Artículos de revistas sobre el tema "Quantum Chemical Interactions"
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Khavryuchenko, Volodymyr D., Oleksiy V. Khavryuchenko y Vladyslav V. Lisnyak. "Quantum Chemical Analysis of the Dielectric Constant Concept at Atomic Scale: an Interaction of Probing Point Charges with Silica Cristobalite-Like Cluster". Zeitschrift für Naturforschung A 61, n.º 12 (1 de diciembre de 2006): 672–74. http://dx.doi.org/10.1515/zna-2006-1209.
Texto completoParthasarathi, R., Jianhui Tian, Antonio Redondo y S. Gnanakaran. "Quantum Chemical Study of Carbohydrate–Phospholipid Interactions". Journal of Physical Chemistry A 115, n.º 45 (17 de noviembre de 2011): 12826–40. http://dx.doi.org/10.1021/jp204015j.
Texto completoBrandenburg, Jan Gerit, Manuel Hochheim, Thomas Bredow y Stefan Grimme. "Low-Cost Quantum Chemical Methods for Noncovalent Interactions". Journal of Physical Chemistry Letters 5, n.º 24 (diciembre de 2014): 4275–84. http://dx.doi.org/10.1021/jz5021313.
Texto completoTecmer, Paweł, Frank Schindler, Aleksandra Leszczyk y Katharina Boguslawski. "Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions". Physical Chemistry Chemical Physics 22, n.º 19 (2020): 10845–52. http://dx.doi.org/10.1039/d0cp01068e.
Texto completoAnugrah, Daru Seto Bagus, Laura Virdy Darmalim, Muhammad Rifky Irwanto Polanen, Permono Adi Putro, Nurwarrohman Andre Sasongko, Parsaoran Siahaan y Zeno Rizqi Ramadhan. "Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules". Gels 8, n.º 11 (31 de octubre de 2022): 703. http://dx.doi.org/10.3390/gels8110703.
Texto completoPandey, Sarvesh Kumar, Mohammad Faheem Khan, Shikha Awasthi, Reetu Sangwan y Sudha Jain. "A Quantum Theory of Atoms-in-Molecules Perspective and DFT Study of Two Natural Products: Trans-Communic Acid and Imbricatolic Acid". Australian Journal of Chemistry 70, n.º 3 (2017): 328. http://dx.doi.org/10.1071/ch16406.
Texto completoParthasarathi, Ramakrishnan, Jianhui Tian y S. Gnanakaran. "Elucidation of Carbohydrate-Phospholipid Interactions - a Quantum Chemical Study". Biophysical Journal 100, n.º 3 (febrero de 2011): 332a. http://dx.doi.org/10.1016/j.bpj.2010.12.2017.
Texto completoBeran, S. y L. Kubelkova. "Quantum chemical study of interactions of ketones with zeolites". Journal of Molecular Catalysis 39, n.º 1 (enero de 1987): 13–19. http://dx.doi.org/10.1016/0304-5102(87)80043-3.
Texto completoBuglak, Andrey A., Ruslan R. Ramazanov y Alexei I. Kononov. "Silver cluster–amino acid interactions: a quantum-chemical study". Amino Acids 51, n.º 5 (21 de marzo de 2019): 855–64. http://dx.doi.org/10.1007/s00726-019-02728-z.
Texto completoMoha, Verena, Michael Giese, Richard Moha, Markus Albrecht y Gerhard Raabe. "Quantum-Chemical Investigations on the Structural Variability of Anion–π Interactions". Zeitschrift für Naturforschung A 69, n.º 7 (1 de julio de 2014): 339–48. http://dx.doi.org/10.5560/zna.2014-0031.
Texto completoCukras, Janusz y Joanna Sadlej. "Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds". International Journal of Molecular Sciences 22, n.º 17 (27 de agosto de 2021): 9272. http://dx.doi.org/10.3390/ijms22179272.
Texto completoLee, Kayoung, Babak Fallahazad, Jiamin Xue, David C. Dillen, Kyounghwan Kim, Takashi Taniguchi, Kenji Watanabe y Emanuel Tutuc. "Chemical potential and quantum Hall ferromagnetism in bilayer graphene". Science 345, n.º 6192 (3 de julio de 2014): 58–61. http://dx.doi.org/10.1126/science.1251003.
Texto completoBalasubramanian, Krishnan y Satya P. Gupta. "Quantum Molecular Dynamics, Topological, Group Theoretical and Graph Theoretical Studies of Protein-Protein Interactions". Current Topics in Medicinal Chemistry 19, n.º 6 (2 de mayo de 2019): 426–43. http://dx.doi.org/10.2174/1568026619666190304152704.
Texto completoIbrahim, Mahmoud A. A., Ossama A. M. Ahmed, Nayra A. M. Moussa, Sabry El-Taher y Hussien Moustafa. "Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems". RSC Advances 9, n.º 56 (2019): 32811–20. http://dx.doi.org/10.1039/c9ra08007d.
Texto completoRANGEL-VÁZQUEZ, N. A. y F. RODRÍGUEZ-FÉLIX. "ANALYSIS OF CHITOSAN/POLYVINYLPYRROLIDONE (STRUCTURE, FTIR, ELECTROSTATIC POTENTIAL, HOMO/LUMO ORBITALS) USING COMPUTATIONAL CHEMISTRY". Latin American Applied Research - An international journal 45, n.º 1 (30 de enero de 2015): 39–44. http://dx.doi.org/10.52292/j.laar.2015.368.
Texto completoAgudelo, W. A. y M. E. Patarroyo. "Quantum Chemical Analysis of MHC-Peptide Interactions for Vaccine Design". Mini-Reviews in Medicinal Chemistry 10, n.º 8 (1 de julio de 2010): 746–58. http://dx.doi.org/10.2174/138955710791572488.
Texto completoWang, Linjun y Oleg V. Prezhdo. "Accurate and Efficient Quantum Chemistry by Locality of Chemical Interactions". Journal of Physical Chemistry Letters 5, n.º 24 (18 de diciembre de 2014): 4317–18. http://dx.doi.org/10.1021/jz5024256.
Texto completoGonzález, Ronald y Maria A. Mroginski. "Fully Quantum Chemical Treatment of Chromophore–Protein Interactions in Phytochromes". Journal of Physical Chemistry B 123, n.º 46 (noviembre de 2019): 9819–30. http://dx.doi.org/10.1021/acs.jpcb.9b08938.
Texto completoŠponer, Jiří y Pavel Hobza. "Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies". Collection of Czechoslovak Chemical Communications 68, n.º 12 (2003): 2231–82. http://dx.doi.org/10.1135/cccc20032231.
Texto completoZheng, Kang, Danping Li, Liu Jiang, Xiaowei Li, Changjian Xie, Ling Feng, Jie Qin, Shaosong Qian y Qiuxiang Pang. "Revisiting stacking interactions in tetrathiafulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, n.º 3 (13 de mayo de 2021): 311–20. http://dx.doi.org/10.1107/s2052520621003085.
Texto completode Rezende, Fátima M. P., Marilua A. Moreira, Rodrigo A. Cormanich y Matheus P. Freitas. "Conformational analysis, stereoelectronic interactions and NMR properties of 2-fluorobicyclo[2.2.1]heptan-7-ols". Beilstein Journal of Organic Chemistry 8 (2 de agosto de 2012): 1227–32. http://dx.doi.org/10.3762/bjoc.8.137.
Texto completoVeljković, Ivana S., Dušan Ž. Veljković, Gordana G. Sarić, Ivana M. Stanković y Snežana D. Zarić. "What is the preferred geometry of sulfur–disulfide interactions?" CrystEngComm 22, n.º 43 (2020): 7262–71. http://dx.doi.org/10.1039/d0ce00211a.
Texto completoGrabowski, Sławomir J. "Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions as Preliminary Stages of Chemical Reactions". Molecules 25, n.º 20 (13 de octubre de 2020): 4668. http://dx.doi.org/10.3390/molecules25204668.
Texto completoClark, Timothy, Jane S. Murray y Peter Politzer. "A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions". Physical Chemistry Chemical Physics 20, n.º 48 (2018): 30076–82. http://dx.doi.org/10.1039/c8cp06786d.
Texto completoHanafy, Mahmoud y Muhammad Maher. "An Approach of Statistical Corrections to Interactions in Hadron Resonance Gas". Advances in High Energy Physics 2021 (26 de mayo de 2021): 1–10. http://dx.doi.org/10.1155/2021/6660872.
Texto completoIvanova, Bojidarka y Michael Spiteller. "Physical Properties and Molecular Conformations of Indole Alkaloids and Model Protein Interactions – Theoretical vs. Experimental Study". Natural Product Communications 7, n.º 2 (febrero de 2012): 1934578X1200700. http://dx.doi.org/10.1177/1934578x1200700206.
Texto completoPham, Nhat Vu, Nguyen Thanh Si, Mai Mac Son, Pham Thi Bich Thao, Nguyen Van Hong y Pham Tran Nguyen Nguyen. "Quantum chemical studies of interactions between Au6 cluster and DNA bases". Science and Technology Development Journal - Natural Sciences 4, n.º 2 (22 de junio de 2020): First. http://dx.doi.org/10.32508/stdjns.v4i2.871.
Texto completoWójcik, G., I. Mossakowska, J. Szymczak, S. Roszak y J. Leszczynski. "X-ray diffraction and quantum chemical studies of interactions in polymorphs". Acta Crystallographica Section A Foundations of Crystallography 62, a1 (6 de agosto de 2006): s180. http://dx.doi.org/10.1107/s0108767306096413.
Texto completoPlasser, Felix y Hans Lischka. "Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations". Journal of Chemical Theory and Computation 8, n.º 8 (17 de julio de 2012): 2777–89. http://dx.doi.org/10.1021/ct300307c.
Texto completoWang, Huanjiang, Haiyan Xu, Weihong Jia, Juan Liu y Sili Ren. "Revealing the Intermolecular Interactions of Asphaltene Dimers by Quantum Chemical Calculations". Energy & Fuels 31, n.º 3 (24 de febrero de 2017): 2488–95. http://dx.doi.org/10.1021/acs.energyfuels.6b02738.
Texto completoTam, S. W., J. Wright, L. A. Curtiss y C. E. Johnson. "Investigations of hydrogen/Li2O surface interactions via quantum chemical cluster methods". Journal of Nuclear Materials 179-181 (marzo de 1991): 859–62. http://dx.doi.org/10.1016/0022-3115(91)90224-u.
Texto completoPetukhov, V. N., S. A. Shchelkunov, O. A. Malyshev, D. A. Kubak y T. I. Yushina. "Influence of Water on the Quantum Chemical Interactions in Coal Flotation". Coke and Chemistry 65, n.º 11 (noviembre de 2022): 538–44. http://dx.doi.org/10.3103/s1068364x22700272.
Texto completoHeßelmann, Andreas. "Correlation effects and many-body interactions in water clusters". Beilstein Journal of Organic Chemistry 14 (2 de mayo de 2018): 979–91. http://dx.doi.org/10.3762/bjoc.14.83.
Texto completoZheng, Min, Nigel W. Moriarty, Yanting Xu, Jeffrey R. Reimers, Pavel V. Afonine y Mark P. Waller. "Solving the scalability issue in quantum-based refinement: Q|R#1". Acta Crystallographica Section D Structural Biology 73, n.º 12 (30 de noviembre de 2017): 1020–28. http://dx.doi.org/10.1107/s2059798317016746.
Texto completoSulimov, Alexey, Danil Kutov, Ivan Ilin y Vladimir Sulimov. "Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations". Nanomaterials 12, n.º 2 (15 de enero de 2022): 274. http://dx.doi.org/10.3390/nano12020274.
Texto completoZhou, Yujing y Ming Wah Wong. "Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations". Molecules 27, n.º 3 (21 de enero de 2022): 706. http://dx.doi.org/10.3390/molecules27030706.
Texto completoChibisov, Andrey, Maxim Aleshin y Mary Chibisova. "DFT Analysis of Hole Qubits Spin State in Germanium Thin Layer". Nanomaterials 12, n.º 13 (29 de junio de 2022): 2244. http://dx.doi.org/10.3390/nano12132244.
Texto completoMacha, Prathyushakrishna, Maricris L. Mayes, Benjoe Rey B. Visayas, Vikas Soni, Vamshikrishna Reddy Sammeta y Milana C. Vasudev. "Influence of dityrosine nanotubes on the expression of dopamine and differentiation in neural cells". Journal of Materials Chemistry B 9, n.º 18 (2021): 3900–3911. http://dx.doi.org/10.1039/d0tb02680h.
Texto completoAgrawal, Megha, Amit Kumar y Archana Gupta. "Conformational stability, spectroscopic signatures and biological interactions of proton pump inhibitor drug lansoprazole based on structural motifs". RSC Advances 7, n.º 66 (2017): 41573–84. http://dx.doi.org/10.1039/c7ra00130d.
Texto completoBiesner, Tobias y Ece Uykur. "Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids?" Crystals 10, n.º 1 (18 de diciembre de 2019): 4. http://dx.doi.org/10.3390/cryst10010004.
Texto completoYokogawa, Daisuke, Hirofumi Sato, Sergey Gusarov y Andriy Kovalenko. "Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory". Canadian Journal of Chemistry 87, n.º 12 (diciembre de 2009): 1727–32. http://dx.doi.org/10.1139/v09-131.
Texto completoWylie, Luke, Zoe L. Seeger, Amber N. Hancock y Ekaterina I. Izgorodina. "Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effect". Physical Chemistry Chemical Physics 21, n.º 6 (2019): 2882–88. http://dx.doi.org/10.1039/c8cp04854a.
Texto completoMolčanov, Krešimir y Biserka Kojić-Prodić. "Towards understanding π-stacking interactions between non-aromatic rings". IUCrJ 6, n.º 2 (2 de febrero de 2019): 156–66. http://dx.doi.org/10.1107/s2052252519000186.
Texto completoRimola, Albert, Mariona Sodupe y Piero Ugliengo. "Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies". Life 9, n.º 1 (17 de enero de 2019): 10. http://dx.doi.org/10.3390/life9010010.
Texto completoJiménez, Eddy I., Wilmer E. Vallejo Narváez, Tomás Rocha-Rinza y Marcos Hernández-Rodríguez. "Design and application of a bifunctional organocatalyst guided by electron density topological analyses". Catalysis Science & Technology 7, n.º 19 (2017): 4470–77. http://dx.doi.org/10.1039/c7cy00430c.
Texto completoYANG, SHI-JIE, YUECHAN LIU y SHIPING FENG. "THERMODYNAMICAL PROPERTIES OF A TRAPPED INTERACTING BOSE GAS". Modern Physics Letters B 26, n.º 08 (30 de marzo de 2012): 1250053. http://dx.doi.org/10.1142/s0217984912500534.
Texto completoHe, Zhicong, Cheng Xu, Wenhao He, Jinhu He, Yunpeng Zhou y Fang Li. "Principle and Applications of Multimode Strong Coupling Based on Surface Plasmons". Nanomaterials 12, n.º 8 (7 de abril de 2022): 1242. http://dx.doi.org/10.3390/nano12081242.
Texto completoĐorđević, Ivana S., Marko Popadić, Mirjana Sarvan, Marija Petković-Benazzouz y Goran V. Janjić. "Supramolecular insight into the substitution of sulfur by selenium, based on crystal structures, quantum-chemical calculations and biosystem recognition". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, n.º 1 (29 de enero de 2020): 122–36. http://dx.doi.org/10.1107/s2052520619016287.
Texto completoGanesamoorthy, C., S. Heimann, S. Hölscher, R. Haack, C. Wölper, G. Jansen y S. Schulz. "Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibine". Dalton Transactions 46, n.º 28 (2017): 9227–34. http://dx.doi.org/10.1039/c7dt02165h.
Texto completoYF, Chang. "Information, Entropy Decrease and Simulations of Astrophysical Evolutions". Physical Science & Biophysics Journal 5, n.º 2 (2021): 1–11. http://dx.doi.org/10.23880/psbj-16000181.
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