P. Chattaraj

P. Chattaraj, R. Dutta, Nilmoni Sarkar, 2019, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Structure, bonding, reactivity and aromaticity of some selected Zn-clusters

P. Chattaraj, A. Chakraborty, S. Giri, 2009 .

On the stability of noble gas bound 1-tris(pyrazolyl)borate beryllium and magnesium complexes

Ranajit Saha, P. Chattaraj, S. Pan, 2015 .

Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective.

P. Chattaraj, V. Subramanian, R. Vijayaraj, 2009, Journal of chemical theory and computation.

Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au).

Lili Zhao, Pratim K Chattaraj, Gourhari Jana, 2018, Physical chemistry chemical physics : PCCP.

HNgBeF3 (Ng = Ar-Rn): Superhalogen-supported noble gas insertion compounds

Ranajit Saha, P. Chattaraj, B. Mandal, 2018 .

A noble interaction: An assessment of noble gas binding ability of metal oxides (metal = Cu, Ag, Au)

Ranajit Saha, P. Chattaraj, S. Pan, 2016 .

A coupled‐cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

Ashutosh Gupta, Pratim Kumar Chattaraj, Gabriel Merino, 2015, J. Comput. Chem..

In quest of a superhalogen supported covalent bond involving a noble gas atom.

P. Chattaraj, Debdutta Chakraborty, 2015, The journal of physical chemistry. A.

Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels-Alder Reactions within ExBox+4 and CB[7].

P. Chattaraj, Debdutta Chakraborty, Ranjita Das, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift

R. Parthasarathi, U. Sarkar, P. Chattaraj, 2005 .

Group philicity and electrophilicity as possible descriptors for modeling ecotoxicity applied to chlorophenols.

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2006, Chemical research in toxicology.

Intermolecular reactivity through the generalized philicity concept

R. Parthasarathi, P. Chattaraj, M. Elango, 2004 .

A philicity based analysis of adsorption of small molecules in zeolites

Pratim K. Chattaraj, Marcelo Galván, P. Chattaraj, 2005 .

Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein

P. Chattaraj, Debdutta Chakraborty, 2016 .

Effect of basis sets on ab initio SCF calculations of molecular hardness

P. Chattaraj, S. Nath, A. B. Sannigrahi, 1994 .

Electron Affinity, Electronegativity, and Electrophilicity of Atoms and Ions†

P. Chattaraj, S. Duley, 2010 .

Update 1 of: Electrophilicity Index

Pratim K. Chattaraj, P. Chattaraj, D. R. Roy, 2007 .

ELECTRONEGATIVITY AND HARDNESS : A DENSITY FUNCTIONAL TREATMENT

P. Chattaraj, 1992 .

Conceptual density functional theory based electronic structure principles

Debdutta Chakraborty, Pratim Kumar Chattaraj, P. Chattaraj, 2021, Chemical science.

Scaling properties of information-theoretic quantities in density functional reactivity theory.

P. Ayers, Shubin Liu, P. Chattaraj, 2015, Physical chemistry chemical physics : PCCP.

Chemical Reactivity

Pratim K. Chattaraj, P. Chattaraj, 2005 .

Analyzing Toxicity Through Electrophilicity

R. Parthasarathi, U. Sarkar, P. Chattaraj, 2006, Molecular Diversity.

Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

Prasenjit Das, P. Chattaraj, 2021, Frontiers in Chemistry.

Low operating voltage organic field-effect transistors with gelatin as a moisture-induced ionic dielectric layer: the issues of high carrier mobility.

Arnab Ghosh, P. Chattaraj, A. Mandal, 2020, ACS applied materials & interfaces.

The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems.

P. Chattaraj, S. Pan, G. Merino, 2012, Physical chemistry chemical physics : PCCP.

A computational study on the hydrogen adsorption capacity of various lithium—Doped boron hydrides

Pratim Kumar Chattaraj, Santanab Giri, Sudip Pan, 2012, J. Comput. Chem..

Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system.

P. Chattaraj, Debdutta Chakraborty, S. Kar, 2015, Physical chemistry chemical physics : PCCP.

QUANTUM MANIFESTATION OF CLASSICAL CHAOS IN HENON-HEILES OSCILLATOR

P. Chattaraj, S. Sengupta, 1996 .

Density dynamics in some quantum systems

P. Chattaraj, Debdutta Chakraborty, Munmun Khatua, 2013 .

Quantum fluid dynamics of a classically chaotic oscillator

P. Chattaraj, S. Sengupta, 1993 .

Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom

R. Parr, A. Cedillo, P. Chattaraj, 1995 .

Formaldehyde decomposition through profiles of global reactivity indices

R. Parthasarathi, U. Sarkar, P. Chattaraj, 2005 .

Chemical information insights into the series of chloroanisoles – A theoretical approach

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2006 .

Viability of aromatic all-pnictogen anions.

P. Chattaraj, Surajit Nandi, Subhajit Mandal, 2016, Physical chemistry chemical physics : PCCP.

Chapter 13 Chemical reactivity dynamics in ground and excited electronic states

U. Sarkar, P. Chattaraj, 2007 .

Variation of the Electrophilicity Index along the Reaction Path.

P. Fuentealba, E. Chamorro, P. Chattaraj, 2003, The journal of physical chemistry. A.

QUANTUM FLUID DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PROCESSES

P. Chattaraj, S. Sengupta, A. Poddar, 1998 .

Hardness and bond index profiles of hydrogen-bonded complexes with single-minimum and double-minimum potentials

P. Chattaraj, S. Nath, A. B. Sannigrahi, 1994 .

Ab initio SCF study of maximum hardness and maximum molecular valency principles

P. Chattaraj, S. Nath, A. B. Sannigrahi, 1993 .

Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

Mihai V. Putz, Pratim K. Chattaraj, M. Putz, 2013 .

Local hardness: a critical account

P. Geerlings, P. Chattaraj, D. R. Roy, 2007 .

Density functional theory of chemical hardness

R. Parr, P. Chattaraj, 1993 .

Aspects of the Softness and Hardness Concepts of Density‐Functional Theory

R. Parr, P. Chattaraj, M. Harbola, 1991 .

Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions

P. Chattaraj, Debdutta Chakraborty, 2015 .

Electrophilicity index within a conceptual DFT framework

Pratim K. Chattaraj, Santanab Giri, P. Chattaraj, 2009 .

Density functional calculation of a characteristic atomic radius

P. Chattaraj, S. Nath, S. Bhattacharya, 1995 .

Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O).

Ranajit Saha, P. Chattaraj, S. Pan, 2015, The journal of physical chemistry. A.

Guest–host interaction in an aza crown analog

P. Chattaraj, Ranjita Das, 2014 .

Update 2 of: electrophilicity index.

P. Chattaraj, S. Giri, S. Duley, 2011, Chemical reviews.

CSinGe4-n2+ (n = 1-3): prospective systems containing planar tetracoordinate carbon (ptC).

Prasenjit Das, P. Chattaraj, M. Khatun, 2022, Physical chemistry chemical physics : PCCP.

Chemical reactivity theory : a density functional view

Pratim K. Chattaraj, P. Chattaraj, 2009 .

A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

Shubin Liu, P. Chattaraj, Chunying Rong, 2019, Theoretical Chemistry Accounts.

HSAB principle applied to the time evolution of chemical reactions.

P. Chattaraj, B. Maiti, 2003, Journal of the American Chemical Society.

Scrutiny of the HSAB principle in some representative acid-base reactions

P. Fuentealba, E. Chamorro, P. Chattaraj, 2001 .

Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: a computational study

P. Chattaraj, G. Jana, Ruchi Jha, 2022, Proceedings of the Indian National Science Academy.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

CSiGaAl2−/0 and CGeGaAl2−/0 having planar tetracoordinate carbon atoms in their global minimum energy structures

Prasenjit Das, P. Chattaraj, 2022, J. Comput. Chem..

In Silico Studies on Selected Neutral Molecules, CGa2Ge2, CAlGaGe2, and CSiGa2Ge Containing Planar Tetracoordinate Carbon

Prasenjit Das, P. Chattaraj, 2021, Atoms.

Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics

P. Chattaraj, Ranita Pal, A. Poddar, 2021, Frontiers in Chemistry.

Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization

S. Sural, P. Chattaraj, G. Jana, 2021, Theoretical Chemistry Accounts.

On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms

P. Chattaraj, Ranita Pal, 2023, Molecules.

H2 adsorption by noble gas insertion compounds: A computational study

P. Chattaraj, H. Mondal, G. Jana, 2021 .

Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au)

P. Chattaraj, G. Jana, Ranita Pal, 2019, Theoretical Chemistry Accounts.

A Complex Containing Four Magnesium Atoms and Two Mg-Mg Bonds Behaving as an Electride

Prasenjit Das, Ranajit Saha, P. Chattaraj, 2019, European Journal of Inorganic Chemistry.

Activation of Small Molecules (H2, CO2, N2O, CH4, and C6H6) by a Porphyrinoid-Based Dimagnesium(I) Complex, an Electride

Ranajit Saha, P. Chattaraj, 2018, ACS omega.

Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au).

P. Chattaraj, S. Pan, G. Jana, 2018, The journal of physical chemistry. A.

Tunneling and quantum localization in chaos‐driven symmetric triple well potential: An approach using quantum theory of motion

P. Chattaraj, S. Kar, 2017 .

Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart: FULL PAPER

P. Chattaraj, S. Kar, 2016 .

Fermi accelerator: A new insight from quantum theory of motion

R. Carbó-Dorca, P. Chattaraj, S. Kar, 2015 .

Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach

P. Chattaraj, B. Maiti, 2002 .

The quantum theory of motion and signatures of chaos in the quantum behaviour of a classically chaotic system

P. Chattaraj, S. Sengupta, 1996 .

Possible effects of fluxionality of a cavitand on its catalytic activity through confinement.

P. Chattaraj, Ranita Pal, 2021, Physical chemistry chemical physics : PCCP.

Conceptual density functional theory (DFT) approach to all-metal aromaticity and hydrogen storage

P. Chattaraj, A. Chakraborty, S. Pan, 2016 .

Chemical reactivity of the spherically confined atoms

U. Sarkar, P. Chattaraj, 2003 .

Bonding, Reactivity, and Dynamics in Confined Systems.

P. Chattaraj, Debdutta Chakraborty, 2019, The journal of physical chemistry. A.

Dirichlet boundary conditions and effect of confinement on chemical reactivity.

U. Sarkar, P. Chattaraj, S. Giri, 2009, The journal of physical chemistry. A.

Confinement of (HF)2 in Cn (n = 60, 70, 80, 90) cages

P. Chattaraj, S. Pan, Munmun Khatua, 2014 .

Effect of Spherical Confinement on Chemical Reactivity

U. Sarkar, P. Chattaraj, 2003 .

HARDNESS, CHEMICAL POTENTIAL, AND VALENCY PROFILES OF MOLECULES UNDER INTERNAL ROTATIONS

P. Chattaraj, S. Nath, A. B. Sannigrahi, 1994 .

Philicity based site activation model towards understanding the Markovnikov regioselectivity rule

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2007 .

A conceptual density functional study of structure, bonding, reactivity and the possibility of bond-stretch isomerism in some neutral sulfur clusters, S n (n=3–8)

P. Chattaraj, A. Chakraborty, S. Giri, 2010 .

Modeling Ecotoxicity as Applied to some Selected Aromatic Compounds: A Conceptual DFT Based Quantitative-Structure-Toxicity-Relationship (QSTR) Analysis

Venkatesan Subramanian, Pratim K. Chattaraj, Arindam Chakraborty, 2012 .

Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study

A. Toro‐Labbé, P. Fuentealba, P. Chattaraj, 1999 .

Appraisal of Chemical Bond Making, Bond Breaking, and Electron Transfer in Solution in the Light of the Principle of Maximum Hardness

R. Parr, A. Cedillo, P. Chattaraj, 1995 .

Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

Ranajit Saha, P. Chattaraj, S. Pan, 2016, Molecules.

Toxicity analysis of 33'44'5-pentachloro biphenyl through chemical reactivity and selectivity profiles

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2004 .

A (T–P) phase diagram for the adsorption/desorption of carbon dioxide and hydrogen in a Cu(II)-MOF

P. K. Bharadwaj, Dinesh De, Ranajit Saha, 2018, Polyhedron.

NeVAE: A Deep Generative Model for Molecular Graphs

Niloy Ganguly, Abir De, Bidisha Samanta, 2018, AAAI.

Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles.

Julio Caballero, Pratim K Chattaraj, Sudip Pan, 2015, Physical chemistry chemical physics : PCCP.

Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation

P. Chattaraj, G. Jana, Ranita Pal, 2023, Theoretical Chemistry Accounts.

Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube

Pratim K. Chattaraj, Debdutta Chakraborty, P. Chattaraj, 2015 .

Ab initio study on the stability of Ng(n)Be₂N₂, Ng(n)Be₃N₂ and NgBeSiN₂ clusters.

Pratim K Chattaraj, Gabriel Merino, José Luis Cabellos, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Confinement induced binding of noble gas atoms.

Pratim K Chattaraj, Sudip Pan, P. Chattaraj, 2014, The Journal of chemical physics.

Does Confinement Force Marriage between Two Unwilling Partners?: A Case Study of He2@BmNm (m=12, 16)

P. Chattaraj, S. Pan, Munmun Khatua, 2014, 1401.1900.

Structure and stability of (NG)nCN3Be3(+) clusters and comparison with (NG)BeY(0/+).

Venkatesan Subramanian, Pratim K Chattaraj, Gabriel Merino, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

C5Li7(+) and O2Li5(+) as noble-gas-trapping agents.

Pratim K Chattaraj, Gabriel Merino, Sudip Pan, 2013, Chemistry.

Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes

P. Chattaraj, Debdutta Chakraborty, 2016, Journal of Molecular Modeling.

Is It Possible to Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study.

Shubin Liu, P. Chattaraj, Chunying Rong, 2019, The journal of physical chemistry. A.

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory.

Shubin Liu, P. Chattaraj, Chunying Rong, 2017, Physical chemistry chemical physics : PCCP.

Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles

S. Kaya, P. Chattaraj, G. Serdaroğlu, 2021, Polyhedron.

Net electrophilicity.

P. Chattaraj, A. Chakraborty, S. Giri, 2009, The journal of physical chemistry. A.

Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters

Shamik Sural, Prachi Agrawal, Gourhari Jana, 2020, Theoretical Chemistry Accounts.

Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities

R. Parthasarathi, U. Sarkar, P. Chattaraj, 2006 .

Bond stretch isomerism in Be32- driven by the Renner-Teller effect.

Anirban Misra, P. Chattaraj, S. Mondal, 2019, Physical chemistry chemical physics : PCCP.

Hydrogen trapping potential of (HF)m (m = 1–8) and (H2O)n (n = 1–10) clusters

P. Chattaraj, S. Mondal, Manas Ghara, 2015 .

Three‐dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding, and potential application for Ne gas separation

D. L. Cooper, S. Radenković, P. Chattaraj, 2015 .

Movement of Ng2 molecules confined in a C60 cage: An ab initio molecular dynamics study

Pratim K. Chattaraj, Sudip Pan, P. Chattaraj, 2014 .

Noble gas encapsulation: clathrate hydrates and their HF doped analogues.

P. Chattaraj, S. Mondal, 2014, Physical chemistry chemical physics : PCCP.

Methane hydrates and their HF doped analogues

P. Chattaraj, S. Mondal, S. Giri, 2013 .

Possibility of Having HF-Doped Hydrogen Hydrates

P. Chattaraj, S. Mondal, S. Giri, 2013 .

QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient.

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2006, Bioorganic & medicinal chemistry.

A conceptual DFT approach towards analysing toxicity

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2005 .

Describing the chemical character of a magma

P. Chattaraj, J. Vigneresse, S. Duley, 2010 .

Atoms-in-molecules partitioning of a molecular density

R. Parr, A. Cedillo, P. Chattaraj, 2000 .

Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic properties

P. Chattaraj, Debdutta Chakraborty, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Metal (copper) segregation in magmas

P. Chattaraj, J. Vigneresse, L. Truche, 2014 .

Bonding, aromaticity, and structure of trigonal dianion metal clusters

Arindam Chakraborty, Venkatesan Subramanian, Pratim Kumar Chattaraj, 2009, J. Comput. Chem..

Bonding, aromaticity and reactivity patterns in some all-metal and non-metal clusters

P. Chattaraj, A. Chakraborty, S. Giri, 2009 .

Chemical reactivity descriptor based aromaticity indices applied to Al42− and Al44− systems

P. Chattaraj, M. Elango, V. Subramanian, 2006 .

Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity

S. Sural, P. Chattaraj, G. Jana, 2020 .

A Bohmian Trajectory Analysis of the Chaotic Motion in a Quantum Anharmonic Oscillator

P. Chattaraj, B. Maiti, 2003 .

Encapsulation of Mg2 inside a C60 cage forms an electride

Prasenjit Das, Ranajit Saha, Pratim K Chattaraj, 2020, J. Comput. Chem..

Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study

Debdutta Chakraborty, Pratim Kumar Chattaraj, P. Chattaraj, 2018, J. Comput. Chem..

Molecular reactivity in the ground and excited electronic states through density-dependent local and global reactivity parameters

P. Chattaraj, A. Poddar, 1999 .

Conceptual density functional theory: status, prospects, issues

Shubin Liu, Alejandro Toro-Labbé, Paul Geerlings, 2020, Theoretical Chemistry Accounts.

Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions.

P. Ayers, P. Chattaraj, J. Melin, 2007, Physical chemistry chemical physics : PCCP.

Conceptual DFT based electronic structure principles in a dynamical context

U. Sarkar, P. Chattaraj, 2021, Journal of the Indian Chemical Society.

Electronic Structure Principles and Atomic Shell Structure

P. Chattaraj, B. Maiti, 2001 .

Dynamical behavior of Borospherene: A Nanobubble

Pratim K. Chattaraj, Thomas Heine, Gabriel Merino, 2015, Scientific Reports.

The inorganic analogues of carbo-benzene

P. Chattaraj, S. Pan, M. Audiffred, 2014 .

B18(2-): a quasi-planar bowl member of the Wankel motor family.

Pratim K Chattaraj, Thomas Heine, Gabriel Merino, 2014, Chemical communications.

Fast “ES-Click” Reaction Involving Furfuryl and Triazolinedione Functionalities toward Designing a Healable Polymethacrylate

Gourhari Jana, Pratim K. Chattaraj, Prantik Mondal, 2020 .

Scattering from a model fractal lattice of dimension less than one

P. Chattaraj, Harjinder Singl, 1988 .

Quantum analogue of the Kolmogorov–Arnold–Moser transition in different quantum anharmonic oscillators

P. Chattaraj, B. Maiti, S. Sengupta, 2004 .

Role of Lithium Decoration on Hydrogen Storage Potential

Swastika Banerjee, P. Chattaraj, S. Pan, 2017 .

Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)

Prasenjit Das, P. Chattaraj, 2021, Structural Chemistry.

Bonding, reactivity and aromaticity in the light of the multicenter indices

P. Chattaraj, V. Subramanian, D. R. Roy, 2008 .

Conceptual density functional theory and aromaticity

P. Chattaraj, D. Roy, 2021 .

Local Temperature as a Chemical Reactivity Descriptor.

Shubin Liu, P. Chattaraj, Chunying Rong, 2021, The journal of physical chemistry letters.

In quest of strong Be-Ng bonds among the neutral Ng-Be complexes.

Pratim K Chattaraj, Gabriel Merino, José Luis Cabellos, 2014, The journal of physical chemistry. A.

Attractive Xe-Li interaction in Li-decorated clusters

Pratim K. Chattaraj, Gabriel Merino, Sudip Pan, 2013 .

Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study

P. Chattaraj, Debdutta Chakraborty, 2014, CP 2014.

Structure and stability of the sH binary hydrate cavity and host‐guest versus guest‐guest interactions therein: A DFT approach

H. K. Srivastava, P. Chattaraj, S. Mondal, 2023, J. Comput. Chem..

The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.

Paul Geerlings, Alejandro Toro-Labbé, Frank De Proft, 2012, Accounts of chemical research.

Chemical Reactivity and Excited-State Density Functional Theory

P. Chattaraj, A. Poddar, 1999 .

Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach

P. Chattaraj, A. Chakraborty, S. Giri, 2011, Journal of molecular modeling.

Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)

Sreyan Ghosh, Diego Moreno, Pratim Kumar Chattaraj, 2016, J. Comput. Chem..

Stability, reactivity, and aromaticity of compounds of a multivalent superatom.

P. Chattaraj, S. Giri, 2007, The journal of physical chemistry. A.

Hydrogen storage in clathrate hydrates.

P. Chattaraj, S. Mondal, S. Bandaru, 2010, The journal of physical chemistry. A.

Aromatic Clusters as Potential Hydrogen Storage Materials

P. Chattaraj, Ranita Pal, 2021, Frontiers in Energy Research.

A molecular dynamics study on sI hydrogen hydrate

P. Chattaraj, S. Mondal, S. Ghosh, 2013, Journal of Molecular Modeling.

Isomers of C12N12 as potential hydrogen storage materials and the effect of the electric field therein

K. Srinivasu, Swapan K. Ghosh, P. Chattaraj, 2013 .

Aromaticity and hydrogen storage capability of planar N64- and N42- rings

P. Chattaraj, N. Sathyamurthy, Rafael Islas, 2011 .

A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study

Anirban Misra, P. Chattaraj, S. Mondal, 2018 .

Unique bonding pattern and resulting bond stretch isomerism in Be32

Anirban Misra, P. Chattaraj, Subhajit Mandal, 2015 .

Aromatic Clusters and Hydrogen Storage

P. Chattaraj, S. Mondal, 2023, Energies.

Theoretical understanding of mechanochemical (ball-milling) synthesis of thioethers: a CDFT approach

P. Chattaraj, Ruchi Jha, H. Mondal, 2023, Journal of Mathematical Chemistry.

Effect of confinement and external mechanical force on the cleavage of the bond in a diatomic molecule

P. Chattaraj, Ruchi Jha, 2023, Molecular Physics.

A Cu(ii)-MOF capable of fixing CO2 from air and showing high capacity H2 and CO2 adsorption.

P. K. Bharadwaj, Dinesh De, Ranajit Saha, 2017, Chemical communications.

Filling the void: controlled donor-acceptor interaction facilitates the formation of an M-M single bond in the zero oxidation state of M (M = Zn, Cd, Hg).

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Dalton transactions.

Unprecedented Bonding Situation in Viable E2 (NHBMe )2 (E=Be, Mg; NHBMe =(HCNMe )2 B) Complexes: Neutral E2 Forms a Single E-E Covalent Bond.

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Angewandte Chemie.

Unprecedented Bonding Situation in Viable E2(NHBMe)2(E=Be, Mg; NHBMe=(HCNMe)2B) Complexes: Neutral E2Forms a Single E−E Covalent Bond

Ranajit Saha, P. Chattaraj, S. Pan, 2019, Angewandte Chemie.

Effect of electric field on the global and local reactivity indices

R. Parthasarathi, P. Chattaraj, V. Subramanian, 2003 .

Aromaticity in polyacene analogues of inorganic ring compounds.

P. Chattaraj, D. R. Roy, 2006, The journal of physical chemistry. A.

Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study

Pratim K Chattaraj, Gourhari Jana, P. Chattaraj, 2020, J. Comput. Chem..

A modified cusp condition for the single density equations of DFT and orbital-free DFT for atoms

P. Chattaraj, Ranita Pal, 2023, Journal of Mathematical Chemistry.

Chemical reactivity through structure‐stability landscape

P. Chattaraj, J. Vigneresse, Ranjita Das, 2014 .

Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment#

P. Chattaraj, J. Vigneresse, S. Duley, 2012, Journal of Chemical Sciences.

Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study

P. Chattaraj, J. Vigneresse, Ranjita Das, 2012, Theoretical Chemistry Accounts.

Quantum fluid density functional theory of chemical reactivity in a two-state ensemble

P. Chattaraj, S. Sengupta, A. Poddar, 2000 .

Chemical bonding and reactivity: a local thermodynamic viewpoint

P. Fuentealba, E. Chamorro, P. Chattaraj, 1999 .

Chemical reactivity from a conceptual density functional theory perspective

P. Chattaraj, Ranita Pal, 2021 .

Ground- and excited-states reactivity dynamics of hydrogen and helium atoms

P. Chattaraj, U. Sarkar, 2003 .

Chaotic Ionization of the Rydberg Hydrogen Atom Through Its Dynamic Reactivity Profiles

U. Sarkar, P. Chattaraj, D. R. Roy, 2003 .

Special Issue on Interplay of Structure and Dynamics in Reaction Pathways, Chemical Reactivity and Biological Systems BSi n Ge 4 2 n + ( n = 0 2 2): prospective systems containing planar tetracoordinate boron (ptB)

Prasenjit Das, P. Chattaraj, 2022 .

Molecular structure, reactivity, and toxicity of the complete series of chlorinated benzenes.

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2005, The journal of physical chemistry. A.

Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10)

Shamik Sural, Pratim K. Chattaraj, Arka Mitra, 2019, Front. Chem..

A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules

Shubin Liu, Meng Li, P. Chattaraj, 2021, Chemical Reactivity in Confined Systems.

Hydrogen Storage: An Overview with Current Insights Based on a Conceptual DFT Approach

P. Chattaraj, A. Chakraborty, S. Duley, 2012 .

Redox and Lewis acid–base activities through an electronegativity-hardness landscape diagram

P. Chattaraj, J. Vigneresse, Ranjita Das, 2013, Journal of Molecular Modeling.

Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index.

L. Domingo, P. Chattaraj, S. Duley, 2012, Organic & biomolecular chemistry.

A connection between softness and magnetizability

P. Chattaraj, D. R. Roy, S. Giri, 2007 .

Reactivity dynamics of confined atoms in the presence of an external magnetic field

U. Sarkar, P. Chattaraj, Munmun Khatua, 2014 .

Multiphilic descriptor for chemical reactivity and selectivity.

R. Parthasarathi, A. Toro‐Labbé, P. Chattaraj, 2007, The journal of physical chemistry. A.

Theoretical study on the complete series of chloroanilines.

R. Parthasarathi, P. Chattaraj, J. Padmanabhan, 2006, The journal of physical chemistry. A.

Careful scrutiny of the philicity concept.

R. Parthasarathi, U. Sarkar, P. Chattaraj, 2006, The journal of physical chemistry. A.

An electrophilicity based analysis of toxicity of aromatic compounds towards Tetrahymena pyriformis

R. Parthasarathi, P. Chattaraj, V. Subramanian, 2006 .

CHEMICAL HARDNESS AS A POSSIBLE DIAGNOSTIC OF THE CHAOTIC DYNAMICS OF RYDBERG ATOMS IN AN EXTERNAL FIELD

P. Chattaraj, S. Sengupta, 1999 .

How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene.

P. Chattaraj, S. Pan, F. Ortíz-Chi, 2016, Physical chemistry chemical physics : PCCP.

Stability of noble-gas-bound SiH₃⁺ clusters.

Pratim K Chattaraj, Gabriel Merino, Sudip Pan, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Global Optimization: A Soft Computing Perspective.

P. Chattaraj, Ranita Pal, Prasenjit Das, 2023, Journal of Physical Chemistry Letters.

Molecular Electrides: An In Silico Perspective.

Prasenjit Das, Ranajit Saha, P. Chattaraj, 2022, Chemphyschem : a European journal of chemical physics and physical chemistry.

Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs

P. Chattaraj, H. Mondal, S. Patra, 2022, Structural Chemistry.

Activation of Small Molecules and Hydrogenation of CO2 Catalyzed by Frustrated Lewis Pairs

P. Chattaraj, Ranita Pal, Manas Ghara, 2022, Catalysts.

Adsorption of Molecular Hydrogen on Lithium–Phosphorus Double-Helices

P. Chattaraj, S. Pan, G. Jana, 2018, The Journal of Physical Chemistry C.

Initial Hardness Response and Hardness Profiles in the Study of Woodward-Hoffmann Rules for Electrocyclizations.

P. Ayers, P. Geerlings, P. Chattaraj, 2008, Journal of chemical theory and computation.

Woodward−Hoffmann Rule in the Light of the Principles of Maximum Hardness and Minimum Polarizability: DFT and Ab Initio SCF Studies

P. Fuentealba, R. Contreras, P. Chattaraj, 2000 .

Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study

Shubin Liu, Meng Li, P. Chattaraj, 2020, Frontiers in Chemistry.

Fixation of nitrous oxide (N2O) by 1, 4, 2, 5‐diazadiborinine: A DFT study

P. Chattaraj, Manas Ghara, 2018 .

Chemical reactivity theory

P. Chattaraj, 2009 .

On the aromaticity of substituted benzene

P. Chattaraj, H. Mondal, S. Patra, 2023, Theoretical Chemistry Accounts.

Acidity of meta- and para-substituted aromatic acids: a conceptual DFT study

P. Chattaraj, S. Giri, K. Gupta, 2008 .

Frustrated Lewis Pairs: Bonding, Reactivity, and Applications.

P. Chattaraj, Ranita Pal, Manas Ghara, 2023, The journal of physical chemistry. A.

Quantum fluid density functional theory of helium atom in an intense laser field

P. Chattaraj, 1992 .

Improved hardness parameters for molecules

P. Chattaraj, P. Nandi, A. B. Sannigrahi, 1991, Proceedings / Indian Academy of Sciences.

A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective

P. Chattaraj, Debdutta Chakraborty, 2023, Theoretical Chemistry Accounts.

A tug-of-war between electronic excitation and confinement in a dynamical context.

U. Sarkar, P. Chattaraj, Munmun Khatua, 2012, Physical chemistry chemical physics : PCCP.

A computational study on hydrogenation of CO2, catalyzed by a bridged B/N frustrated Lewis pair

P. Chattaraj, Manas Ghara, 2019, Structural Chemistry.

Some novel molecular frameworks involving representative elements.

P. Chattaraj, A. Chakraborty, S. Mondal, 2012, Physical chemistry chemical physics : PCCP.

Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons

P. Chattaraj, B. Maiti, P. Chattaraj, 2003 .

A Cu(ii)-MOF capable of fixing CO2 from air and showing high capacity H2 and CO2 adsorption.

Dinesh De, Ranajit Saha, P. Chattaraj, 2017, Chemical communications.

Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

Adalbert Kerber, Reinhard Laue, Danail Bonchev, 2015 .

Binding of Small Gas Molecules by Metal-Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein.

P. Chattaraj, S. Pan, G. Jana, 2017, The journal of physical chemistry. A.

Synthesis and structure of 1-D Na6 cluster chain with short Na-Na distance: organic like aromaticity in inorganic metal cluster.

P. Chattaraj, D. R. Roy, Snehadrinarayan Khatua, 2006, Chemical communications.

Quantum-classical correspondence of a field induced KAM-type transition: A QTM approach

P. Chattaraj, S. Sengupta, S. Giri, 2008 .

Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au).

Edison Osorio, P. Chattaraj, S. Pan, 2018, Physical chemistry chemical physics : PCCP.

An In Silico QSAR Model Study Using Electrophilicity as a Possible Descriptor Against T. Brucei

P. Chattaraj, G. Jana, Ranita Pal, 2019, International Journal of Chemoinformatics and Chemical Engineering.

Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds: A Quantitative-Structure-Toxicity-Relationship (QSTR)

Arindam Chakraborty, Venkatesan Subramanian, Pratim Kumar Chattaraj, 2011, Int. J. Chemoinformatics Chem. Eng..