Browsing by Author "Manohar Khatarkar"

Now showing 1 - 2 of 2

Molecular Modeling and Spectroscopic Investigation of Tyramine and Its Monohydrate Cluster: A DFT Approach
(John Wiley and Sons Inc, 2024) M. Kushal; Tarun Yadav; S. Chakroborty; A.K. Vishwkarma; F.P. Pandey; Amiya Ranjan Panda; Kiran Khatarkar; Manohar Khatarkar; Shubham Chaudhary
This study has performed molecular modeling, vibrational dynamics, and thermodynamics of tyramine neurotransmitter and its monohydrate cluster in gas phase. All theoretical calculations for tyramine and its monohydrate cluster are performed at DFT/B3LYP/6-31++G(d,p) level to optimize the electronic structures and calculation of vibrational frequencies. Most of the vibrational frequencies have been found in good agreement with the experimentally reported IR and Raman frequencies. However, some have been modified. The presence of water monomer decreased highest molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap of tyramine by 0.07 eV. Themodynamics calculations reveal that thermal energy and specific heats in both the tyramine and its monohydrate clusters are predominantly contributed by vibrational motions while entropy shows only 28% and 26% vibrational contribution in tyramine and its monohydrate cluster, respectively. © 2024 Wiley-VCH GmbH.
Significance of nanofertilizers in enhancing agricultural productivity: Current perspective
(Elsevier, 2024) Leena Shrivastava; Manohar Khatarkar; Sandeep Kumar Singh; Priya Yadav; Livleen Shukla; Manoj Kumar Solanki; Ajay Kumar
Currently to achieve food security, a large number of the population is dependent upon chemical fertilizers or chemical pesticides but the continuous and undistributed use of chemicals has not only affected the texture and productivity of soil and the nutritional quality of food native microflora but also affected the environment causing soil and water pollution. In addition, the pesticide residues present in the food or fruits adversely affect human health and cause toxicity. In this regard nowadays for efficient and precise use nanofertilizers have been preferred over chemical fertilizers to enhance agricultural productivity. Nanofertilizers, a novel class of agricultural inputs, have emerged as a promising tool to enhance agricultural productivity. Their small size and high surface area enable efficient nutrient delivery, leading to improved nutrient uptake by plants. This chapter provides a comprehensive overview of the current perspectives on the significance of nanofertilizers in agriculture. Moreover, it also discusses the various types of nanofertilizers, their synthesis methods, and their mechanisms of action. Furthermore, it highlights the benefits of using nanofertilizers, such as increased nutrient use efficiency, reduced environmental impact, and enhanced crop yields. © 2025 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.