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Computational Analysis of Molnupiravir

International journal of molecular sciences, 2022-01, Vol.23 (3), p.1508

2022

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1,2,4-Triazole-based molecular switches: crystal structures, Hirshfeld surface analysis and optical properties

CrystEngComm, 2016-01, Vol.18 (38), p.7284-7296

2016

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A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins

Journal of chemical sciences (Bangalore, India), 2023-01, Vol.135 (1), p.6-6, Article 6

2023

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A Family of Ethyl N-Salicylideneglycinate Dyes Stabilized by Intramolecular Hydrogen Bonding: Photophysical Properties and Computational Study

Molecules (Basel, Switzerland), 2021-05, Vol.26 (11), p.3112

2021

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A Novel Ambroxol-Derived Tetrahydroquinazoline with a Potency against SARS-CoV-2 Proteins

International journal of molecular sciences, 2023-02, Vol.24 (5), p.4660

2023

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α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

Tetrahedron, 2021-09, Vol.97, p.132376-132376, Article 132376

2021

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Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2

Monatshefte für Chemie, 2024, Vol.155 (1), p.57-71

2024

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Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative

Inorganica Chimica Acta, 2021-05, Vol.519, p.120279, Article 120279

2021

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6-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

Polycyclic aromatic compounds, 2023-04, Vol.43 (4), p.3324-3341

2023

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On the pivotal role of tetrel bonding in the supramolecular architectures of Pb-NCS complexes with chelating thiosemicarbazide derivatives

CrystEngComm, 2024-03, Vol.26 (11), p.1637-1646

2024

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Integration of Open Metal Sites in an Amino-Functionalized Sm(III)–Organic Framework toward Enhanced Third-Order Nonlinear Optical Property

Inorganic chemistry, 2024-09, Vol.63 (39), p.18173-18181

2024

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Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide

Molecules (Basel, Switzerland), 2020-09, Vol.25 (18), p.4056

2020

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Unprecedented trinuclear Ag(I) complex with 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine as an efficient catalyst for the aziridination of olefins

Chemistry : a European journal, 2015-04, Vol.21 (16), p.6144-6149

2015

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Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework

Chemical science (Cambridge), 2017-04, Vol.8 (4), p.3171-3177

2017

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Supramolecular architecture constructed from the hemidirected lead(II) complex with N'-(4-hydroxybenzylidene)isonicotinohydrazide

Inorganica Chimica Acta, 2020-03, Vol.502, p.119350, Article 119350

2020

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Zinc(II) coordination compound with N′-(pyridin-2-ylmethylene)nicotinohydrazide: Synthesis, crystal structure, computational and cytotoxicity studies

Journal of inorganic biochemistry, 2024-08, Vol.257, p.112598, Article 112598

2024

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A new spodium bond driven coordination polymer constructed from mercury() azide and 1,2-bis(pyridin-2-ylmethylene)hydrazine

New journal of chemistry, 2020-12, Vol.44 (48), p.211-2117

2020

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Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins

Pharmaceuticals (Basel, Switzerland), 2023-02, Vol.16 (2), p.286

2023

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Tetrel bonding stabilization of a new coordination polymer constructed from lead() azide and 1-(pyridin-2-yl)ethylidenepicolinohydrazide

CrystEngComm, 2023-09, Vol.25 (36), p.51-518

2023

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On the importance of π-hole spodium bonding in tricoordinated Hg II complexes

Dalton transactions : an international journal of inorganic chemistry, 2020-12, Vol.49 (48), p.17547-17551

2020

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A Highly Stable All‐Inorganic CsPbBr3 Perovskite Solar Cell

European journal of inorganic chemistry, 2019-08, Vol.2019 (32), p.3699-3703

2019

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A lead( ii )– N ′-isonicotinoylpyrazine-2-carbohydrazonamide complex system as a converter of aerial carbon dioxide to carbonate under electrochemical conditions with the formation of a single-component white light-emitting phosphor

CrystEngComm, 2024-08, Vol.26 (31), p.4205-4213

2024

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Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl2 and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors

Inorganic chemistry, 2017-08, Vol.56 (16), p.9698-9709

2017

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Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

International journal of molecular sciences, 2021-05, Vol.22 (10), p.5337

2021

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Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone)

Polycyclic aromatic compounds, 2023-08, Vol.43 (7), p.6107-6125

2023

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Computational Analysis of Molnupiravir

1,2,4-Triazole-based molecular switches: crystal structures, Hirshfeld surface analysis and optical properties

A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins

A Family of Ethyl N-Salicylideneglycinate Dyes Stabilized by Intramolecular Hydrogen Bonding: Photophysical Properties and Computational Study

A Novel Ambroxol-Derived Tetrahydroquinazoline with a Potency against SARS-CoV-2 Proteins

α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

Computational studies of closely related 2-cyanopyrimidine, pyrimidine-2-carboximidamide and 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine with a potency against SARS-CoV-2

Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative

6-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

On the pivotal role of tetrel bonding in the supramolecular architectures of Pb-NCS complexes with chelating thiosemicarbazide derivatives

Integration of Open Metal Sites in an Amino-Functionalized Sm(III)–Organic Framework toward Enhanced Third-Order Nonlinear Optical Property

Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide

Unprecedented trinuclear Ag(I) complex with 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine as an efficient catalyst for the aziridination of olefins

Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework

Supramolecular architecture constructed from the hemidirected lead(II) complex with N'-(4-hydroxybenzylidene)isonicotinohydrazide

Zinc(II) coordination compound with N′-(pyridin-2-ylmethylene)nicotinohydrazide: Synthesis, crystal structure, computational and cytotoxicity studies

A new spodium bond driven coordination polymer constructed from mercury() azide and 1,2-bis(pyridin-2-ylmethylene)hydrazine

Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins

Tetrel bonding stabilization of a new coordination polymer constructed from lead() azide and 1-(pyridin-2-yl)ethylidenepicolinohydrazide

On the importance of π-hole spodium bonding in tricoordinated Hg II complexes

A Highly Stable All‐Inorganic CsPbBr3 Perovskite Solar Cell

A lead( ii )– N ′-isonicotinoylpyrazine-2-carbohydrazonamide complex system as a converter of aerial carbon dioxide to carbonate under electrochemical conditions with the formation of a single-component white light-emitting phosphor

Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl2 and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone)

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