Search Results - "Shridhar, R."

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity by Gadre, Shridhar R., Suresh, Cherumuttathu H., Mohan, Neetha

“…Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular…”
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Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters by Sahu, Nityananda, Gadre, Shridhar R

“…Conspectus Chemistry on the scale of molecular clusters may be dramatically different from that in the macroscopic bulk. Greater understanding of chemistry in…”
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Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy by Deshmukh, Milind M., Gadre, Shridhar R.

“…Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological processes. Theoretical methods can reliably estimate the intermolecular HB…”
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Branched‐Tail Lipid Nanoparticles Potently Deliver mRNA In Vivo due to Enhanced Ionization at Endosomal pH by Hajj, Khalid A., Ball, Rebecca L., Deluty, Sarah B., Singh, Shridhar R., Strelkova, Daria, Knapp, Christopher M., Whitehead, Kathryn A.

“…The potential of mRNA therapeutics will be realized only once safe and effective delivery systems are established. Unfortunately, delivery vehicle development…”
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Quantum Chemical Investigations on Molecular Clusters by Gadre, Shridhar R, Yeole, Sachin D, Sahu, Nityananda

“…A look at quantum chemical investigations on molecular clusters is presented. The generation of gas phase molecular clusters and the classification of…”
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Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8 by Ahirwar, Mini Bharati, Gadre, Shridhar R, Deshmukh, Milind M

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Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, W n , n = 3 to 8 by Ahirwar, Mini Bharati, Gadre, Shridhar R, Deshmukh, Milind M

“…No direct method for estimating the individual O–H···O hydrogen bond (H-bond) energies in water clusters (W n ) exists in the literature. In this work, we…”
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Molecular Tailoring Approach for the Direct Estimation of Individual Noncovalent Interaction Energies in Molecular Systems by Ahirwar, Mini Bharati, Gadre, Shridhar R., Deshmukh, Milind M.

“…The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The study of such interactions offers insights into various…”
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Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach by Sahu, Nityananda, Gadre, Shridhar R

“…The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach…”
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Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters by Khire, Subodh S., Nakajima, Takahito, Gadre, Shridhar R.

“…Constructing the Hessian matrix (HM) for large molecules demands huge computational resources. Here, we report a cluster-in-cluster (CIC) procedure for…”
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Electrostatics for probing lone pairs and their interactions by Bijina, Padinjare Veetil, Suresh, Cherumuttathu H., Gadre, Shridhar R.

“…The value of the molecular electrostatic potential minimum (Vmin) and its topographical features (position, as well as the eigenvalues and eigenvectors of the…”
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On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters by Ahirwar, Mini Bharati, Gadre, Shridhar R., Deshmukh, Milind M.

“…The variation in the hydrogen bond (HB) strength has considerable consequences on the physicochemical properties of molecular clusters. Such a variation mainly…”
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Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins by Sahu, Nityananda, Khire, Subodh S, Gadre, Shridhar R

“…Exploring the structures and spectral features of proteins with advanced quantum chemical methods is an uphill task. In this work, a fragment-based molecular…”
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Electrostatics-Assisted Building-Up Procedure for Capturing Energy Minima of Metal Clusters: Test Case of Agn Clusters by Ahuja, Prateek, Molayem, Mohammad, Gadre, Shridhar R

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Molecular electrostatics for probing lone pair-π interactions by Mohan, Neetha, Suresh, Cherumuttathu H, Kumar, Anmol, Gadre, Shridhar R

“…An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems…”
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Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach by Khire, Subodh S., Gadre, Shridhar R.

“…This work reports the development and testing of an automated algorithm for estimating the energies of weakly bound molecular clusters employing correlated…”
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Lone Pairs: An Electrostatic Viewpoint by Kumar, Anmol, Gadre, Shridhar R, Mohan, Neetha, Suresh, Cherumuttathu H

“…A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue…”
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Electrostatics-Assisted Building-Up Procedure for Capturing Energy Minima of Metal Clusters: Test Case of Ag n Clusters by Ahuja, Prateek, Molayem, Mohammad, Gadre, Shridhar R

“…Global geometry optimization of metal clusters is an important problem in nanophysics. The starting geometries of the clusters generated with empirical or…”
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Electrostatic Potential for Exploring Electron Delocalization in Infinitenes, Circulenes, and Nanobelts by Anjalikrishna, Puthannur K., Gadre, Shridhar R., Suresh, Cherumuttathu H.

“…The π-conjugation, aromaticity, and stability of the newly synthesized 12-infinitene and of other infinitenes comprising 8-, 10-, 14-, and 16-arene rings are…”
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Antiaromaticity–Aromaticity Interplay in Fused Benzenoid Systems Using Molecular Electrostatic Potential Topology by Anjalikrishna, Puthannur K, Gadre, Shridhar R, Suresh, Cherumuttathu H

“…The phenomenon of antiaromaticity–aromaticity interplay in aromatic–antiaromatic (A–aA)-fused systems is studied using molecular electrostatic potential (MESP)…”
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