Artículos de revistas sobre el tema "Bader’s topological analysis"
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Khrustalev, Victor N., Anna O. Savchenko, Anna I. Zhukova, Natalia Yu Chernikova, Michael A. Kurykin, Alexander S. Novikov y Alexander G. Tskhovrebov. "Attractive fluorine···fluorine interactions between perfluorinated alkyl chains: a case of perfluorinated Cu(II) diiminate Cu[C2F5–C(NH)–CF=C(NH)–CF3]2". Zeitschrift für Kristallographie - Crystalline Materials 236, n.º 3-4 (26 de marzo de 2021): 117–22. http://dx.doi.org/10.1515/zkri-2021-2009.
Texto completoBulatova, Margarita, Anna A. Melekhova, Alexander S. Novikov, Daniil M. Ivanov y Nadezhda A. Bokach. "Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2". Zeitschrift für Kristallographie - Crystalline Materials 233, n.º 6 (27 de junio de 2018): 371–77. http://dx.doi.org/10.1515/zkri-2017-2107.
Texto completoNenajdenko, Valentine G., Namiq G. Shikhaliyev, Abel M. Maharramov, Gulnar T. Atakishiyeva, Aytan A. Niyazova, Naila A. Mammadova, Alexander S. Novikov, Ivan V. Buslov, Victor N. Khrustalev y Alexander G. Tskhovrebov. "Structural Organization of Dibromodiazadienes in the Crystal and Identification of Br···O Halogen Bonding Involving the Nitro Group". Molecules 27, n.º 16 (11 de agosto de 2022): 5110. http://dx.doi.org/10.3390/molecules27165110.
Texto completoNenajdenko, Valentine G., Namiq G. Shikhaliyev, Abel M. Maharramov, Khanim N. Bagirova, Gulnar T. Suleymanova, Alexander S. Novikov, Victor N. Khrustalev y Alexander G. Tskhovrebov. "Halogenated Diazabutadiene Dyes: Synthesis, Structures, Supramolecular Features, and Theoretical Studies". Molecules 25, n.º 21 (29 de octubre de 2020): 5013. http://dx.doi.org/10.3390/molecules25215013.
Texto completoMerli, Marcello y Luciana Sciascia. "Bader’s topological analysis of the electron density in the pressure-induced phase transitions/amorphization in α-quartz from the catastrophe theory viewpoint". Physics and Chemistry of Minerals 40, n.º 6 (23 de marzo de 2013): 455–66. http://dx.doi.org/10.1007/s00269-013-0583-7.
Texto completoParisi, Filippo, Luciana Sciascia, Francesco Princivalle y Marcello Merli. "The pressure-induced ringwoodite to Mg-perovskite and periclase post-spinel phase transition: a Bader’s topological analysis of the ab initio electron densities". Physics and Chemistry of Minerals 39, n.º 2 (1 de noviembre de 2011): 103–13. http://dx.doi.org/10.1007/s00269-011-0465-9.
Texto completoKinzhalov, Mikhail A., Svetlana A. Katkova, Elizaveta P. Doronina, Alexander S. Novikov, Ivan I. Eliseev, Vasiliy A. Ilichev, Andrey A. Kukinov, Galina L. Starova y Nadezhda A. Bokach. "Red photo- and electroluminescent half-lantern cyclometalated dinuclear platinum(II) complex". Zeitschrift für Kristallographie - Crystalline Materials 233, n.º 11 (25 de octubre de 2018): 795–802. http://dx.doi.org/10.1515/zkri-2018-2075.
Texto completoKandhakumar, Gopal, Chinnasamy Kalaiarasi y Poomani Kumaradhas. "Structure and charge density distribution of amine azide based hypergolic propellant molecules: a theoretical study". Canadian Journal of Chemistry 94, n.º 2 (febrero de 2016): 126–36. http://dx.doi.org/10.1139/cjc-2015-0416.
Texto completoYazdani-Kachoei, M. y S. Jalali-Asadabadi. "Topological analysis of electron density in half-Heusler ZrXBi (X = Co, Rh) compounds: A density functional theory study accompanied by Bader’s quantum theory of atoms in molecules". Journal of Alloys and Compounds 828 (julio de 2020): 154287. http://dx.doi.org/10.1016/j.jallcom.2020.154287.
Texto completoMikherdov, Alexander, Alexander Novikov, Mikhail Kinzhalov y Andrey Zolotarev. "Intra-/Intermolecular Bifurcated Chalcogen Bonding in Crystal Structure of Thiazole/Thiadiazole Derived Binuclear (Diaminocarbene)PdII Complexes". Crystals 8, n.º 3 (27 de febrero de 2018): 112. http://dx.doi.org/10.3390/cryst8030112.
Texto completoMartell, Jaime M., James B. Tee y Russell J. Boyd. "Topological properties of the electronic structures of the reactants, transition states, and products of the reactions of the hydroxyl radical with the series C2HnF6−n, n = 1–6". Canadian Journal of Chemistry 74, n.º 6 (1 de junio de 1996): 786–800. http://dx.doi.org/10.1139/v96-087.
Texto completoTerlan, Bürgehan, Lev Akselrud, Alexey I. Baranov, Horst Borrmann y Yuri Grin. "On the transferability of electron density in binary vanadium borides VB, V3B4 and VB2". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 71, n.º 6 (1 de diciembre de 2015): 777–87. http://dx.doi.org/10.1107/s2052520615018363.
Texto completoDittrich, Birger. "Is there a future for topological analysis in experimental charge-density research?" Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, n.º 3 (1 de junio de 2017): 325–29. http://dx.doi.org/10.1107/s2052520617006680.
Texto completoPalatinus, Lukáš, Siriyara Jagannatha Prathapa y Sander van Smaalen. "EDMA: a computer program for topological analysis of discrete electron densities". Journal of Applied Crystallography 45, n.º 3 (16 de mayo de 2012): 575–80. http://dx.doi.org/10.1107/s0021889812016068.
Texto completoMardaleishvili, I. R., A. V. Vologznina, A. S. Novikov, A. I. Shienok, L. S. Kol’tsova, N. L. Zaichenko, V. A. Nadtochenko y A. G. Tskhovrebov. "Hydrogen bonding in the crystal of 1,1'-((1E,1'E)-(pyridine-3,4-diylbis(azanylylidene))bis(methanylylidene))-bis(naphthalen-2-ol) acetonitrile solvate: combined experimental and theoretical study". Журнал структурной химии 63, n.º 4 (2022): 510–12. http://dx.doi.org/10.26902/jsc_id91711.
Texto completoScheins, S., M. Messerschmidt y P. Luger. "Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K". Acta Crystallographica Section B Structural Science 61, n.º 4 (19 de julio de 2005): 443–48. http://dx.doi.org/10.1107/s010876810501637x.
Texto completoGhiasi, Reza. "A chromium carbene (OC)5Cr=C(OEt)(–C≡C–Ph): Quantum mechanical study of molecular structure, HOMO–LUMO analysis, IR spectroscopy, natural bond orbital analysis". Journal of Theoretical and Computational Chemistry 14, n.º 03 (mayo de 2015): 1550022. http://dx.doi.org/10.1142/s0219633615500224.
Texto completoVank, Judith C., Carlos P. Sosa, Andras Perczel y Imre G. Csizmadia. "Peptide models XXVII. An exploratory ab initio study on the 21st amino acid side-chain conformations of N-formyl-L-selenocysteinamide (For-L-Sec-NH2) and N-acetyl-L-selenocysteine-N-methylamide (Ac-L-Sec-NHMe) in their γL backbone conformation". Canadian Journal of Chemistry 78, n.º 3 (1 de marzo de 2000): 395–408. http://dx.doi.org/10.1139/v00-029.
Texto completoChęcińska, Lilianna, Simon Grabowsky, Magdalena Małecka, Agnieszka J. Rybarczyk-Pirek, Andrzej Jóźwiak, Carsten Paulmann y Peter Luger. "Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions". Acta Crystallographica Section B Structural Science 67, n.º 6 (17 de noviembre de 2011): 569–81. http://dx.doi.org/10.1107/s0108768111041747.
Texto completoIvanov, Yu V. y E. L. Belokoneva. "Multipole refinement and electron density analysis in natural borosilicate datolite using X-ray diffraction data". Acta Crystallographica Section B Structural Science 63, n.º 1 (15 de enero de 2007): 49–55. http://dx.doi.org/10.1107/s0108768106041681.
Texto completoKalaiarasi, Chinnasamy, Christy George, Rajesh G. Gonnade, Venkatesha R. Hathwar y Kumaradhas Poomani. "Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, n.º 6 (26 de octubre de 2019): 942–53. http://dx.doi.org/10.1107/s2052520619011272.
Texto completoMestres, Jordi, Miquel Duran y Juan Bertrán. "Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred". Canadian Journal of Chemistry 74, n.º 6 (1 de junio de 1996): 1253–62. http://dx.doi.org/10.1139/v96-141.
Texto completoLiu, Yan Zhi y Huian Tang. "X·F (X=C, N, O and S) Noncovalent Weak Intermolecular Interactions". Advanced Materials Research 881-883 (enero de 2014): 192–95. http://dx.doi.org/10.4028/www.scientific.net/amr.881-883.192.
Texto completoNIRMALA, V. y P. KOLANDAIVEL. "POST HARTREE–FOCK AND DENSITY FUNCTIONAL THEORY STUDIES ON (BN)n=1–10 CLUSTERS". International Journal of Nanoscience 04, n.º 03 (junio de 2005): 377–88. http://dx.doi.org/10.1142/s0219581x0500319x.
Texto completoMunshi, Parthapratim y Tayur N. Guru Row. "Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis". Acta Crystallographica Section B Structural Science 62, n.º 4 (12 de julio de 2006): 612–26. http://dx.doi.org/10.1107/s0108768106017393.
Texto completoDehestani, Maryam y Leila Zeidabadinejad. "QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)". Journal of the Serbian Chemical Society 80, n.º 8 (2015): 997–1008. http://dx.doi.org/10.2298/jsc150224027z.
Texto completoFaroque, Muhammad Umer, Sajida Noureen, Maqsood Ahmed y Muhammad Nawaz Tahir. "Electrostatic properties of the pyrimethamine–2,4-dihydroxybenzoic acid cocrystal in methanol studied using transferred electron-density parameters". Acta Crystallographica Section C Structural Chemistry 74, n.º 1 (1 de enero de 2018): 100–107. http://dx.doi.org/10.1107/s2053229617017788.
Texto completoHeld, Jeanette y Sander van Smaalen. "The active site of hen egg-white lysozyme: flexibility and chemical bonding". Acta Crystallographica Section D Biological Crystallography 70, n.º 4 (21 de marzo de 2014): 1136–46. http://dx.doi.org/10.1107/s1399004714001928.
Texto completoFAZLI, M., A. F. JALBOUT, H. RAISSI, H. GHIASSI y M. YOOSEFIAN. "ANALYSIS OF THE INTRA-MOLECULAR HYDROGEN BOND STRENGTH IN 3-HYDROXY-PROPENETHIAL (HPT)". Journal of Theoretical and Computational Chemistry 08, n.º 04 (agosto de 2009): 713–32. http://dx.doi.org/10.1142/s0219633609004289.
Texto completoFarrugia, Louis J., Paul R. Mallinson y Brian Stewart. "Experimental charge density in the transition metal complex Mn2(CO)10: a comparative study". Acta Crystallographica Section B Structural Science 59, n.º 2 (26 de marzo de 2003): 234–47. http://dx.doi.org/10.1107/s0108768103000892.
Texto completoBichara, Laura Cecilia, Hernán Enrique Lanús, Evelina Gloria Ferrer, Mónica Beatriz Gramajo y Silvia Antonia Brandán. "Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology". Advances in Physical Chemistry 2011 (20 de junio de 2011): 1–10. http://dx.doi.org/10.1155/2011/347072.
Texto completoForoutan-Nejad, Cina, Gholam Hossein Shafiee, Abdolreza Sadjadi y Shant Shahbazian. "Ab initio charge density analysis of (B6C)2 and B4C3 species How to describe the bonding pattern?" Canadian Journal of Chemistry 84, n.º 5 (1 de mayo de 2006): 771–81. http://dx.doi.org/10.1139/v06-059.
Texto completoGrishina, Maria A. y Vladimir A. Potemkin. "Topological Analysis of Electron Density in Large Biomolecular Systems". Current Drug Discovery Technologies 16, n.º 4 (11 de diciembre de 2019): 437–48. http://dx.doi.org/10.2174/1570163815666180821165330.
Texto completoMunshi, Parthapratim, Tejender S. Thakur, Tayur N. Guru Row y Gautam R. Desiraju. "Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study". Acta Crystallographica Section B Structural Science 62, n.º 1 (17 de enero de 2006): 118–27. http://dx.doi.org/10.1107/s0108768105033689.
Texto completoParisi, Filippo, Luciana Sciascia, Francesco Princivalle y Marcello Merli. "Pressure stability field of Mg-perovskite under deep mantle conditions: A topological approach based on Bader's analysis coupled with catastrophe theory". Ceramics International 45, n.º 2 (febrero de 2019): 2820–27. http://dx.doi.org/10.1016/j.ceramint.2018.07.294.
Texto completoChoi, Sai Cheng y Russell J. Boyd. "Analysis of intramolecular hydrogen bonding in terms of the topological properties of the charge density. The protonated fluoroacetones". Canadian Journal of Chemistry 64, n.º 10 (1 de octubre de 1986): 2042–47. http://dx.doi.org/10.1139/v86-337.
Texto completoWang, Ruimin, Christian W. Lehmann y Ulli Englert. "Weak interactions in chain polymers [M(μ-X)2 L 2]∞ (M = Zn, Cd; X = Cl, Br; L = substituted pyridine) – an electron density study". Acta Crystallographica Section B Structural Science 65, n.º 5 (28 de agosto de 2009): 600–611. http://dx.doi.org/10.1107/s0108768109028626.
Texto completoFaroque, Muhammad Umer, Sajida Noureen, Shafaat Hussain Mirza, Muhammad Nawaz Tahir y Maqsood Ahmed. "Structure and electrostatic properties of the pyrimethamine–3,5-dihydroxybenzoic acid cocrystal in water solvent studied using transferred electron-density parameters". Acta Crystallographica Section C Structural Chemistry 75, n.º 1 (1 de enero de 2019): 46–53. http://dx.doi.org/10.1107/s2053229618017060.
Texto completoHasil, Asma, Arshad Mehmood y Maqsood Ahmed. "Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, n.º 4 (30 de julio de 2019): 750–62. http://dx.doi.org/10.1107/s2052520619007911.
Texto completoPaskaš Mamula, Bojana, Bojana Kuzmanović, Mirjana Medić Ilić, Nenad Ivanović y Nikola Novaković. "Bonding mechanism of some simple ionic systems: Bader topological analysis of some alkali halides and hydrides revisited". Physica B: Condensed Matter 545 (septiembre de 2018): 146–51. http://dx.doi.org/10.1016/j.physb.2018.06.008.
Texto completoScheins, S., B. Dittrich, M. Messerschmidt, C. Paulmann y P. Luger. "Atomic volumes and charges in a system with a strong hydrogen bond: L-tryptophan formic acid". Acta Crystallographica Section B Structural Science 60, n.º 2 (18 de marzo de 2004): 184–90. http://dx.doi.org/10.1107/s0108768104001739.
Texto completoTang, Ting-Hua, Dennis M. Whitfield, Stephen P. Douglas, Jiri J. Krepinsky y Imre G. Csizmadia. "Differential reactivity of carbohydrate hydroxyls in glycosylations. III. Structure, stability, and reactivity of 2′-deoxycytidine model compound-BF3 complexes". Canadian Journal of Chemistry 72, n.º 8 (1 de agosto de 1994): 1803–15. http://dx.doi.org/10.1139/v94-229.
Texto completoKhalilov, Leonard M., Ekaterina S. Mescheryakova, Kamil Sh Bikmukhametov, Natalia N. Makhmudiyarova, Kamil R. Shangaraev y Arthur R. Tulyabaev. "Twist-chair conformation of the tetraoxepane ring remains unchanged in tetraoxaspirododecane diamines". Acta Crystallographica Section C Structural Chemistry 76, n.º 3 (18 de febrero de 2020): 276–86. http://dx.doi.org/10.1107/s2053229620001382.
Texto completoBibila Mayaya Bisseyou, Yvon, Nouhza Bouhmaida, Benoit Guillot, Claude Lecomte, Noel Lugan, Noureddine Ghermani y Christian Jelsch. "Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye". Acta Crystallographica Section B Structural Science 68, n.º 6 (16 de noviembre de 2012): 646–60. http://dx.doi.org/10.1107/s0108768112042826.
Texto completoKalinowski, Roman, Birger Dittrich, Christian B. Hübschle, Carsten Paulmann y Peter Luger. "Experimental charge density of L-alanyl-L-prolyl-L-alanine hydrate: classical multipole and invariom approach, analysis of intra- and intermolecular topological properties". Acta Crystallographica Section B Structural Science 63, n.º 5 (14 de septiembre de 2007): 753–67. http://dx.doi.org/10.1107/s0108768107030388.
Texto completoOvergaard, Jacob, Mette Schmøkel, Lasse Bjerg, Simone Cenedese, Mads Jørgensen, Yu-Sheng Chen y Bo Iversen. "Synchrotron charge density studies of chemical bonding in the polymorphs of FeS2". Acta Crystallographica Section A Foundations and Advances 70, a1 (5 de agosto de 2014): C1338. http://dx.doi.org/10.1107/s2053273314086616.
Texto completoYoosefian, Mehdi, Elaheh Ayoubi y Leonard Ionut Atanase. "Palladium-Doped Single-Walled Carbon Nanotubes as a New Adsorbent for Detecting and Trapping Volatile Organic Compounds: A First Principle Study". Nanomaterials 12, n.º 15 (27 de julio de 2022): 2572. http://dx.doi.org/10.3390/nano12152572.
Texto completoSirohiwal, Abhishek, Venkatesha R. Hathwar, Dhananjay Dey, Roshni Regunathan y Deepak Chopra. "Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, n.º 2 (14 de marzo de 2017): 140–52. http://dx.doi.org/10.1107/s2052520616017492.
Texto completoKožíšková, Júlia Adamko, Martin Breza, Marián Valko, Peter Herich, Lukáš Bučinský y Jozef Kožíšek. "Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin". IUCrJ 8, n.º 2 (18 de febrero de 2021): 295–304. http://dx.doi.org/10.1107/s205225252100004x.
Texto completoBreuers, Verena, Christian Lehmann y Walter Frank. "Charge density study of the first mixed-valent tetraphosphete". Acta Crystallographica Section A Foundations and Advances 70, a1 (5 de agosto de 2014): C1345. http://dx.doi.org/10.1107/s2053273314086549.
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