المؤلفون: Meylin Bocalandro (14379025), Juan J. González Armesto (14379028), Luis A. Montero-Cabrera (1667947), Marco Martínez González (3280137)

مصطلحات موضوعية: Evolutionary Biology, Science Policy, Computational Biology, Biological Sciences not elsewhere classified, within pearson ’, using several approaches, two alkynes ), natural bond theory, mu ̈ nchnones, material science fields, expedite synthetic way, energy decomposition analysis, 3 dipolar cycloaddition, major reaction product, local softness pairing, 12 different alkenes, experimental major regioisomer, steric effects play, steric effects, major role, local ones, correct regioisomer, alkenes provide, well understood, transition states, substituted pyrroles, soft acids, reliable predictor, fukui function, factors governing

Relation: https://figshare.com/articles/journal_contribution/1_3_Dipolar_Cycloaddition_of_Mu_nchnones_Factors_behind_the_Regioselectivity/21864610

الاتاحة: https://doi.org/10.1021/acs.jpca.2c06472.s001

المؤلفون: Giorgio Molteni, Alessandro Ponti

المصدر: Molecules; Volume 26; Issue 4; Pages: 928

مصطلحات موضوعية: 1,3-dipolar cycloaddition, allene, azide, M08-HX, local softness

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Organic Chemistry; https://dx.doi.org/10.3390/molecules26040928

الاتاحة: https://doi.org/10.3390/molecules26040928

المؤلفون: Vlahović, Filip, Gruden, Maja, Zlatar, Matija, Stanković, Dalibor

المصدر: Book of Abstracts - YISAC 2019 (26th Young Investigators’ Seminar on Analytical Chemistry)

مصطلحات موضوعية: DFT, arylazo pyridone dyes, Quantitative structure-activity relationship, Hammett substituent constants, Fukui functions, local softness

Relation: info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//; http://yisac2019.upce.cz/; https://cer.ihtm.bg.ac.rs/handle/123456789/3225; https://hdl.handle.net/21.15107/rcub_cer_3225; https://cer.ihtm.bg.ac.rs/bitstream/id/15523/Vlahovic_YISAC-2019.pdf

الاتاحة: https://cer.ihtm.bg.ac.rs/handle/123456789/3225
http://yisac2019.upce.cz/
https://hdl.handle.net/21.15107/rcub_cer_3225
https://cer.ihtm.bg.ac.rs/bitstream/id/15523/Vlahovic_YISAC-2019.pdf

المؤلفون: Yuandong Yan, Ruyi Wang, Qian Zheng, Jiaying Zhong, Weichang Hao, Shicheng Yan, Zhigang Zou

مصطلحات موضوعية: Catalysis and Mechanisms of Reactions, nonredox trivalent nickel, nucleophilic electrooxidation, HOMO, dual local softness

Relation: https://figshare.com/articles/dataset/Nonredox_trivalent_nickel_catalyzing_nucleophilic_electrooxidation_of_organics/24501238

الاتاحة: https://doi.org/10.6084/m9.figshare.24501238.v1
https://figshare.com/articles/dataset/Nonredox_trivalent_nickel_catalyzing_nucleophilic_electrooxidation_of_organics/24501238

المؤلفون: Cárdenas Valencia, Carlos, Muñoz, Macarena, Contreras, Julia, Ayers, Paul W., Gomez, Tatiana, Fuentealba Rosas, Patricio

المصدر: Acta Physico Chimica Sinica

مصطلحات موضوعية: Local softness, Fukui function, Reactivity, Carbon nanotubes, Density of states

وصف الملف: application/pdf

Relation: Acta Phys. -Chim. Sin. 2018, 34 (6), 631–638; https://repositorio.uchile.cl/handle/2250/150061

الاتاحة: https://doi.org/10.3866/PKU.WHXB201710201
https://repositorio.uchile.cl/handle/2250/150061

المؤلفون: Yang, Weitao, Parr, Robert G.

المصدر: Proceedings of the National Academy of Sciences of the United States of America, 1985 Oct . 82(20), 6723-6726.

URL الوصول: https://www.jstor.org/stable/26691

المؤلفون: Asit K. Chandra, Minh Tho Nguyen

المصدر: International Journal of Molecular Sciences; Volume 3; Issue 4; Pages: 310-323

مصطلحات موضوعية: Fukui Function, Local Softness, Reactivity Indices, Reaction Mechanism, 3- Dipolar Cycloadditions

جغرافية الموضوع: agris

Time: 1

وصف الملف: application/pdf

Relation: Physical Chemistry, Theoretical and Computational Chemistry; https://dx.doi.org/10.3390/i3040310

الاتاحة: https://doi.org/10.3390/i3040310

المؤلفون: Gunton, Amy

مصطلحات موضوعية: aromatic directing effects, chemical softness, CO adsorption, local softness, metal surfaces, surface science

وصف الملف: application/pdf

Relation: https://www.repository.cam.ac.uk/handle/1810/366231; https://doi.org/10.17863/CAM.107244

الاتاحة: https://www.repository.cam.ac.uk/handle/1810/366231
https://doi.org/10.17863/CAM.107244

المؤلفون: Ömer Sonkaya, Erdem Kamil Yıldırım, Muhammet Işıklan, Bünyemin Çoşut, Murat Atiş

المساهمون: Kırıkkale Üniversitesi, Aksaray Teknik Bilimler Meslek Yüksekokulu, [Isiklan, Muhammet] Kirikkale Univ, Fac Arts & Sci, Dept Chem, TR-71450 Kirikkale, Turkey -- [Yildirim, Erdem Kamil] Kirikkale Univ, Fac Engn, Dept Comp Engn, TR-71450 Kirikkale, Turkey -- [Atis, Murat] Erciyes Univ, Kayseri Vocat Sch, Elect & Energy Dept, TR-38039 Melikgazi Kayseri, Turkey -- [Sonkaya, Omer] Aksaray Univ, Sci & Technol Applicat & Res Ctr, TR-68100 Aksaray, Turkey -- [Cosut, Bunyemin] Gebze Tech Univ, Dept Chem, Fac Sci, TR-41400 Gebze, Kocaeli, Turkey

مصطلحات موضوعية: Local softness, 02 engineering and technology, Crystal structure, 010402 general chemistry, 01 natural sciences, DFT, Analytical Chemistry, Inorganic Chemistry, chemistry.chemical_compound, Computational chemistry, Molecule, Phosphazene, Basis set, Spectroscopy, Chemical shift, Organic Chemistry, Spirocyclophosphazene, Carbon-13 NMR, 021001 nanoscience & nanotechnology, Cyclophosphazene, NMR, 0104 chemical sciences, Crystallography, chemistry, Molecular vibration, 0210 nano-technology, Derivative (chemistry)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7d33fa1930426390238c7a69b8a47b5
https://hdl.handle.net/20.500.12587/6490

المؤلفون: de Proft, Franck, Forquet, Valérian, Ourri, Benjamin, Chermette, Henry, Geerlings, Paul, Morell, Christophe

المساهمون: Res Grp Gen Chem, Vrije Universiteit Brussel Bruxelles (VUB), Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), The research benefited from the support of Aviesan ITMO Cancer within the "Cancer Plan 2009-2013" and the application of Action 3.3. A. F.D.P. wishes to acknowledge the University Claude Bernard Lyon 1 for an invited professorship during the month of May of 2014. P.G. and F.D.P. wish to thank the Research Foundation-Flanders (FWO) and the Free University of Brussels (VUB) for continuous support of their research group, specially mentioning the Strategic Research Program awarded to the ALGC group by the VUB which started on January 1, 2013. C.M. thanks the Claude Bernard Lyon 1 for the BQR grant 2013

المصدر: ISSN: 1463-9076.

مصطلحات موضوعية: LINEAR-RESPONSE KERNEL, SOFT ACIDS, ELECTROPHILICITY INDEX, LOCAL SOFTNESS, REACTION FORCE, HARDNESS, BASES, ELECTRONEGATIVITY, PRINCIPLE, PERSPECTIVES, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.ANAL]Chemical Sciences/Analytical chemistry

Relation: info:eu-repo/semantics/altIdentifier/pmid/25760399; hal-01187515; https://hal.science/hal-01187515; PUBMED: 25760399

الاتاحة: https://hal.science/hal-01187515
https://doi.org/10.1039/c4cp05454g

المؤلفون: Chandra, Asit K., Nguyen, Minh Tho

المساهمون: Chattaraj, Pratim Kumar

مصطلحات موضوعية: Fukui Functions, Reactivity Indices, Local Softness, Cycloaddition Reactions, Radical Addition

Relation: Chemical Reactivity Theory. A Density Functional View edition:First pages:163-178; https://lirias.kuleuven.be/handle/123456789/243763

الاتاحة: https://lirias.kuleuven.be/handle/123456789/243763

المؤلفون: Franck de Proft, Christophe Morell, Benjamin Ourri, Paul Geerlings, Valérian Forquet, Henry Chermette

المساهمون: Res Grp Gen Chem, Vrije Universiteit Brussel (VUB), 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), The research benefited from the support of Aviesan ITMO Cancer within the 'Cancer Plan 2009-2013' and the application of Action 3.3. A. F.D.P. wishes to acknowledge the University Claude Bernard Lyon 1 for an invited professorship during the month of May of 2014. P.G. and F.D.P. wish to thank the Research Foundation-Flanders (FWO) and the Free University of Brussels (VUB) for continuous support of their research group, specially mentioning the Strategic Research Program awarded to the ALGC group by the VUB which started on January 1, 2013. C.M. thanks the Claude Bernard Lyon 1 for the BQR grant 2013, General Chemistry

المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (14), pp.9359-9368. ⟨10.1039/c4cp05454g⟩

مصطلحات موضوعية: Models, Molecular, HARDNESS, Molecular Conformation, General Physics and Astronomy, Electrons, Chemical reaction, DFT, LINEAR-RESPONSE KERNEL, Electronegativity, ELECTROPHILICITY INDEX, Computational chemistry, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, BASES, Molecule, Lewis acids and bases, Physical and Theoretical Chemistry, Physics::Chemical Physics, SOFT ACIDS, Lewis Acids, REACTION FORCE, Valence (chemistry), Chemistry, ELECTRONEGATIVITY, Cycloaddition, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, PERSPECTIVES, LOCAL SOFTNESS, SN2 reaction, Quantum Theory, Density functional theory, PRINCIPLE

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b7e50d2280fa3b4b398ad756ce7916f
https://hal.archives-ouvertes.fr/hal-01187515

المؤلفون: Chandra, Asit K, Nguyen, Minh Tho

مصطلحات موضوعية: DENSITY-FUNCTIONAL THEORY, LOCAL SOFTNESS, GAS-PHASE, 1,3-DIPOLAR CYCLOADDITIONS, CHEMICAL-REACTIVITY, DNA BASES, INDEXES, HARDNESS, ACIDS, REGIOSELECTIVITY

Relation: Faraday Discussions vol:135 pages:191-201; date:NE Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India; Univ Louvain, Dept Chem, B-3001 Heverlee, Belgium; https://lirias.kuleuven.be/handle/123456789/139425

الاتاحة: https://lirias.kuleuven.be/handle/123456789/139425

المؤلفون: Mignon, Pierre, Geerlings, Paul, Schoonheydt, Robert

مصطلحات موضوعية: electronegativity equalization method, cation-exchanged zeolites, electrophilic aromatic-substitution, charge sensitivity-analysis, density-functional theory, reactivity descriptors, nmr-spectroscopy, local softness, methoxy groups, acid sites

Relation: Journal of Physical Chemistry B vol:110 issue:49 pages:24947-24954; https://lirias.kuleuven.be/handle/123456789/45714; http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=CCC&SrcApp=PRODUCT_NAME&SrcURL=WOS_RETURN_URL&CKEY=MIGN4947060110JP&DestLinkType=FullRecord&DestApp=CCC&SrcDesc=RETURN_ALT_TEXT&SrcAppSID=APP_SID

الاتاحة: https://lirias.kuleuven.be/handle/123456789/45714
http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=CCC&SrcApp=PRODUCT_NAME&SrcURL=WOS_RETURN_URL&CKEY=MIGN4947060110JP&DestLinkType=FullRecord&DestApp=CCC&SrcDesc=RETURN_ALT_TEXT&SrcAppSID=APP_SID

المؤلفون: Nguyen, HMT, Peeters, Jozef, Nguyen, Minh Tho, Chandra, AK

مصطلحات موضوعية: density-functional theory, local softness, hsab principle, 1,3-dipolar cycloadditions, electronegativity scale, chemical-reactivity, hardness, acids, regioselectivity, regiochemistry

Relation: Journal of Physical Chemistry A vol:108 issue:3 pages:484-489; https://lirias.kuleuven.be/handle/123456789/33960; http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=CCC&SrcApp=PRODUCT_NAME&SrcURL=WOS_RETURN_URL&CKEY=NGUY0484040108JH&DestLinkType=FullRecord&DestApp=CCC&SrcDesc=RETURN_ALT_TEXT&SrcAppSID=APP_SID

الاتاحة: https://lirias.kuleuven.be/handle/123456789/33960
http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=CCC&SrcApp=PRODUCT_NAME&SrcURL=WOS_RETURN_URL&CKEY=NGUY0484040108JH&DestLinkType=FullRecord&DestApp=CCC&SrcDesc=RETURN_ALT_TEXT&SrcAppSID=APP_SID

المؤلفون: Nguyen, LT, De Proft, F, Dao, VL, Nguyen, Minh Tho, Geerlings, P

مصطلحات موضوعية: 1,3-dipolar cycloadditions, regioselectivity, hard and soft acids and bases, local softness, density functional theory, DENSITY-FUNCTIONAL THEORY, SYN-ANTI ISOMERISM, ETHYL VINYL ETHER, FUKUI FUNCTIONS, AB-INITIO, DIRADICAL MECHANISM, ORGANIC-CHEMISTRY, ELECTRONIC THEORY, DIAZOMETHANE

Relation: Journal of physical organic chemistry vol:16 issue:9 pages:615-625; date:Free Univ Brussels, Eenheid Algemene Chem, B-1050 Brussels, Belgium; Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; HoChiMinh City Univ Technol, Fac Chem Engn, Grp Computat Chem, Thanh Pho Ho Chi Minh, Vietnam; https://lirias.kuleuven.be/handle/123456789/139704

الاتاحة: https://lirias.kuleuven.be/handle/123456789/139704

المؤلفون: Nguyen, LT, De Proft, F, Nguyen, Minh Tho, Geerlings, P

مصطلحات موضوعية: DENSITY-FUNCTIONAL THEORY, DIELS-ALDER REACTIONS, FLASH PHOTOLYTIC GENERATION, AB-INITIO, 1,3-DIPOLAR CYCLOADDITIONS, ELECTRONIC-STRUCTURE, HYDROGEN ISOCYANIDE, AQUEOUS-SOLUTION, LOCAL SOFTNESS, PHOTOELECTRON-SPECTROSCOPY

Relation: Journal of Organic Chemistry vol:66 issue:12 pages:4316-4326; date:Catholic Univ Louvain, Dept Chem, B-3001 Heverlee, Belgium; HoChiMinh City Univ Technol, Fac Chem Engn, Thanh Pho Ho Chi Minh, Vietnam; Free Univ Brussels, Eenheid Algemene Chem, B-1050 Brussels, Belgium; https://lirias.kuleuven.be/handle/123456789/139889

الاتاحة: https://lirias.kuleuven.be/handle/123456789/139889

المؤلفون: Le, TN, Nguyen, LT, Chandra, AK, De Proft, F, Geerlings, P, Nguyen, Minh Tho

مصطلحات موضوعية: LOCAL SOFTNESS, HARDNESS PROFILE, ELECTRONIC-STRUCTURE, CONJUGATED DIENES, AB-INITIO, MOLECULES, REGIOSELECTIVITY, REGIOCHEMISTRY, POLARIZABILITY, PRINCIPLE

Relation: Journal of the Chemical Society. Perkin transactions 2 issue:6 pages:1249-1255; date:Free Univ Brussels, Eenheid Algemene Chem, B-1050 Brussels, Belgium; Univ Danang, Dept Chem, Danang, Vietnam; HoChi Minh City Univ, Fac Chem Engn, HoChi Minh City, Vietnam; Katholieke Univ Leuven, Dept Chem, B-3001 Heverlee, Belgium; https://lirias.kuleuven.be/handle/123456789/139973

الاتاحة: https://lirias.kuleuven.be/handle/123456789/139973

المؤلفون: Chandra, AK, Uchimaru, T, Nguyen, Minh Tho

مصطلحات موضوعية: LOCAL SOFTNESS, AB-INITIO, REGIOSELECTIVITY, DIAZOMETHANE, CHEMISTRY, PRINCIPLE, HARDNESS, ACIDS, BASES

Relation: Journal of the Chemical Society. Perkin transactions 2 issue:10 pages:2117-2121; date:Natl Inst Mat & Chem Res, Dept Phys Chem, Tsukuba Sci City, Ibaraki 3058565, Japan; Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; https://lirias.kuleuven.be/handle/123456789/139960

الاتاحة: https://lirias.kuleuven.be/handle/123456789/139960

المؤلفون: Nguyen, Minh Tho, Chandra, AK, Sakai, S, Morokuma, K

مصطلحات موضوعية: REACTION COORDINATE, LOCAL SOFTNESS, ABINITIO, HARDNESS, MODEL

Relation: Journal of Organic Chemistry vol:64 issue:1 pages:65-69; date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; Osaka Sangyo Univ, Fac Engn, Dept Informat Syst Engn, Daito 574, Japan; Emory Univ, Cheerry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA; Emory Univ, Dept Chem, Atlanta, GA 30322 USA; https://lirias.kuleuven.be/handle/123456789/139989

الاتاحة: https://lirias.kuleuven.be/handle/123456789/139989