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Transport in azulene molecular junction: effect of electrode material on electrical rectification behavior. J Comput Electron 17(2):580–585. CAS Google Scholar Parashar S, Srivastava P, Pattanaik M (2013) “Electrode materials for biphenyl-based rectification devices. J Mole Model 19(10):4467–4475. CAS Google Scholar Parashar S, Srivastava P, Pattanaik M, Jain SK (2014) Electron transport in asymmetric biphenyl molecular junctions: effects of conformation and molecule-electrode distance. Eur Phys J Plus B 87(9):220. S, Srivastava P (2016) A novel reverse rectifying effects and negative differential resistance in asymmetric X-biphenyl-X (X=Pt, Pd, Pb) molecular junctions. Solid State Commun 231–232:10–13. Google Scholar Meng FX, Ming C, Zhuang J, Ning XJ (2013) Dependence of electronic rectification in carbon nanocone devices upon electrode materials. J Phys D Appl Phys 46(5):055309. G, Sawhney RS (2021) Molecular electronics behaviour of L-aspartic acid using symmetrical metal electrodes. J Mol Model 27(11):335. G, Sawhney RS (2020) First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes. J Mol Model 26:1–11. GM et al (2019) Effect of the chemical potentials of electrodes on charge transport across molecular junctions. J Phys Chem C 123(36):22009–22017. CAS Google Scholar Xie Z, Bâldea I, Frisbie CD (2019) Determination of energy-level alignment in molecular tunnel junctions by transport and spectroscopy: self-consistency for the case of oligophenylene thiols and dithiols on Ag, Au, and Pt Electrodes. J Am Chem Soc 141(8):3670–3681. CAS PubMed Google Scholar Wang K, Xu B (2017) Modulation and control of charge transport through single-molecule junctions. Top Curr Chem 375(1):1–43. CAS Google Scholar Kiguchi M, Miura S, Takahashi T, Hara K, Sawamura M, Murakoshi K (2008) Conductance of single 1,4-benzenediamine molecule bridging between Au and Pt electrodes. J Phys Chem C 112(35):13349–13352. CAS Google Scholar Silva CE, Pontes RB (2020) Structural, electronic and transport properties of a single 1,4-benzenediamine molecule attached to metal contacts of Au, Ag and Cu. Comput Mater Sci 171:109212. CAS Google Scholar M. Kaur, R. S. Sawhney, and D. Engles (2018) Negative differential resistance observation in complex convoluted fullerene junctions. J Appl Phys, 123(16):161511. B, Bratkovsky AM (2003) Current rectification by simple molecular quantum dots: an ab initio study. Phys Rev B Condens Matter Mater Phys. Google Scholar Zhou YH, Zheng XH, Xu Y, Zeng ZY (2006) Current rectification by asymmetric molecules: an ab initio study. J Chem Phys 125(24):244701. CAS PubMed Google Scholar Welker ME (2018) Ferrocenes as building blocks in molecular rectifiers and diodes. Molecules 23(7):1551. PubMed PubMed Central Google Scholar Sikri G, Singh Sawhney R, Rajni (2022) L-Aspartic acid based molecular rectifier using dissimilar electrodes. Mater Today Proc 71(2):408–413. GR, Hamoudi H (2021) Effect of anchoring groups on the electronic transport properties of biphenyl and phenyl-pyridine molecules. J Market Res 12:193–201. CAS Google Scholar Kokabifx chem cloud portable activator updated - 4shared.com
By becoming the first Korean battery materials company to secure North American spodumene concentrate (“SC6”), LG Chem began to strengthen its supply chain. SC6 is a high-purity material that processes lithium ore, which can extract lithium hydroxide that serves as a key material for batteries. On the 15th, LG Chem announced that it signed offtake agreements with an American mining company Piedmont Lithium Inc. (“Piedmont”) for a total of 200,000 metric tons of SC6. Starting in 3Q23, Piedmont will supply 50,000 metric tons per year of SC6 from a Canadian mine over a four-year term. LG Chem is expected to extract approximately 30,000 metric tons of lithium hydroxide, which is equivalent to the amount that goes into 500,000 high-performance electric vehicles. Piedmont has a 25% ownership interest in the North American Lithium (“NAL”) - Canadian mine in Quebec, and NAL is the only lithium mine in North America capable of commercial production this year. LG Chem plans to use the lithium mined in the region to produce cathode materials supplied to key North American customers. LG Chem became the first Korean battery materials company to secure SC6 from North America. With the use of North American lithium, LG Chem fulfills the US IRA (Inflation Reduction Act, passed by the US Congress) and expects to mitigate the regional concentration of key materials for secondary batteries. LG Chem also signed an agreement with Piedmont to make an equity investment of $75 million (KRW 94 billion), earning an approximately 6% stake in the company. LG Chem further stabilized its raw materials supply by obtaining priority negotiation rights for 10,000 tons of lithium hydroxide per year produced by Piedmont Lithium in the U.S. Established in 2016, Piedmont is a lithium mining company headquartered in North Carolina, USA. Piedmont is listed on both Nasdaq and Australian Securities Exchange, with lithium mine development and production projects underway in North Carolina and Tennessee. Piedmont also has stakes in lithium mine developers in Quebec, Canada, and Cape Coast, Ghana. Keith Phillips, CEO of Piedmont, said “We are pleased to partner with LG Chem to supply lithium resources produced in North America,” adding that “As LG Chem has a strong commitment to US electric vehicle battery manufacturing, Piedmont looks forward to discussing additional potential cooperation with LG Chem in North America.” LG Chem has been partnering with a wide range of global raw materials companies, including Piedmont, to secure stable raw materials supply and cost competitiveness. LG Chem also made a strategic equity investment in Tianqi Lithium, a company that owns a mine in Australia. Moving forward, LG Chem plans to continue its investment to secure key battery materials that satisfy criteria laid out in the US IRA and. Tải phi n bản phần mềm FX Chem for Mac - G c c biểu thức h a học. download FX Chem for Mac - Download; FX Chem for Mac - Download; FX SciencePack Cloud Tải phi n bản 4.002.1 phần mềm FX Chem for Mac - G c c biểu thức h a học. download FX Chem for Mac - Download; FX Chem for Mac - Download; FX SciencePack CloudFX Chem Cloud Activator Activator (Updated) - 4shared
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Lensink MF, Orengo CA, Wodak SJ (2008) Nucleic Acids Res 36:D667CAS PubMed Google Scholar Dhakal A, McKay C, Tanner JJ, Cheng J (2022) Brief Bioinform 23:bbab476PubMed Google Scholar Meng EC, Shoichet BK, Kuntz ID (1992) J Comput Chem 13:505CAS Google Scholar Makino S, Kuntz ID (1997) J Comput Chem 18:1812CAS Google Scholar Goodsell DS, Morris GM, Olson AJ (1996) J Mol Recognit 9:1CAS PubMed Google Scholar Muegge I, Martin YC (1999) J Med Chem 42:791CAS PubMed Google Scholar Gohlke H, Hendlich M, Klebe G (2000) J Mol Biol 295:337CAS PubMed Google Scholar DeWitte RS, Shakhnovich EI (1996) J Am Chem Soc 118:11733CAS Google Scholar Huang S-Y, Zou X (2006) J Comput Chem 27:1876CAS PubMed Google Scholar Zheng Z, Merz KM (2013) J Chem Inf Model 53:1073CAS PubMed PubMed Central Google Scholar Trott O, Olson AJ (2010) J Comput Chem 31:455CAS PubMed PubMed Central Google Scholar Yang C, Zhang Y (2021) J Chem Inf Model 61:4630CAS PubMed PubMed Central Google Scholar Rarey M, Kramer B, Lengauer T, Klebe G (1996) J Mol Biol 261:470CAS PubMed Google Scholar Wang R, Liu L, Lai L, Tang Y (1998) J Mol Model 4:379CAS Google Scholar Rognan D, Lauemoller SL, Holm A, Buus S, Tschinke V (1999) J Med Chem 42:4650CAS PubMed Google Scholar Wang R, Lai L, Wang S (2002) J Comput Aided Mol Des 16:11CAS PubMed Google Scholar Stanzione F, Giangreco I, Cole JC (2021) Prog Med Chem 60:273PubMed Google Scholar Kroemer RT, Vulpetti A, McDonald JJ, Rohrer DC, Trosset JY, Giordanetto F, Cotesta S, McMartin C, Kihlén M, Stouten PF (2004) J Chem Inf Comput Sci 44:871CAS PubMed Google Scholar Plewczynski D, Łaźniewski M, Augustyniak R, Ginalski K (2011) J Comput Chem 32:742CAS PubMed Google Scholar Onodera K, Satou K, Hirota H (2007) J Chem Inf Model 47:1609CAS PubMed Google Scholar Perola E, Walters WP, Charifson PS (2004) Proteins 56:235CAS PubMed Google Scholar Seeliger D, de Groot BL (2010) J Comput Aided Mol Des 24:417CAS PubMed PubMed Central Google Scholar Humphrey W, Dalke A, Schulten K (1996) J Mol Graph 14:33CAS PubMed Google Scholar Li Y, Su M, Liu Z, Li J,. Tải phi n bản phần mềm FX Chem for Mac - G c c biểu thức h a học. download FX Chem for Mac - Download; FX Chem for Mac - Download; FX SciencePack Cloud Tải phi n bản 4.002.1 phần mềm FX Chem for Mac - G c c biểu thức h a học. download FX Chem for Mac - Download; FX Chem for Mac - Download; FX SciencePack Cloud
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Ed. Engl. 1985, 25, 882.Trinajstic, N. Lacher, R. C., Ed.; MATH/CHEM/COMP; 1987; Elsevier: Amsterdam, 1988; p. 83.Randic, M.; Basak, S. S. J. Chem. Inf. Comput. Sci. 1999, 39, 261.Randic, M. J. Am. Chem. Soc. 1975, 97, 16609.Mekenyan, O.; Bonchev, D.; Trinajstic, N. Int. J. Quantum Chem. 1980, 18, 369.Basak, S. C. Med. Sci. Res. 1987, 15, 605.Basak, S. C.; Niemi, G. J.; Veith, G. D. Computational Chemical Graph Theory; Rouvray, D. H., Ed.; Nova Publishing: New York, 1991. [Google Scholar]Basak, S. C.; Niemi, G. J. J. Math. Chem. 1991, 7, 243.Randic, M.; Trinajstic, N. J. Mol. Struct. THEOCHEM 1993, 300, 551.Sablijc, A. Practical Applications of QSAR in Environmental Chemistry and Toxicology; Karcher, W., Devillers, J., Eds.; Kluwer: Dordrech, 1990. [Google Scholar]Randic, M. J. Comp. Chem. 1991, 12, 970.Dias, J. R. J. Chem. Inf. Comput. Sci. 1999, 39, 197.Toropov, A. A.; Voropaeva, N. L.; Ruban, I. N.; Rashidova, S. Sh. Polymer Sci. Ser. A 1999, 41(9), 975.Toropov, A. A.; Toropova, A. P. Russ. J. Coord. Chem. 1998, 24(2), 89.Toropov, A. A.; Toropova, A. P.; Voropaeva, N. L.; Ruban, I. N.; Rashidova, S. Sh. Russ. J. Coord. Chem. 1998, 24(8), 503.Mercader, A.; Castro, E. A.; Toropov, A. A. J. Mol. Model. (in press).Mercader, A.; Castro, E. A.; Toropov, A. A. Chem. Phys. Lett. 2000, 330, 612.Chenzhong, C.; Zhiliang, L. J. Chem. Inf. Comput. Sci. 1998, 38, 1.Randic, M. New J. Chem. 2000, 24, 165.Toropov, A.; Toropova, A.; Ismailov, T.; Bonchev, D. J. Mol. Struct. THEOCHEM 1998, 424, 237.Seyolb, P. G. SAR-QSAR Environm. Res. 1999, 10, 101.Katritzky, A. R.; Lobanov, V. S.; Karelson, M. J. Chem. Inf. Comput. Sci. 1998, 38, 28.Estrada, E.; Ivanciuc, O.; Gutman, I.; Gutiérrez, A.; Rodríguez, L. New J. Chem. 1998, 22, 819.Katrizky, A.; Maran, U.; Lobanov, V. S.; Karelson, M. J. Chem. Inf. Comput. Sci. 2000, 40, 1.Stanton, D. T. J. Chem. Inf. Comput. Sci. 2000, 40, 81. [PubMed]Sample Availability: Not available. © 2001 by MDPI ( Reproduction is permitted for noncommercial purposes. Share and Cite MDPI and ACS Style Krenkel, G.; Castro, E.A.; Toropov, A.A. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants. Int. J. Mol. Sci. 2001, 2, 57-65. AMA Style Krenkel G, Castro EA, Toropov AA. Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants. International Journal of Molecular Sciences. 2001; 2(2):57-65. Chicago/Turabian Style Krenkel, Germán, Eduardo A. Castro, and Andrey A. Toropov. 2001. "Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants" International Journal of Molecular Sciences 2, no. 2: 57-65. APA Style Krenkel, G., Castro, E. A., & Toropov, A. A. (2001). Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants. International Journal of Molecular Sciences, 2(2), 57-65. Article MetricsFx Chem Cloud Repack Download Activator (Updated) - 4shared
Polymer-based gelators formed transparent and stable gels that do not transform into crystals. It is important to introduce a gelation-driving compound to highly miscible and flexible polymers such as polysiloxane, polyether and polycarbonate. Considering that polymer-based gelators are physiologically inert and safe, they are most likely useful as scaffolds for tissue engineering. In the future, by utilizing the transparency and safety of gels produced using polymer-based gelators, a variety of industrial applications are expected, such as cosmetics and an ink-thickener for an inkjet printer, among others. ReferencesTerech, P. & Weiss, R. G. Low molecular mass gelators of organic liquids and the properties of their gels. Chem. Rev. 97, 3133–3159 (1997).Article CAS Google Scholar van Esch, J. H. & Feringa, B. L. New functional materials based on self-assembling organogels: from serendipity towards design. Angew. Chem. Int. Ed. 39, 2263–2266 (2000).3.0.CO;2-V" data-track-item_id="10.1002/1521-3773(20000703)39:133.0.CO;2-V" data-track-value="article reference" data-track-action="article reference" href=" aria-label="Article reference 2" data-doi="10.1002/1521-3773(20000703)39:133.0.CO;2-V">Article CAS Google Scholar Estroff, L. A. & Hamilton, A. D. Water gelation by small organic molecules. Chem. Rev. 104, 1201–1217 (2004).Article CAS Google Scholar Suzuki, M. & Hanabusa, K. L-Lysine-based low-molecular-weight gelators. Chem. Soc. Rev. 38, 967–975 (2009).Article CAS Google Scholar Suzuki, M. & Hanabusa, K. Polymer organogelators that make supramolecular organogels through physical cross-linking and self-assembly. Chem. Soc. Rev. 39, 455–463 (2010).Article CAS Google Scholar John, G., Shankar, B. V., Jadhav, S. R. & Vemula, P. K. Biorefinery: a design tool for molecular gelators. Langmuir 26, 17843–17851 (2010).Article CAS Google Scholar Svobodová, H., Noponen, V., Kolehmainen, E. & Sievänen, E. Recent advances in steroidal supramolecular gels. RSC Adv. 2, 4985–5007 (2012).Article Google Scholar Tam, A. Y.-Y. & Yam, V. W.-W. Recent advances in metallogels. Chem. Soc. Rev. 42, 1540–1567 (2013).Article CAS Google Scholar Raeburn, J., Cardoso, A. Z. & Adams, D. J. The importance of the self-assembly process to control mechanical properties of low molecular weight hydrogels. Chem. Soc. Rev. 42, 5143–5156 (2013).Article CAS Google Scholar Yu, G., Yan, X., Han, C. & Huang, F. Characterization of supramolecular gels. Chem. Soc. Rev. 42, 6697–6722 (2013).Article CAS Google Scholar Segarra-Maset, M. D., Nebot, V. J., Miravet, J. F. & Escuder, B. Control of molecular gelation by chemical stimuli. Chem. Soc. Rev. 42, 7086–7098 (2013).Article CAS Google Scholar Tachibana, T., Mori, T. & Hori, K. Chiral mesophases of 12-hydroxyoctadecanoic acid in jelly and in the solid state. I. a new type of lyotropic mesophase in jelly with organic solvents. Bull. Chem. Soc. Jpn 53, 1714–1719 (1980).Article CAS Google Scholar Yamamoto, S. Sorbitol derivatives. III. Organogel formation by benzylidenesorbitol. J. Chem. Soc. Jpn. Ind. Chem. Soc. 46, 779–781 (1943) Chem. Abstr. 46, 7047i (1952). Google Scholar Hanabusa, K., Hiratsuka, K. & Shirai, H. Easy preparation and useful character of organogel electrolytes based on. Tải phi n bản phần mềm FX Chem for Mac - G c c biểu thức h a học. download FX Chem for Mac - Download; FX Chem for Mac - Download; FX SciencePack CloudFX Chem Cloud Cracked Activator Updated - Download - 4shared
Damm, W.; Shelley, J.; Sherman, W., “Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field”, J. Chem. Theory Comput., 2010, 6, 1509–1519Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J., “Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids”, J. Am. Chem. Soc., 1996, 118 (45), 11225-11236Jorgensen, W. L.; Tirado-Rives, J., “The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin”, J. Am. Chem. Soc., 1988, 110(6), 1657-1666 Schrödinger Release 2024-4: Force Fields, Schrödinger, LLC, New York, NY, 2024. FEP+Ross, G. A., Lu, C., Scarabelli, G.; Albanese, S. K.; Houang, E.; Abel, R.; Harder, E. D.; Wang, L., “The maximal and current accuracy of rigorous protein-ligand binding free energy calculations”, Commun. Chem., 2023, 6(222)Chen, W.; Cui, D.; Jerome, S.; Michino, M.; Lenselink, E.; Huggins, D.; Beautrait, A.; Vendome, A.; Abel, R.; Friesner, R. A.; Wang, L., “Enhancing hit discovery in virtual screening through absolute protein–ligand binding free-energy calculations”, J. Chem. Inf. Model., 2023, 63(10), 3171–3185Abel, R.; Wang, L.; Harder, E. D.; Berne, B. J.; Friesner, R. A., “Advancing drug discovery through enhanced free energy calculations”, Acc. Chem. Res., 2017, 50(7), 1625-1632Kuhn, B.; Tichý, M.; Wang, L.; Robinson, S.; Martin, R. E.; Kuglstatter, A.; Benz, J.; Giroud, M., Schirmeister, T.; Abel, R.; Diederich, F.; Hert, J., “Prospective evaluation of free energy calculations for the prioritization of Cathepsin L Inhibitors”, J. Med. Chem., 2017, 60(6), 2485-2497Yu, H. S.; Deng, Y.; Wu, Y.; Sindhikara, D.; Rask, A. R.; Kimura, T.; Abel, R.; Wang, L., “Accurate and reliable prediction of the binding affinities of macrocycles to their protein targets”, J. Chem Theory Comput., 2017, 13(12), 6290-6300Wang, L.; Deng, Y.; Wu, Y.; Kim, B.; LeBard, D. N.; Wandschneider, D.; Beachy, M.; Friesner, R. A.; Abel, R., “Accurate modeling of scaffold hopping transformations in drug discovery”, J. Chem Theory Comput., 2017, 13(1), 42-54Harder, E.; Damm, W.; Maple, J.; Wu, C.; Reboul, M.; Xiang, J. Y.; Wang, L.; Lupyan, D.; Dahlgren, M. K.; Knight, J. L.; Kaus, J. W.; Cerutti, D. S.;Comments
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2025-04-16Transport in azulene molecular junction: effect of electrode material on electrical rectification behavior. J Comput Electron 17(2):580–585. CAS Google Scholar Parashar S, Srivastava P, Pattanaik M (2013) “Electrode materials for biphenyl-based rectification devices. J Mole Model 19(10):4467–4475. CAS Google Scholar Parashar S, Srivastava P, Pattanaik M, Jain SK (2014) Electron transport in asymmetric biphenyl molecular junctions: effects of conformation and molecule-electrode distance. Eur Phys J Plus B 87(9):220. S, Srivastava P (2016) A novel reverse rectifying effects and negative differential resistance in asymmetric X-biphenyl-X (X=Pt, Pd, Pb) molecular junctions. Solid State Commun 231–232:10–13. Google Scholar Meng FX, Ming C, Zhuang J, Ning XJ (2013) Dependence of electronic rectification in carbon nanocone devices upon electrode materials. J Phys D Appl Phys 46(5):055309. G, Sawhney RS (2021) Molecular electronics behaviour of L-aspartic acid using symmetrical metal electrodes. J Mol Model 27(11):335. G, Sawhney RS (2020) First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes. J Mol Model 26:1–11. GM et al (2019) Effect of the chemical potentials of electrodes on charge transport across molecular junctions. J Phys Chem C 123(36):22009–22017. CAS Google Scholar Xie Z, Bâldea I, Frisbie CD (2019) Determination of energy-level alignment in molecular tunnel junctions by transport and spectroscopy: self-consistency for the case of oligophenylene thiols and dithiols on Ag, Au, and Pt Electrodes. J Am Chem Soc 141(8):3670–3681. CAS PubMed Google Scholar Wang K, Xu B (2017) Modulation and control of charge transport through single-molecule junctions. Top Curr Chem 375(1):1–43. CAS Google Scholar Kiguchi M, Miura S, Takahashi T, Hara K, Sawamura M, Murakoshi K (2008) Conductance of single 1,4-benzenediamine molecule bridging between Au and Pt electrodes. J Phys Chem C 112(35):13349–13352. CAS Google Scholar Silva CE, Pontes RB (2020) Structural, electronic and transport properties of a single 1,4-benzenediamine molecule attached to metal contacts of Au, Ag and Cu. Comput Mater Sci 171:109212. CAS Google Scholar M. Kaur, R. S. Sawhney, and D. Engles (2018) Negative differential resistance observation in complex convoluted fullerene junctions. J Appl Phys, 123(16):161511. B, Bratkovsky AM (2003) Current rectification by simple molecular quantum dots: an ab initio study. Phys Rev B Condens Matter Mater Phys. Google Scholar Zhou YH, Zheng XH, Xu Y, Zeng ZY (2006) Current rectification by asymmetric molecules: an ab initio study. J Chem Phys 125(24):244701. CAS PubMed Google Scholar Welker ME (2018) Ferrocenes as building blocks in molecular rectifiers and diodes. Molecules 23(7):1551. PubMed PubMed Central Google Scholar Sikri G, Singh Sawhney R, Rajni (2022) L-Aspartic acid based molecular rectifier using dissimilar electrodes. Mater Today Proc 71(2):408–413. GR, Hamoudi H (2021) Effect of anchoring groups on the electronic transport properties of biphenyl and phenyl-pyridine molecules. J Market Res 12:193–201. CAS Google Scholar Kokabi
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