Artículos de revistas sobre el tema "EDA-NOCV"
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Caramori, Giovanni F., Ina Østrøm, Alexandre O. Ortolan, et al. "The usefulness of energy decomposition schemes to rationalize host–guest interactions." Dalton Transactions 49, no. 48 (2020): 17457–71. http://dx.doi.org/10.1039/d0dt03518a.
Texto completoNag, Ekta, Aditya Kulkarni, Sai Manoj N. V. T. Gorantla, et al. "Fluorescent organo-antimony compounds as precursors for syntheses of redox-active trimeric and dimeric alkali metal antimonides: an insight into electron transfer reduction processes." Dalton Transactions 51, no. 5 (2022): 1791–805. http://dx.doi.org/10.1039/d1dt03398k.
Texto completoMomeni, Mohammad R., Lisa Shulman, Eric Rivard, and Alex Brown. "Interplay of donor–acceptor interactions in stabilizing boron nitride compounds: insights from theory." Physical Chemistry Chemical Physics 17, no. 25 (2015): 16525–35. http://dx.doi.org/10.1039/c5cp01993a.
Texto completoGorantla, Sai Manoj N. V. T., Maria Francis, Sudipta Roy, and Kartik Chandra Mondal. "Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L′)PSi(X)(L)." RSC Advances 11, no. 12 (2021): 6586–603. http://dx.doi.org/10.1039/d0ra10338a.
Texto completoBayat, Mehdi, Asieh Sedghi, Leila Ebrahimkhani, and Seyyed Javad Sabounchei. "N-Heterocyclic carbene or phosphorus ylide: which one forms a stronger bond with group 11 metals? A theoretical study." Dalton Transactions 46, no. 1 (2017): 207–20. http://dx.doi.org/10.1039/c6dt03814j.
Texto completoCheng, Juanjuan, Liyan Cai, Zhen Pu, Bing Xu, and Xuefeng Wang. "F2BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation." Molecules 28, no. 2 (2023): 554. http://dx.doi.org/10.3390/molecules28020554.
Texto completoKégl, Tímea R., László Kollár, and Tamás Kégl. "DFT Study on the Mechanism of Iron-Catalyzed Diazocarbonylation." Molecules 25, no. 24 (2020): 5860. http://dx.doi.org/10.3390/molecules25245860.
Texto completoFernández, Israel, and Gernot Frenking. "The Diels-Alder Reaction from the EDA-NOCV Perspective: A Re-Examination of the Frontier Molecular Orbital Model." European Journal of Organic Chemistry 2019, no. 2-3 (2018): 478–85. http://dx.doi.org/10.1002/ejoc.201800888.
Texto completoHolzmann, Nicole, and Gernot Frenking. "Bonding Situation in Dimeric Group 15 Complexes [(NHC)2(E2)] (E = N–Bi)." Zeitschrift für Naturforschung A 69, no. 7 (2014): 385–95. http://dx.doi.org/10.5560/zna.2014-0033.
Texto completoDevi, Kavita, Sai Manoj N. V. T. Gorantla, and Kartik Chandra Mondal. "EDA‐NOCV analysis of carbene‐borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal‐dinitrogen system." Journal of Computational Chemistry 43, no. 11 (2022): 757–77. http://dx.doi.org/10.1002/jcc.26832.
Texto completoDeegan, Meaghan M., Jake A. Muldoon, Russell P. Hughes, David S. Glueck, and Arnold L. Rheingold. "Synthesis and Structure of Metal Complexes of P-Stereogenic Chiral Phosphiranes: An EDA-NOCV Analysis of the Donor–Acceptor Properties of Phosphirane Ligands." Organometallics 37, no. 9 (2018): 1473–82. http://dx.doi.org/10.1021/acs.organomet.8b00123.
Texto completoBondì, Luca, Anna L. Garden, Paul Jerabek, Federico Totti, and Sally Brooker. "Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes." Chemistry – A European Journal 26, no. 60 (2020): 13677–85. http://dx.doi.org/10.1002/chem.202002146.
Texto completoNGUYEN, T. A. N., T. P. L. HUYNH, T. X. P. VO, et al. "Structures, Energies, and Bonding Analysis of Monoaurated Complexes with N-Heterocyclic Carbene and Analogues." ASEAN Journal on Science and Technology for Development 32, no. 1 (2017): 1. http://dx.doi.org/10.29037/ajstd.8.
Texto completoGorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Bonding and Stability of C 6 F 4 Bridged by Bis‐Carbenes: EDA‐NOCV Analysis of (L) 2 C 6 F 4 [L = SNHC Dip , cAAC Me ]." European Journal of Inorganic Chemistry 2021, no. 10 (2021): 960–68. http://dx.doi.org/10.1002/ejic.202001056.
Texto completoFrancis, Maria, and Sudipta Roy. "EDA-NOCV Analysis of Donor-Base-Stabilized Elusive Monomeric Aluminum Phosphides [(L)P–Al(L′); L, L′ = cAACMe, NHCMe, PMe3]." ACS Omega 7, no. 7 (2022): 5730–38. http://dx.doi.org/10.1021/acsomega.1c05476.
Texto completoKarnamkkott, Harsha S., Sai Manoj N. V. T. Gorantla, Kavita Devi, Geetika Tiwari, and Kartik Chandra Mondal. "Bonding and stability of dinitrogen-bonded donor base-stabilized Si(0)/Ge(0) species [(cAACMe–Si/Ge)2(N2)]: EDA-NOCV analysis." RSC Advances 12, no. 7 (2022): 4081–93. http://dx.doi.org/10.1039/d1ra07714g.
Texto completoGorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "EDA–NOCV Calculation for Efficient N2 Binding to the Reduced Ni3S8 Complex: Estimation of Ni–N2 Intrinsic Interaction Energies." ACS Omega 6, no. 49 (2021): 33389–97. http://dx.doi.org/10.1021/acsomega.1c03715.
Texto completoGorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Estimations of Fe–N2 Intrinsic Interaction Energies of Iron–Sulfur/Nitrogen–Carbon Sites: A Deeper Bonding Insight by EDA-NOCV Analysis of a Model Complex of the Nitrogenase Cofactor." ACS Omega 6, no. 49 (2021): 33932–42. http://dx.doi.org/10.1021/acsomega.1c05238.
Texto completoGorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Estimations of Fe0/−1–N2 interaction energies of iron(0)-dicarbene and its reduced analogue by EDA-NOCV analyses: crucial steps in dinitrogen activation under mild conditions." RSC Advances 12, no. 6 (2022): 3465–75. http://dx.doi.org/10.1039/d1ra08348a.
Texto completoBickelhaupt, F. Matthias, Célia Fonseca Guerra, Mariusz Paweł Mitoraj, et al. "Clarifying notes on the bonding analysis adopted by the energy decomposition analysis." Physical Chemistry Chemical Physics, 2022. http://dx.doi.org/10.1039/d2cp02153f.
Texto completoCui, Jingjing, Jonas Weiser, Felipe Fantuzzi, et al. "A rigid redox-active-ligand-supported bis(germylene) as a two-centre, six-electron donor." Chemical Communications, 2022. http://dx.doi.org/10.1039/d2cc05325j.
Texto completoZhao, Lili, Sudip Pan, and Gernot Frenking. "The Nature of the Polar Covalent Bond ." Journal of Chemical Physics, June 23, 2022. http://dx.doi.org/10.1063/5.0097304.
Texto completoKenouche, Samir, Nassima Bachir, and Jorge Ignacio Martínez-Araya. "Explaining the High Catalytic Activity in Bis(indenyl) Methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach." ChemPhysChem, September 26, 2022. http://dx.doi.org/10.1002/cphc.202200488.
Texto completoGorantla, Sai Manoj N. V. T., and Kartik Mondal. "The Labile Nature of Air Stable Ni(II)/Ni(0)‐phosphine/Olefin Catalysts/Intermediates: EDA‐NOCV Analysis." Chemistry – An Asian Journal, August 4, 2022. http://dx.doi.org/10.1002/asia.202200572.
Texto completoShui, Yuan, Gerui Pei, Pei Zhao, et al. "Understanding electronic structures, chemical bonding, and fluxional behavior of Lu2@C2n (2n = 76 - 88) by a theoretical study." Journal of Chemical Physics, October 4, 2022. http://dx.doi.org/10.1063/5.0100652.
Texto completoGalembeck, Sérgio, Renato Orenha, Rafael Madeira, Letícia Peixoto, and Renato Parreira. "Through-Bond and Through-Space Interactions in [2,2]Cyclophanes." Journal of the Brazilian Chemical Society, 2021. http://dx.doi.org/10.21577/0103-5053.20210043.
Texto completoGorantla, Sai Manoj N. V. T., Sudip Pan, Kartik Chandra Mondal, and Gernot Frenking. "Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)." Pure and Applied Chemistry, March 14, 2022. http://dx.doi.org/10.1515/pac-2021-1102.
Texto completoGorantla, Sai Manoj N. V. T., and Kartik Chandra Mondal. "Uncovering the hidden reactivity of benzyne/aryne precursors utilized under milder condition: Bonding and stability studies by EDA‐NOCV analyses." Journal of Computational Chemistry, July 21, 2022. http://dx.doi.org/10.1002/jcc.26956.
Texto completoGorantla, Sai Manoj N. V. T., Harsha S. Karnamkkott, Selvakumar Arumugam, Sangita Mondal, and Kartik Chandra Mondal. "Stability and bonding of carbon(0)‐iron− N 2 complexes relevant to nitrogenase co‐factor: EDA‐NOCV analyses." Journal of Computational Chemistry, September 28, 2022. http://dx.doi.org/10.1002/jcc.27012.
Texto completoChauhan, Akshay, Harsha S. Karnamkkott, Sai Manoj N. V. T. Gorantla, and Kartik Chandra Mondal. "Dinitrogen Binding and Activation: Bonding Analyses of Stable V(III/I)–N2–V(III/I) Complexes by the EDA–NOCV Method from the Perspective of Vanadium Nitrogenase." ACS Omega, August 25, 2022. http://dx.doi.org/10.1021/acsomega.2c04472.
Texto completoLi, Zhiwei, Biao Yang, Rujing Fan, et al. "The interaction of M-BZ, M($$\hbox {H}_{{2}}\hbox {O}$$)-BZ, M-2BZ and M($$\hbox {H}_{{2}}\hbox {O}$$)-2BZ ($$\hbox {M} =\hbox {Li}^{+}$$, $$\hbox {Na}^{+}$$, $$\hbox {K}^{+}$$, $$\hbox {Mg}^{2+}$$, $$\hbox {Ca}^{2+}$$): EDA and ETS-NOCV approaches." European Physical Journal D 75, no. 1 (2021). http://dx.doi.org/10.1140/epjd/s10053-020-00008-0.
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