup_H_Amination_for_the_Synthesis_of_Arylethylamines/25270554

الاتاحة: https://doi.org/10.1021/jacs.3c10964.s002
https://figshare.com/articles/journal_contribution/Catalyst-Controlled_Intermolecular_Homobenzylic_C_sp_sup_3_sup_H_Amination_for_the_Synthesis_of_Arylethylamines/25270554

المؤلفون: Le Ma, Yongguang Zhang, Puyu Zhang, Haiyang Zhang

المصدر: Molecules, Vol 29, Iss 10, p 2244 (2024)

مصطلحات موضوعية: cyclodextrin inclusion complexes, organophosphorus flame retardants, molecular dynamics simulation, energy decomposition analysis, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/29/10/2244; https://doaj.org/toc/1420-3049; https://doaj.org/article/453148872b4b47c7a75756728d5c535a

الاتاحة: https://doi.org/10.3390/molecules29102244
https://doaj.org/article/453148872b4b47c7a75756728d5c535a

المؤلفون: Emna Rahali, Zahra Noori, Youssef Arfaoui, Jordi Poater

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 13, p 7497 (2024)

مصطلحات موضوعية: chalcogen bond, density functional theory (DFT), energy decomposition analysis, noncovalent interaction, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/13/7497; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/d1546ceb31c4493ca5eca8c1fec0582f

الاتاحة: https://doi.org/10.3390/ijms25137497
https://doaj.org/article/d1546ceb31c4493ca5eca8c1fec0582f

المؤلفون: Paweł Śliwa, Magdalena Dziurzyńska, Rafał Kurczab, Katarzyna Kucwaj-Brysz

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 2, p 746 (2024)

مصطلحات موضوعية: molecular dynamics, fragment molecular orbital, pair interaction energy decomposition analysis, dopamine D4 receptor, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/2/746; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/08a1b3324d7441ad818ad187ea0e3716

الاتاحة: https://doi.org/10.3390/ijms25020746
https://doaj.org/article/08a1b3324d7441ad818ad187ea0e3716

المؤلفون: Tímea R. Kégl, Tamás Kégl

المصدر: Molecules, Vol 29, Iss 2, p 324 (2024)

مصطلحات موضوعية: nickel(0), energy decomposition analysis, QTAIM, allene, ketene, diazomethane, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/29/2/324; https://doaj.org/toc/1420-3049; https://doaj.org/article/413949163865447c9d4dc0115a0bc93a

الاتاحة: https://doi.org/10.3390/molecules29020324
https://doaj.org/article/413949163865447c9d4dc0115a0bc93a

المؤلفون: Racioppi, Stefano, 1990, Rahm, Martin, 1982

المصدر: Chemistry - A European Journal Electronegativity of atoms in molecules. 27(72):18156-18167

مصطلحات موضوعية: chemical bonding, molecular orbital theory, quantum chemical topology, pK prediction a, energy decomposition analysis

وصف الملف: electronic

URL الوصول: https://research.chalmers.se/publication/527110
https://research.chalmers.se/publication/527110/file/527110_Fulltext.pdf

المؤلفون: Sessa, Francesco, 1984, Olsson, Martina, 1996, Söderberg, Fredrik, 1989, Wang, Fang, Rahm, Martin, 1982

المصدر: ChemPhysChem. 22(6):569-576

مصطلحات موضوعية: reactivity prediction, chemical bonding, linear free energy relationships, energy decomposition analysis, chemical descriptors

وصف الملف: electronic

URL الوصول: https://research.chalmers.se/publication/522596
https://research.chalmers.se/publication/522596/file/522596_Fulltext.pdf

المؤلفون: LI Renzhong, XU Xiaoyang, HUANG Jian

المصدر: Xi'an Gongcheng Daxue xuebao, Vol 36, Iss 6, Pp 60-68 (2022)

مصطلحات موضوعية: uracil, lii, reduced density gradient, energy decomposition analysis, water clusters, 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=1274; https://doaj.org/toc/1674-649X

URL الوصول: https://doaj.org/article/55ee7790f41042319a74edaa539840d2

المؤلفون: Urbina, Andres, Slipchenko, Lyudmila

مصطلحات موضوعية: Protein-ligand interactions, Structure-based drug design, Cyclin-dependent kinase 2, Pair interaction energy decomposition analysis, Noncovalent interactions, Solution chemistry

وصف الملف: application/zip

Relation: https://dx.doi.org/10.4231/gjk2-vb81

الاتاحة: https://dx.doi.org/10.4231/6bsr-n426
https://purr.purdue.edu/publications/4566/2