المؤلفون: Jabli, Souhir, Gassoumi, Bouzid, Nasri, Soumaya, Ghalla, H., Martìnez-Vollbert, Emiliano, Molton, Florian, Loiseau, Frédérique, Roisnel, Thierry, Nasri, Habib

المساهمون: Université de Monastir - University of Monastir (UM), Majmaah University, Université Grenoble Alpes 2016-2019 (UGA 2016-2019 ), Département de Chimie Moléculaire (DCM), Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Majmaah University, MU, (R-2023-552)

المصدر: ISSN: 0022-2860.

مصطلحات موضوعية: Cyclic voltammetry, DFT, Magnesium(II) porphyrin complex, MEP and QTAIM calculations, X-ray molecular structure, [CHIM]Chemical Sciences

Relation: hal-04226698; https://hal.science/hal-04226698; https://hal.science/hal-04226698/document; https://hal.science/hal-04226698/file/Jabli%20et%20al-2023-Preparation,%20Characterizations%20and%20Theoretical%20Calculations%20of%20a%20Mg%28II%29.pdf

الاتاحة: https://hal.science/hal-04226698
https://hal.science/hal-04226698/document
https://hal.science/hal-04226698/file/Jabli%20et%20al-2023-Preparation,%20Characterizations%20and%20Theoretical%20Calculations%20of%20a%20Mg%28II%29.pdf
https://doi.org/10.1016/j.molstruc.2023.136484

المؤلفون: N. S. Rukk, R. S. Shamsiev, D. V. Albov, S. N. Mudretsova

المصدر: Тонкие химические технологии, Vol 16, Iss 2, Pp 113-137 (2021)

مصطلحات موضوعية: antipyrine and its derivatives, 5-methyl-2-phenyl-4h-pyrazol-3-one, 2-(4-chlorophenyl)- 5-methyl-4h-pyrazol-3-one, tautomers, hydrogen bonding, density functional theory (dft) and quantum theory of atoms in molecules (qtaim) calculations, crystal structure, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.finechem-mirea.ru/jour/article/view/1696; https://doaj.org/toc/2410-6593; https://doaj.org/toc/2686-7575

URL الوصول: https://doaj.org/article/d5eb94504c6c4150bf30b77f754a6069

المؤلفون: Arturo Sauza-de la Vega (10523828), Leonardo J. Duarte (10290701), arnaldo silva (6802237), Jonathan Skelton (6242951), Tomás Rocha-Rinza (7183886), Paul Popelier (4473232)

مصطلحات موضوعية: Computational Chemistry and Modeling, Theory - Computational, polymorphism, QTAIM calculations, Quantum Chemical Topology Analysis, succinic acid, Relative Energy Gradient

Relation: https://figshare.com/articles/preprint/Towards_an_Atomistic_Understanding_of_Polymorphism_in_Molecular_Solids/14369726

الاتاحة: https://doi.org/10.26434/chemrxiv.14369726.v1

المؤلفون: Michelle Ernst (10534382), Ganna Gryn'ova (10229027)

مصطلحات موضوعية: Nanostructured Materials - Materials, Computational Chemistry and Modeling, metal-organic frameworks (MOFs), non-covalent interactions, interaction energy analysis, QTAIM calculations, non-covalent interaction (NCI) index, Density Function Theory, symmetry-adapted perturbation theory computations, Density Overlap Regions Indicator

Relation: https://figshare.com/articles/preprint/Strength_and_Nature_of_Host-Guest_Interactions_in_Metal-Organic_Frameworks_from_a_Quantum-Chemical_Perspective/14363024

الاتاحة: https://doi.org/10.26434/chemrxiv.14363024.v1

المؤلفون: Raúl Díaz-Torres (10534823), Jorge Echeverría (10534829), Oliver Loveday (10534946), Phimphaka Harding (10534830), David Harding (10534781)

مصطلحات موضوعية: Coordination Chemistry (Inorg.), Supramolecular Chemistry (Inorg.), Crystallography – Inorganic, iron complexes, X-ray crystallography, halogen bonding, QTAIM calculations, cyclic voltammetry

Relation: https://figshare.com/articles/preprint/Interplay_of_Halogen_and_Hydrogen_Bonding_in_a_Series_of_Heteroleptic_iron_III_Complexes/14387768

الاتاحة: https://doi.org/10.26434/chemrxiv.14387768.v1

المؤلفون: R. S. Shamsiev, Dmitry V. Albov, S. N. Mudretsova, N. S. Rukk

المصدر: Тонкие химические технологии, Vol 16, Iss 2, Pp 113-137 (2021)

مصطلحات موضوعية: crystal structure, Materials science, 010405 organic chemistry, Hydrogen bond, Dimer, Atoms in molecules, Intermolecular force, 5-methyl-2-phenyl-4h-pyrazol-3-one, 2-(4-chlorophenyl)- 5-methyl-4h-pyrazol-3-one, 010402 general chemistry, hydrogen bonding, 01 natural sciences, Tautomer, 0104 chemical sciences, Crystallography, chemistry.chemical_compound, tautomers, Chemistry, chemistry, Covalent bond, antipyrine and its derivatives, Molecule, Density functional theory, density functional theory (dft) and quantum theory of atoms in molecules (qtaim) calculations, QD1-999

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac773f731a4eb8011651513ce5a939ea
https://www.finechem-mirea.ru/jour/article/view/1696

المؤلفون: Rodrigues, Daniel N. S, Ducati, Lucas C, Olivato, Paulo R, DAL COLLE, Maurizio

المساهمون: Rodrigues, Daniel N. S, Ducati, Lucas C, Olivato, Paulo R, DAL COLLE, Maurizio

مصطلحات موضوعية: Conformational analysis, Infrared spectroscopy, DFT calculations, QTAIM calculations

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/pmid/25839322; info:eu-repo/semantics/altIdentifier/wos/WOS:000353604300015; volume:119; issue:16; firstpage:3823; lastpage:3832; numberofpages:10; journal:JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY; http://hdl.handle.net/11392/2330090; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84928474057

الاتاحة: http://hdl.handle.net/11392/2330090
https://doi.org/10.1021/acs.jpca.5b01531
https://pubs.acs.org/doi/10.1021/acs.jpca.5b01531

المؤلفون: Gustavo A. Appignanesi, Marcela Cristina Vettorazzi, Lucas J. Gutierrez, Cintia A. Menéndez, Ricardo D. Enriz, Sebastian A. Andujar

المصدر: Journal of Computer-Aided Molecular Design. 32:781-791

مصطلحات موضوعية: 0301 basic medicine, Complex system, Theoretical models, Ligands, Turn (biochemistry), Structure-Activity Relationship, 03 medical and health sciences, Computational chemistry, Catalytic Domain, Drug Discovery, Physical and Theoretical Chemistry, Protein Kinase Inhibitors, Inhibitory effect, biology, Chemistry, Hydrogen bond, Otras Ciencias Químicas, HYDROGEN BOND DYNAMIC PROPENSITY ANALYSIS, Atoms in molecules, Ciencias Químicas, Active site, Hydrogen Bonding, Computer Science Applications, Molecular Docking Simulation, Kinetics, Phosphotransferases (Alcohol Group Acceptor), 030104 developmental biology, QTAIM CALCULATIONS, Sphingosine kinase 1, SPHINGOSINE KINASE INHIBITORS, biology.protein, Quantum Theory, Thermodynamics, THEORETICAL APPROACHES, CIENCIAS NATURALES Y EXACTAS, Protein Binding

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::730bc3bc08722f9abd9a09d3e99861a7
https://doi.org/10.1007/s10822-018-0129-7

المؤلفون: Vettorazzi, Marcela Cristina, Díaz, Iván, Angelina, Emilio Luis, Salido, Sofía, Gutierrez, Lucas Joel, Alvarez, Sergio Eduardo, Cobo, Justo, Enriz, Ricardo Daniel

مصطلحات موضوعية: Sphingosine kinase inhibitors, Anticancer activity, Virtual screening, Molecular modeling, QTAIM calculations, https://purl.org/becyt/ford/1.4, https://purl.org/becyt/ford/1, https://purl.org/becyt/ford/1.6, https://purl.org/becyt/ford/1.2

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0045206824000178; http://hdl.handle.net/11336/231934; CONICET Digital; CONICET

الاتاحة: http://hdl.handle.net/11336/231934