Статті в журналах з теми "Quantum Chemical Interactions"
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Khavryuchenko, Volodymyr D., Oleksiy V. Khavryuchenko, and 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, no. 12 (December 1, 2006): 672–74. http://dx.doi.org/10.1515/zna-2006-1209.
Повний текст джерелаParthasarathi, R., Jianhui Tian, Antonio Redondo, and S. Gnanakaran. "Quantum Chemical Study of Carbohydrate–Phospholipid Interactions." Journal of Physical Chemistry A 115, no. 45 (November 17, 2011): 12826–40. http://dx.doi.org/10.1021/jp204015j.
Повний текст джерелаBrandenburg, Jan Gerit, Manuel Hochheim, Thomas Bredow, and Stefan Grimme. "Low-Cost Quantum Chemical Methods for Noncovalent Interactions." Journal of Physical Chemistry Letters 5, no. 24 (December 2014): 4275–84. http://dx.doi.org/10.1021/jz5021313.
Повний текст джерелаTecmer, Paweł, Frank Schindler, Aleksandra Leszczyk, and Katharina Boguslawski. "Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions." Physical Chemistry Chemical Physics 22, no. 19 (2020): 10845–52. http://dx.doi.org/10.1039/d0cp01068e.
Повний текст джерелаAnugrah, Daru Seto Bagus, Laura Virdy Darmalim, Muhammad Rifky Irwanto Polanen, Permono Adi Putro, Nurwarrohman Andre Sasongko, Parsaoran Siahaan, and Zeno Rizqi Ramadhan. "Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules." Gels 8, no. 11 (October 31, 2022): 703. http://dx.doi.org/10.3390/gels8110703.
Повний текст джерелаPandey, Sarvesh Kumar, Mohammad Faheem Khan, Shikha Awasthi, Reetu Sangwan, and 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, no. 3 (2017): 328. http://dx.doi.org/10.1071/ch16406.
Повний текст джерелаParthasarathi, Ramakrishnan, Jianhui Tian, and S. Gnanakaran. "Elucidation of Carbohydrate-Phospholipid Interactions - a Quantum Chemical Study." Biophysical Journal 100, no. 3 (February 2011): 332a. http://dx.doi.org/10.1016/j.bpj.2010.12.2017.
Повний текст джерелаBeran, S., and L. Kubelkova. "Quantum chemical study of interactions of ketones with zeolites." Journal of Molecular Catalysis 39, no. 1 (January 1987): 13–19. http://dx.doi.org/10.1016/0304-5102(87)80043-3.
Повний текст джерелаBuglak, Andrey A., Ruslan R. Ramazanov, and Alexei I. Kononov. "Silver cluster–amino acid interactions: a quantum-chemical study." Amino Acids 51, no. 5 (March 21, 2019): 855–64. http://dx.doi.org/10.1007/s00726-019-02728-z.
Повний текст джерелаMoha, Verena, Michael Giese, Richard Moha, Markus Albrecht та Gerhard Raabe. "Quantum-Chemical Investigations on the Structural Variability of Anion–π Interactions". Zeitschrift für Naturforschung A 69, № 7 (1 липня 2014): 339–48. http://dx.doi.org/10.5560/zna.2014-0031.
Повний текст джерелаCukras, Janusz, and Joanna Sadlej. "Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds." International Journal of Molecular Sciences 22, no. 17 (August 27, 2021): 9272. http://dx.doi.org/10.3390/ijms22179272.
Повний текст джерелаLee, Kayoung, Babak Fallahazad, Jiamin Xue, David C. Dillen, Kyounghwan Kim, Takashi Taniguchi, Kenji Watanabe, and Emanuel Tutuc. "Chemical potential and quantum Hall ferromagnetism in bilayer graphene." Science 345, no. 6192 (July 3, 2014): 58–61. http://dx.doi.org/10.1126/science.1251003.
Повний текст джерелаBalasubramanian, Krishnan, and Satya P. Gupta. "Quantum Molecular Dynamics, Topological, Group Theoretical and Graph Theoretical Studies of Protein-Protein Interactions." Current Topics in Medicinal Chemistry 19, no. 6 (May 2, 2019): 426–43. http://dx.doi.org/10.2174/1568026619666190304152704.
Повний текст джерелаIbrahim, Mahmoud A. A., Ossama A. M. Ahmed, Nayra A. M. Moussa, Sabry El-Taher та Hussien Moustafa. "Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems". RSC Advances 9, № 56 (2019): 32811–20. http://dx.doi.org/10.1039/c9ra08007d.
Повний текст джерелаRANGEL-VÁZQUEZ, N. A., and 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, no. 1 (January 30, 2015): 39–44. http://dx.doi.org/10.52292/j.laar.2015.368.
Повний текст джерелаAgudelo, W. A., and M. E. Patarroyo. "Quantum Chemical Analysis of MHC-Peptide Interactions for Vaccine Design." Mini-Reviews in Medicinal Chemistry 10, no. 8 (July 1, 2010): 746–58. http://dx.doi.org/10.2174/138955710791572488.
Повний текст джерелаWang, Linjun, and Oleg V. Prezhdo. "Accurate and Efficient Quantum Chemistry by Locality of Chemical Interactions." Journal of Physical Chemistry Letters 5, no. 24 (December 18, 2014): 4317–18. http://dx.doi.org/10.1021/jz5024256.
Повний текст джерелаGonzález, Ronald, and Maria A. Mroginski. "Fully Quantum Chemical Treatment of Chromophore–Protein Interactions in Phytochromes." Journal of Physical Chemistry B 123, no. 46 (November 2019): 9819–30. http://dx.doi.org/10.1021/acs.jpcb.9b08938.
Повний текст джерелаŠponer, Jiří, and Pavel Hobza. "Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies." Collection of Czechoslovak Chemical Communications 68, no. 12 (2003): 2231–82. http://dx.doi.org/10.1135/cccc20032231.
Повний текст джерелаZheng, Kang, Danping Li, Liu Jiang, Xiaowei Li, Changjian Xie, Ling Feng, Jie Qin, Shaosong Qian, and 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, no. 3 (May 13, 2021): 311–20. http://dx.doi.org/10.1107/s2052520621003085.
Повний текст джерелаde Rezende, Fátima M. P., Marilua A. Moreira, Rodrigo A. Cormanich, and 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 (August 2, 2012): 1227–32. http://dx.doi.org/10.3762/bjoc.8.137.
Повний текст джерелаVeljković, Ivana S., Dušan Ž. Veljković, Gordana G. Sarić, Ivana M. Stanković, and Snežana D. Zarić. "What is the preferred geometry of sulfur–disulfide interactions?" CrystEngComm 22, no. 43 (2020): 7262–71. http://dx.doi.org/10.1039/d0ce00211a.
Повний текст джерелаGrabowski, Sławomir J. "Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions as Preliminary Stages of Chemical Reactions." Molecules 25, no. 20 (October 13, 2020): 4668. http://dx.doi.org/10.3390/molecules25204668.
Повний текст джерелаClark, Timothy, Jane S. Murray, and Peter Politzer. "A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions." Physical Chemistry Chemical Physics 20, no. 48 (2018): 30076–82. http://dx.doi.org/10.1039/c8cp06786d.
Повний текст джерелаHanafy, Mahmoud, and Muhammad Maher. "An Approach of Statistical Corrections to Interactions in Hadron Resonance Gas." Advances in High Energy Physics 2021 (May 26, 2021): 1–10. http://dx.doi.org/10.1155/2021/6660872.
Повний текст джерелаIvanova, Bojidarka, and Michael Spiteller. "Physical Properties and Molecular Conformations of Indole Alkaloids and Model Protein Interactions – Theoretical vs. Experimental Study." Natural Product Communications 7, no. 2 (February 2012): 1934578X1200700. http://dx.doi.org/10.1177/1934578x1200700206.
Повний текст джерелаPham, Nhat Vu, Nguyen Thanh Si, Mai Mac Son, Pham Thi Bich Thao, Nguyen Van Hong, and Pham Tran Nguyen Nguyen. "Quantum chemical studies of interactions between Au6 cluster and DNA bases." Science and Technology Development Journal - Natural Sciences 4, no. 2 (June 22, 2020): First. http://dx.doi.org/10.32508/stdjns.v4i2.871.
Повний текст джерелаWójcik, G., I. Mossakowska, J. Szymczak, S. Roszak, and J. Leszczynski. "X-ray diffraction and quantum chemical studies of interactions in polymorphs." Acta Crystallographica Section A Foundations of Crystallography 62, a1 (August 6, 2006): s180. http://dx.doi.org/10.1107/s0108767306096413.
Повний текст джерелаPlasser, Felix, and Hans Lischka. "Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations." Journal of Chemical Theory and Computation 8, no. 8 (July 17, 2012): 2777–89. http://dx.doi.org/10.1021/ct300307c.
Повний текст джерелаWang, Huanjiang, Haiyan Xu, Weihong Jia, Juan Liu, and Sili Ren. "Revealing the Intermolecular Interactions of Asphaltene Dimers by Quantum Chemical Calculations." Energy & Fuels 31, no. 3 (February 24, 2017): 2488–95. http://dx.doi.org/10.1021/acs.energyfuels.6b02738.
Повний текст джерелаTam, S. W., J. Wright, L. A. Curtiss, and C. E. Johnson. "Investigations of hydrogen/Li2O surface interactions via quantum chemical cluster methods." Journal of Nuclear Materials 179-181 (March 1991): 859–62. http://dx.doi.org/10.1016/0022-3115(91)90224-u.
Повний текст джерелаPetukhov, V. N., S. A. Shchelkunov, O. A. Malyshev, D. A. Kubak, and T. I. Yushina. "Influence of Water on the Quantum Chemical Interactions in Coal Flotation." Coke and Chemistry 65, no. 11 (November 2022): 538–44. http://dx.doi.org/10.3103/s1068364x22700272.
Повний текст джерелаHeßelmann, Andreas. "Correlation effects and many-body interactions in water clusters." Beilstein Journal of Organic Chemistry 14 (May 2, 2018): 979–91. http://dx.doi.org/10.3762/bjoc.14.83.
Повний текст джерелаZheng, Min, Nigel W. Moriarty, Yanting Xu, Jeffrey R. Reimers, Pavel V. Afonine, and Mark P. Waller. "Solving the scalability issue in quantum-based refinement: Q|R#1." Acta Crystallographica Section D Structural Biology 73, no. 12 (November 30, 2017): 1020–28. http://dx.doi.org/10.1107/s2059798317016746.
Повний текст джерелаSulimov, Alexey, Danil Kutov, Ivan Ilin, and Vladimir Sulimov. "Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations." Nanomaterials 12, no. 2 (January 15, 2022): 274. http://dx.doi.org/10.3390/nano12020274.
Повний текст джерелаZhou, Yujing, and Ming Wah Wong. "Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations." Molecules 27, no. 3 (January 21, 2022): 706. http://dx.doi.org/10.3390/molecules27030706.
Повний текст джерелаChibisov, Andrey, Maxim Aleshin, and Mary Chibisova. "DFT Analysis of Hole Qubits Spin State in Germanium Thin Layer." Nanomaterials 12, no. 13 (June 29, 2022): 2244. http://dx.doi.org/10.3390/nano12132244.
Повний текст джерелаMacha, Prathyushakrishna, Maricris L. Mayes, Benjoe Rey B. Visayas, Vikas Soni, Vamshikrishna Reddy Sammeta, and Milana C. Vasudev. "Influence of dityrosine nanotubes on the expression of dopamine and differentiation in neural cells." Journal of Materials Chemistry B 9, no. 18 (2021): 3900–3911. http://dx.doi.org/10.1039/d0tb02680h.
Повний текст джерелаAgrawal, Megha, Amit Kumar, and Archana Gupta. "Conformational stability, spectroscopic signatures and biological interactions of proton pump inhibitor drug lansoprazole based on structural motifs." RSC Advances 7, no. 66 (2017): 41573–84. http://dx.doi.org/10.1039/c7ra00130d.
Повний текст джерелаBiesner, Tobias, and Ece Uykur. "Pressure-Tuned Interactions in Frustrated Magnets: Pathway to Quantum Spin Liquids?" Crystals 10, no. 1 (December 18, 2019): 4. http://dx.doi.org/10.3390/cryst10010004.
Повний текст джерелаYokogawa, Daisuke, Hirofumi Sato, Sergey Gusarov, and Andriy Kovalenko. "Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory." Canadian Journal of Chemistry 87, no. 12 (December 2009): 1727–32. http://dx.doi.org/10.1139/v09-131.
Повний текст джерелаWylie, Luke, Zoe L. Seeger, Amber N. Hancock, and Ekaterina I. Izgorodina. "Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effect." Physical Chemistry Chemical Physics 21, no. 6 (2019): 2882–88. http://dx.doi.org/10.1039/c8cp04854a.
Повний текст джерелаMolčanov, Krešimir, та Biserka Kojić-Prodić. "Towards understanding π-stacking interactions between non-aromatic rings". IUCrJ 6, № 2 (2 лютого 2019): 156–66. http://dx.doi.org/10.1107/s2052252519000186.
Повний текст джерелаRimola, Albert, Mariona Sodupe, and Piero Ugliengo. "Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies." Life 9, no. 1 (January 17, 2019): 10. http://dx.doi.org/10.3390/life9010010.
Повний текст джерелаJiménez, Eddy I., Wilmer E. Vallejo Narváez, Tomás Rocha-Rinza, and Marcos Hernández-Rodríguez. "Design and application of a bifunctional organocatalyst guided by electron density topological analyses." Catalysis Science & Technology 7, no. 19 (2017): 4470–77. http://dx.doi.org/10.1039/c7cy00430c.
Повний текст джерелаYANG, SHI-JIE, YUECHAN LIU, and SHIPING FENG. "THERMODYNAMICAL PROPERTIES OF A TRAPPED INTERACTING BOSE GAS." Modern Physics Letters B 26, no. 08 (March 30, 2012): 1250053. http://dx.doi.org/10.1142/s0217984912500534.
Повний текст джерелаHe, Zhicong, Cheng Xu, Wenhao He, Jinhu He, Yunpeng Zhou, and Fang Li. "Principle and Applications of Multimode Strong Coupling Based on Surface Plasmons." Nanomaterials 12, no. 8 (April 7, 2022): 1242. http://dx.doi.org/10.3390/nano12081242.
Повний текст джерелаĐorđević, Ivana S., Marko Popadić, Mirjana Sarvan, Marija Petković-Benazzouz, and 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, no. 1 (January 29, 2020): 122–36. http://dx.doi.org/10.1107/s2052520619016287.
Повний текст джерелаGanesamoorthy, C., S. Heimann, S. Hölscher, R. Haack, C. Wölper, G. Jansen, and S. Schulz. "Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibine." Dalton Transactions 46, no. 28 (2017): 9227–34. http://dx.doi.org/10.1039/c7dt02165h.
Повний текст джерелаYF, Chang. "Information, Entropy Decrease and Simulations of Astrophysical Evolutions." Physical Science & Biophysics Journal 5, no. 2 (2021): 1–11. http://dx.doi.org/10.23880/psbj-16000181.
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