Aromaticity in alkali metal clusters: Role of the metalloligand and the size of the metal ion. - Snehadrinarayan Khatua; Debesh Ranjan Roy; Manish Bhattacharjee; Pratim Kumar Chattaraj (J. Comput. Methods Sci. Eng., 2007)

Bonding, aromaticity, and structure of trigonal dianion metal clusters. - Santanab Giri; Debesh Ranjan Roy; Soma Duley; Arindam Chakraborty; Ramakrishnan Parthasarathi; Munusamy Elango; Ramadoss Vijayaraj; Venkatesan Subramanian 001; Rafael Islas; Gabriel Merino; Pratim Kumar Chattaraj (J. Comput. Chem., 2010)

Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds: A Quantitative-Structure-Toxicity-Relationship (QSTR). - Ashutosh Kumar Gupta 002; Arindam Chakraborty; Santanab Giri; Venkatesan Subramanian 001; Pratim Kumar Chattaraj (Int. J. Chemoinformatics Chem. Eng., 2011)

A computational study on the hydrogen adsorption capacity of various lithium - Doped boron hydrides. - Sudip Pan; Santanab Giri; Pratim Kumar Chattaraj (J. Comput. Chem., 2012)

A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au). - Sudip Pan; Ashutosh Gupta; Ranajit Saha; Gabriel Merino; Pratim Kumar Chattaraj (J. Comput. Chem., 2015)

Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I). - Manas Ghara; Sudip Pan; Anand Kumar; Gabriel Merino; Pratim Kumar Chattaraj (J. Comput. Chem., 2016)

Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br). - Sudip Pan; Diego Moreno; Sreyan Ghosh; Pratim Kumar Chattaraj; Gabriel Merino (J. Comput. Chem., 2016)

Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand. - Debdutta Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2018)

Host-guest interactions between octa acid and cations/nucleobases. - Debdutta Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2018)

Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study. - Debdutta Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2018)

NeVAE: A Deep Generative Model for Molecular Graphs. - Bidisha Samanta; Abir De; Gourhari Jana; Pratim Kumar Chattaraj; Niloy Ganguly; Manuel Gomez Rodriguez (AAAI, 2019)

Encapsulation of Mg2 inside a C60 cage forms an electride. - Prasenjit Das 004; Ranajit Saha; Pratim Kumar Chattaraj (J. Comput. Chem., 2020)

Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study. - Gourhari Jana; Pratim Kumar Chattaraj (J. Comput. Chem., 2020)

NEVAE: A Deep Generative Model for Molecular Graphs. - Bidisha Samanta; Abir De; Gourhari Jana; Vicenç Gómez; Pratim Kumar Chattaraj; Niloy Ganguly; Manuel Gomez-Rodriguez (J. Mach. Learn. Res., 2020)

CSiGaAl2-/0 and CGeGaAl2-/0 having planar tetracoordinate carbon atoms in their global minimum energy structures. - Prasenjit Das 004; Pratim Kumar Chattaraj (J. Comput. Chem., 2022)

Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach. - Sukanta Mondal; Gourhari Jana; Hemant Kumar Srivastava; Garikapati Narahari Sastry; Pratim Kumar Chattaraj (J. Comput. Chem., 2023)

Electrophilicity index revisited. - Ranita Pal; Pratim Kumar Chattaraj (J. Comput. Chem., 2023)

CO2 reduction using aluminum hydride: Generation of in-situ frustrated Lewis pairs and small molecule activation therein. - Himangshu Mondal; Pratim Kumar Chattaraj (J. Comput. Chem., 2024)

Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study. - Bhrigu Chakraborty; Pratim Kumar Chattaraj (J. Comput. Chem., 2025)