Anmol Kumar
University of Maryland, Baltimore
18 Papers
22 Citations
Anmol Kumar is an academic researcher from University of Maryland, Baltimore. The author has contributed to research in topics: Chemistry & Atoms in molecules. The author has an hindex of 9, co-authored 16 publications. Previous affiliations of Anmol Kumar include Indian Institute of Technology Kanpur & Indian Institutes of Technology.
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Papers
Lone pairs: an electrostatic viewpoint.
TL;DR: The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as π bonds).
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Molecular electrostatics for probing lone pair–π interactions
TL;DR: An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems and such interaction is found to be portrayed well with the Electrostatic Potential for Intermolecular Complexation (EPIC) model.
98
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules.
TL;DR: The FFParam package has been designed to facilitate the parametrization process and provides all the features required for generation and analysis of CHARMM and Drude FF parameters for small molecules.
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DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules.
Anmol Kumar,Sachin D. Yeole,Shridhar R. Gadre,Rafael López,Jaime Fernández Rico,Guillermo Ramírez,I. Ema,David Zorrilla +7 more
TL;DR: DAMQT‐2.1.0 is a new version of DAMQT package which includes topographical analysis of molecular electron density and molecular electrostatic potential, such as mapping of critical points, creating molecular graphs, and atomic basins, and MPI libraries have been implemented.
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Topology of molecular electron density and electrostatic potential with DAMQT
Rafael López,Jaime Fernández Rico,Guillermo Ramírez,I. Ema,David Zorrilla,Anmol Kumar,Sachin D. Yeole,Shridhar R. Gadre,Shridhar R. Gadre +8 more
TL;DR: A new version of the DAMQT package incorporating topological analysis of the molecular electron density and electrostatic potential is reported, and an efficient algorithm for the search of critical points, gradient paths, atomic basins and Hessian analysis is implemented using these equations.
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