Pradeep Kumar Pal
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View article: Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters
Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters Open
Gold nanoclusters have been found to catalyze chemically significant reactions like oxidation of greenhouse gases and selective oxidation of alcohols. Further incorporation of Cu atoms in Au alloys enhances their catalytic activity and sel…
View article: Theoretical Investigation of the Stabilities and Reactivities of AumCun${\rm Au}_m{\rm Cu}_n$ Metallic Clusters ( <i>m</i> + <i>n</i> = 13)
Theoretical Investigation of the Stabilities and Reactivities of AumCun${\rm Au}_m{\rm Cu}_n$ Metallic Clusters ( <i>m</i> + <i>n</i> = 13) Open
AuCu nanoclusters have widespread application in reactions like activation of , selective oxidation, and cross‐coupling reactions. In this study, we investigate the stepwise doping of copper atoms in a pure 13‐atom gold cluster, denoted as…
View article: Comparative study of the Catalytic Activity of Gold and Copper nanoclusters on Benzyl Alcohol oxidation to Benzaldehyde using Density Functional Theory
Comparative study of the Catalytic Activity of Gold and Copper nanoclusters on Benzyl Alcohol oxidation to Benzaldehyde using Density Functional Theory Open
Density functional theory comparison of the role of Au and Cu on the catalysis of aerobic oxidation of benzyl alcohol to benzaldehyde was performed. Four metal clusters were analyzed, namely pure Au13 and Cu13 and doped Au12 Cu and Cu12 Au…
View article: Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type AumCun (m+n=13)
Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type AumCun (m+n=13) Open
Pure and doped gold clusters have been of immense use in catalyzing reactions and assembling nano functional materials for various applications. In this work, we focus on stepwise doping of copper atoms in pure 13 atom gold clusters, there…
View article: Author Correction: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
Author Correction: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications Open
View article: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications Open
Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic featu…
View article: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications Open
Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic featu…
View article: CCDC 2162646: Experimental Crystal Structure Determination
CCDC 2162646: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122853: Experimental Crystal Structure Determination
CCDC 2122853: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179792: Experimental Crystal Structure Determination
CCDC 2179792: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122856: Experimental Crystal Structure Determination
CCDC 2122856: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2128781: Experimental Crystal Structure Determination
CCDC 2128781: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122848: Experimental Crystal Structure Determination
CCDC 2122848: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162644: Experimental Crystal Structure Determination
CCDC 2162644: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122849: Experimental Crystal Structure Determination
CCDC 2122849: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122854: Experimental Crystal Structure Determination
CCDC 2122854: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162649: Experimental Crystal Structure Determination
CCDC 2162649: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162648: Experimental Crystal Structure Determination
CCDC 2162648: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2179793: Experimental Crystal Structure Determination
CCDC 2179793: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122855: Experimental Crystal Structure Determination
CCDC 2122855: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162645: Experimental Crystal Structure Determination
CCDC 2162645: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162650: Experimental Crystal Structure Determination
CCDC 2162650: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2122850: Experimental Crystal Structure Determination
CCDC 2122850: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162643: Experimental Crystal Structure Determination
CCDC 2162643: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2162647: Experimental Crystal Structure Determination
CCDC 2162647: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Formulation and Evaluation of Extended Release Gastroretentive Tablets of Metroprolol Succinate
Formulation and Evaluation of Extended Release Gastroretentive Tablets of Metroprolol Succinate Open
This study aimed to produce a gastroretentive floating tablet of Metoprolol succinate and examine the effects of release retardant on in vitro drug release. Metoprolol succinate is a β1 selective antagonist used as an Anti-hypertensive, An…
View article: Carbodicarbenes and Striking Redox Transitions of their Conjugate Acids: Influence of NHC versus CAAC as Donor Substituents
Carbodicarbenes and Striking Redox Transitions of their Conjugate Acids: Influence of NHC versus CAAC as Donor Substituents Open
Herein, a new type of carbodicarbene (CDC) comprising two different classes of carbenes is reported; NHC and CAAC as donor substituents and compare the molecular structure and coordination to Au(I)Cl to those of NHC‐only and CAAC‐only anal…
View article: CCDC 2164580: Experimental Crystal Structure Determination
CCDC 2164580: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2164579: Experimental Crystal Structure Determination
CCDC 2164579: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications Open