Density Functional Theory Calculations- Molecular Structure and Non-Linear Optical Properties of Acetonitrile Molecule

Density Functional Theory Calculations- Molecular Structure and Non-Linear Optical Properties of Acetonitrile Molecule Vinayak Deshmukh1* Abstract Density Functional Theory (DFT) calculations have been employed to investigate the molecular structure and nonlinear optical (NLO) properties of the acetonitrile molecule. The study utilizes the B3LYP functional and 6-311++G(d,p) basis set to optimize molecular geometry and compute relevant […]

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Publication Details

Journal
International Journal of Science Architecture Technology and Environment
Published
2025-10-13
DOI
https://doi.org/10.63680/ijsate1025035.032
Primary Topic
Nonlinear Optical Materials Research
Type
article
Field-Weighted Citation Impact
0.00
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article

Density Functional Theory Calculations- Molecular Structure and Non-Linear Optical Properties of Acetonitrile Molecule

Vinayak Deshmukh
International Journal of Science Architecture Technology and Environment
Nonlinear Optical Materials Research
article

Density Functional Theory Calculations- Molecular Structure and Non-Linear Optical Properties of Acetonitrile Molecule

Vinayak Deshmukh
article en

Abstract

Density Functional Theory Calculations- Molecular Structure and Non-Linear Optical Properties of Acetonitrile Molecule Vinayak Deshmukh1* Abstract Density Functional Theory (DFT) calculations have been employed to investigate the molecular structure and nonlinear optical (NLO) properties of the acetonitrile molecule. The study utilizes the B3LYP functional and 6-311++G(d,p) basis set to optimize molecular geometry and compute relevant […]

International Journal of Science Architecture Technology and Environment
Openalex Percentile: Top 80%
Nonlinear Optical Materials Research
DOISourceOpenAlex
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Density Functional Theory Calculations- Molecular Structure and Non-Linear Optical Properties of Acetonitrile Molecule — Vinayak Deshmukh · International Journal of Science Architecture Technology and Environment (2025) | TGRS Research Map | TGRS