Pratim Kumar Chattaraj

Bio: Pratim Kumar Chattaraj is an academic researcher from Indian Institute of Technology Kharagpur. The author has contributed to research in topics: Density functional theory & Aromaticity. The author has an hindex of 58, co-authored 440 publications receiving 13868 citations. Previous affiliations of Pratim Kumar Chattaraj include Andrés Bello National University & University of Chile.

Philicity: A Unified Treatment of Chemical Reactivity and Selectivity

Abstract: A generalized concept of philicity is introduced through a resolution of identity, encompassing electrophilic, nucleophilic, and radial reactions. Locally, a particular molecular site may be more prone to electrophilic attack or another may be more prone to nucleophilic attack, but the overall philicity of the whole molecule remains conserved. Local philicity is by far the most powerful concept of reactivity and selectivity when compared to the global electrophilicity index, Fukui function, local softness, or global softness because it contains information about almost all of the known global and local descriptors of chemical reactivity and selectivity.

Chemical Reactivity Theory : A Density Functional View

Abstract: How I Came about Working on Conceptual DFT, RG Parr Chemical Reactivity Concepts in Density Functional Theory, JL Gazquez Quantum Chemistry of Bonding and Interactions, P Kolandaivel, P Venuvanalingam, and GN Sastry Concepts in Electron Density, BM Deb Atoms and Molecules: A Momentum Space Perspective, SR Gadre and P Balanarayan Time-Dependent Density Functional Theory of Many-Electron Systems, SK Ghosh Exchange-Correlation Potential of Kohn-Sham Theory A Physical Perspective, MK Harbola Time-Dependent Density Functional Theory from a Bohmian Perspective, AS Sanz, X Gimenez, JM Bofill, and S Miret-Artes Time-Independent Theories for a Single Excited State, A Nagy, M Levy, and P Ayers Spin-Polarized Density Functional Theory: Chemical Reactivity, R Vargas and M Galvan The Hardness of Closed Systems, RG Pearson Fukui Function and Local Softness as Reactivity Descriptors, AK Chandra and MT Nguyen Electrophilicity, S Liu Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions, S De and ED Jemmis Atoms in Molecules and Population Analysis, P Bultinck and P Popelier Molecular Quantum Similarity, P Bultinck, S Van Damme, and R Carbo-Dorca The Electrostatic Potential as a Guide to Molecular Interactive Behavior, P Politzer and JS Murray The Fukui Function, P Ayers, W Yang, and LJ Bartolotti The Shape Function, P Ayers and A Cedillo An Introduction to the Electron Localization Function, ELF, P Fuentealba, D Guerra, and A Savin The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process, A Toro-Labbe, S Gutierrez-Oliva, P Politzer, and JS Murray Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices, G Lendvay Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions, S Giri, DR Roy, and PK Chattaraj Reactivity and Polarisability Responses, P Senet External Field Effects and Chemical Reactivity, R Kar and S Pal Solvent Effects and Chemical Reactivity, V Subramanian Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions, P Geerlings Aromaticity and Chemical Reactivity, E Matito, J Poater, M Sola, and PVR Schleyer Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters, DY Zubarev, A P Sergeeva, and AI Boldyrev Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems, RF Nalewajski Predicting Chemical Reactivity and Bioactivity of Molecules from Structure, SC Basak, D Mills, R Natarajan, and BD Gute Chemical Reactivity: Industrial Application, A Chatterjee Electronic Structure of Confined Atoms, J Garza, R Vargas, and KD Sen Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions, F De Proft, and DJ Tozer

Electrophilicity-based charge transfer descriptor.

Abstract: In line with the charge transfer (ΔNmax = −μ/η) proposed by Parr et al (Parr, R G; Szentpaly, L V; Liu, S J Am Chem Soc 1999, 121, 1922), we propose an electrophilicity-based charge transfer (ECT) descriptor in this paper and validate it through the interaction between a series of chlorophenols and DNA bases Application of ECT can be extended to the interaction of any toxin with the biosystem

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Abstract: 抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

Conceptual density functional theory.

Abstract: I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

Density Functional Theory of Electronic Structure

Abstract: Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function Ψ(r1,r2,r3,...). Having been widely used for over 30 years by physicists working on the electronic structure of solids, surfaces, defects, etc., it has more recently also become popular with theoretical and computational chemists. The present article is directed at the chemical community. It aims to convey the basic concepts and breadth of applications: the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which DFT has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index.