Sachin D Yeole

Sachin D Yeole
Bhusawal Arts, Science and P.O.Nahata Commerce College, Bhusawal · Department of Chemistry

PhD

About

23
Publications
13,588
Reads
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471
Citations
Additional affiliations
December 2014 - December 2015
Purdue University
Position
  • PostDoc Position
August 2013 - November 2014
Savitribai Phule Pune University
Position
  • PostDoc Position
August 2010 - July 2013
Indian Institute of Technology Kanpur
Position
  • Research Associate

Publications

Publications (23)
Article
Full-text available
A new version of the DAMQT package specially developed for large systems is reported. The graphical part has been entirely redesigned, using new OpenGL libraries (versions 3.3 or higher) for 3D display. Several 2D plotters and 3D viewers can be launched now in the same session and more than one molecule can be loaded in the same 3D window. Algorith...
Article
This study aimed at determining the synthesis, DFT studies, and specific heat capacity (Cp) of azo dyes composed of derivatives of 2-aminothiazole and thymol.
Article
Complexes of xylopyranose with water molecules (n = 2 to 10) have been investigated by using Møller Plesset second order perturbation theory (MP) with aug-cc-pvdz as a basis set. Complete basis set limit for the xylopyranose-water clusters were calculate at MP2 level of theory. The change in vibrational frequency, free energy change and enthalpy ch...
Article
Hydrogen-bonded complexes between xylose and water, modelled by xylofuranose…H2O complexes were explored employing ab initio quantum chemical framework. The Møller–Plesset second-order perturbation theory (MP2) in conjugation with aug-cc-pVDZ basis set, is used for investigating the H-bonding interactions. The complete basis set limit interaction e...
Article
Full-text available
The structure, energetics and vibrational spectra of xylofuranose–(H2O)n where n = 2 to 10 cluster have been investigated by using Moller–Plesset second-order perturbation theory (MP) with aug-cc-pvdz as a basis set. Complete basis set limit for the xylofuranose–water clusters were calculate at MP2 level of theory. The incoming water molecule prefe...
Article
Aims To develop an efficient protocol, which involves an elegant exploration of the catalytic potential of both the room temperature and surfactant ionic liquids towards the synthesis of biologically important derivatives of 2-aminothiazole. Objective Specific heat capacity data as a function of temperature for the synthesized 2- aminothiazole der...
Article
In recent years, it has become a strategy, and important area of research, to incorporate heteroatom into polycyclic aromatic compounds. Especially B/N containing aromatic compounds have been the topic of interest over the years, because of the isoelectronic nature of B–N bond with C=C bond. The substitution of B–N in place of C=C brings many impor...
Article
A new version of the DAMQT package incorporating topological analysis of the molecular electron density and electrostatic potential is reported. Evaluation of electron density, electrostatic potential and their first and second derivatives within DAM partition–expansion is discussed, and the pertaining equations are reported. An efficient algorithm...
Article
Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O3. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determi...
Article
DAMQT-2.1.0 is a new version of DAMQT package which includes topographical analysis of molecular electron density (MED) and molecular electrostatic potential (MESP), such as mapping of critical points (CPs), creating molecular graphs, and atomic basins. Mapping of CPs is assisted with algorithmic determination of Euler characteristic in order to pr...
Article
Full-text available
Synthesis and characterization of potassium complex of 2-hydroxy-3-methyl-1,4-naphthoquinone (phthiocol), the vitamin K3 analog, has been carried out with FT-IR, UV-visible, 1H and 13C NMR, EPR, cyclic voltammetry and single crystal X-ray diffraction experiments combined with the density functional theory. It has been observed that naphthosemiquino...
Article
The electrostatic interaction between the positively and negatively charged species is responsible for binding of the constituents in ionic clusters. On the other hand, the weakly bonded molecular aggregates involve noncovalent interactions, originating from the interaction between induced or permanent dipoles. These may be dominated by the electro...
Article
Hydrolysis of phosphodiester bond in different substrates containing alkyl or aryl substituents, in the presence of β-cyclodextrin (β-CD) as a catalyst, has been investigated employing the density functional theory. It has been shown that the mechanism of β-CD catalyzed phosphodiester hydrolysis in modeled substrates viz. [p-nitrophenyl][(2,2) meth...
Article
Both experimental as well as theoretical investigations on weakly bonded small N2O clusters have been a subject of interest since the last decade. The current article presents high-level ab initio calculations for (N2O)n clusters for n = 4 to 6 employing second order Møller-Plesset (MP2) theory and coupled cluster singles and doubles with perturbat...
Article
High level ab initio investigations on molecular clusters are generally restricted to those of small size essentially due to the nonlinear scaling of corresponding computational cost. Molecular tailoring approach (MTA) is a fragmentation-based method, which offers an economical and efficient route for studying larger clusters. However, due to its a...
Article
An efficient and rapid algorithm for topography mapping of scalar fields, molecular electron density (MED) and molecular electrostatic potential (MESP) is presented. The highlight of the work is the use of fast function evaluation by Deformed-atoms-in-molecules (DAM) method. The DAM method provides very rapid as well as sufficiently accurate functi...
Article
New oxyacetamide modified dinucleoside 14 with 5’-(S) chirality, hydrophobic 5’-C-methoxyethyl group and 2’-O-methyl group was synthesized from D-glucose. The dinucleoside 14 showed helical structure based on the CD and NMR spectroscopy. The sugar puckering at the 5’-and 3’-end was found to be ‘S’ and ‘N’ type, respectively. These results were subs...
Article
Clusters of CO(2) are a subject of detailed experimental as well as theoretical investigations due to their interesting applications. In the present article, CO(2) clusters (n = 6 to 13) are studied at the MP2 level of theory. The clusters are grown using a cluster building algorithm developed by our group and the larger ones are optimized at the M...
Article
Full-text available
Acetylene clusters are prototypical of simple non-aromatic systems bonded through C–H…π interactions. The present work explores structures and properties of acetylene clusters (C2H2)n , n = 8 and 10, employing cluster-building algorithm and molecular tailoring approach (MTA). The former uses electrostatics guidelines for building (C2H2)8 and (C2H2)...
Article
The pioneering works due to Bader and co-workers have generated widespread interest in the study of the topography of molecular scalar fields, the first step of which is the identification and characterization of the corresponding critical points (CPs). The topography of a molecular system becomes successively richer in going from the bare nuclear...
Chapter
Divide-and-conquer (DC) type methods are being actively developed in order to break the bottleneck of high scaling order of ab initio calculations of large molecules. Molecular Tailoring Approach (MTA) is one of such early attempts, which scissors the parent molecular system into subsystems (fragments). The properties of these subsystems are stitch...
Article
Full-text available
Nano-sized clusters of various materials are recent experimental targets, since they exhibit size-dependent physico-chemical properties. A vast amount of literature is available on the study of molecular clusters but general methods for systematic evolution of their growth are rather scarce. The present work reports a molecular cluster building alg...
Article
Full-text available
For the accurate ab initio treatment of large molecular systems, linear scaling methods (LSMs) have been devised and successfully applied to covalently bonded systems as well as to those involving weak intra/intermolecular bonds. Very few attempts to apply LSM to highly conjugated molecules, especially to two-dimensional systems, have so far been r...

Questions

Questions (5)
Question
I am new to MD calculation. I want to simulate the a molecule (gas pahse) with water surface (waterbox).
Question
I have a molecule containing two atoms I want to calculate polarizability tensor for each atom in the molecule @ ccsd(T).
Question
I am using LANL2DZ calculations, but they are not working. Please suggest a better basis set.
Question
Please provide a reference which will tell the exact mathematical explanation of this.
Question
I have searched in chk file but it doesn't write there. if anybody knows it plz tell me?

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Projects

Project (1)
Project
To understand structure, bonding and reactivity of molecules employing critical points of electrostatic potential (ESP) and electron density (ED)