Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations

[1]  Jisha Mary Thomas,et al.  A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) , 2023, Computational and Theoretical Chemistry.

[2]  S. Dhoble,et al.  Paradigms of Titanate Centered Energy Materials , 2023 .

[3]  V. Ponnusamy,et al.  Deep eutectic solvents in the transformation of biomass into biofuels and fine chemicals: a review , 2022, Environmental Chemistry Letters.

[4]  H. Louis,et al.  Understanding the influence of alkyl-chains and hetero-atom (C, S, O) doped electron-acceptor fullerene-free benzothiazole for application in organic solar cell: first principle perception , 2022, Optical and Quantum Electronics.

[5]  W. Emori,et al.  Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach , 2022, Polycyclic Aromatic Compounds.

[6]  W. Gong,et al.  Chiral Metal-Organic Frameworks. , 2022, Chemical reviews.

[7]  Y. Mo,et al.  Partial Double Metal-Carbon Bonding Model in Transition Metal Methyl Compounds. , 2022, Inorganic chemistry.

[8]  R. Martínez‐Máñez,et al.  Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate , 2021, Journal of Molecular Modeling.

[9]  Thayalaraj Christopher Jeyakumar,et al.  Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study , 2021, Theoretical Chemistry Accounts.

[10]  Pei Dong,et al.  High-rate aqueous zinc-organic battery achieved by lowering HOMO/LUMO of organic cathode , 2021 .

[11]  G. M. Souza,et al.  Understanding photosynthesis in a spatial–temporal multiscale: The need for a systemic view , 2021, Theoretical and Experimental Plant Physiology.

[12]  J. Murray,et al.  Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy , 2021 .

[13]  Thayalaraj Christopher Jeyakumar,et al.  Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)] , 2021 .

[14]  A. Tkatchenko,et al.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems , 2021, Chemical reviews.

[15]  Choon‐Hong Tan,et al.  Recent developments in highly efficient construction of P-stereogenic centers , 2021 .

[16]  Gábor Csányi,et al.  Physics-Inspired Structural Representations for Molecules and Materials. , 2021, Chemical reviews.

[17]  A. Shiroudi,et al.  Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[d]thiazole-2(3H)-imine and its para-substituted derivatives: Solvent and substituent effects , 2021 .

[18]  N. Balamurugan,et al.  Density functional theory analysis of an organic compound 2-amino-5-chloro-3-nitropyridine , 2020 .

[19]  Zhuofeng Ke,et al.  The potential of d6 non-noble metal NHC catalysts for carbon dioxide hydrogenation: group and row effects , 2020 .

[20]  Thayalaraj Christopher Jeyakumar,et al.  Coordination of indium monohalide with group-10 metal carbonyls [TM(CO)3(InX)]: a DFT study , 2020, Chemical Papers.

[21]  P. Marquetand,et al.  Machine Learning for Electronically Excited States of Molecules , 2020, Chemical reviews.

[22]  A. Shiroudi,et al.  Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects , 2020 .

[23]  Thayalaraj Christopher Jeyakumar,et al.  A DFT study on structural and bonding analysis of transition-metal carbonyls with terminal haloborylene ligands [M(CO)3(BX)] (M = Ni, Pd, and Pt; X = F, Cl, Br, and I) , 2020 .

[24]  C. F. Matta,et al.  Quantum Crystallography: Current Developments and Future Perspectives. , 2018, Chemistry.

[25]  Jing Ai,et al.  Interpenetrated Uranyl-Organic Frameworks with bor and pts Topology: Structure, Spectroscopy, and Computation. , 2017, Inorganic chemistry.

[26]  G. N. Sastry,et al.  Cooperativity in Noncovalent Interactions. , 2016, Chemical reviews.

[27]  S. Louie,et al.  Recent Advances in Two-Dimensional Materials beyond Graphene. , 2015, ACS nano.

[28]  Maedeh Kamel,et al.  Thermodynamic and reactivity descriptors Studies on the interaction of Flutamide anticancer drug with nucleobases: A computational view , 2021 .

[29]  Ehsan Baharlou,et al.  Generative agent-based architectural design computation : behavioral strategies for integrating material, fabrication and construction characteristics in design processes , 2017 .

[30]  Christina Kluge.  Fundamentals Of Materials Science And Engineering An Integrated Approach , 2016 .

[31]  Hilde van der Togt,et al.  Publisher's Note , 2003, J. Netw. Comput. Appl..