Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches

Authors: Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, Alejandro Pedro Ayala

Source: Heliyon, Vol 11, Iss 3, Pp e42104- (2025)

Subject Terms: Molecular docking, Benznidazole, Natural bond orbital, Reduced density gradient, PDOS, Vibrational spectra, Science (General), Q1-390, Social sciences (General), H1-99

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844025004840; https://doaj.org/toc/2405-8440

Access URL: https://doaj.org/article/01a37c6387544714a9edb99817560203

Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations

Authors: Neelam Agrawal, Ashok Singh Bahota, Areeba Khan, Rajni Chaudhary, Keshav Kumar Singh, Poonam Tandon

Source: ACS Omega, Vol 9, Iss 36, Pp 38186-38194 (2024)

Subject Terms: Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2470-1343

Access URL: https://doaj.org/article/94eda3173fdd4c19a29b240f1997385e

Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method

Authors: Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

Source: Bibechana, Vol 22, Iss 1 (2025)

Subject Terms: Cirsilineol, Vibrational spectra, Electrostatic potential, ADMET, van der Waals surface, UV-Vis spectra, Technology, Technology (General), T1-995, Science

File Description: electronic resource

Relation: https://nepjol.info/index.php/BIBECHANA/article/view/70126; https://doaj.org/toc/2091-0762; https://doaj.org/toc/2382-5340

Access URL: https://doaj.org/article/e52584aac7d44480bab6506eb8abe51b

Density Functional Theory Study of Cu6 Nanoclusters as a Phenylalanine Detector

Authors: Ashok Singh Bahota, Keshav Kumar Singh, Arti Yadav, Rajni Chaudhary, Neelam Agrawal, Poonam Tandon

Source: ACS Omega, Vol 9, Iss 1, Pp 276-282 (2023)

Subject Terms: Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2470-1343

Access URL: https://doaj.org/article/ec1fed9f617b4ff986a0fc42d87d6b33

Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods

Authors: Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Tarun Chaudhary, Bhawani Datt Joshi

Source: Chemical Physics Impact, Vol 8, Iss , Pp 100641- (2024)

Subject Terms: Cirsilineol, Natural bond orbital, Reduced density gradient, Global reactivity, QTAIM, Aldose reductase, Physics, QC1-999, Chemistry, QD1-999

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667022424001853; https://doaj.org/toc/2667-0224

Access URL: https://doaj.org/article/7866346dbb7044aba464721b24ca8357

Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical approaches

Authors: Priya Verma, Anubha Srivastava, Poonam Tandon, Manishkumar R. Shimpi

Source: Frontiers in Chemistry, Vol 11 (2023)

Subject Terms: nicotinamide, oxalic acid, NIC-OXA (form I) salt, characterization, spectroscopy, density functional theory, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2023.1203278/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/6aac0546fb2045a49c893e71f061b211

Experimental and Quantum Chemical Studies of Nicotinamide-Oxalic Acid Salt: Hydrogen Bonding, AIM and NBO Analysis

Authors: Priya Verma, Anubha Srivastava, Poonam Tandon, Manishkumar R. Shimpi

Source: Frontiers in Chemistry, Vol 10 (2022)

Subject Terms: nicotinamide–oxalic acid salt, spectroscopic signatures, hydrogen bonds, atoms in molecules, natural bond orbital, reactivity–property study, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2022.855132/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/ad71f0fccc594de396c1a223aaeb0c20

Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum Chemical Approach

Authors: Preeti Prajapati, Jaya Pandey, Poonam Tandon, Kirti Sinha, Manishkumar R. Shimpi

Source: Frontiers in Chemistry, Vol 10 (2022)

Subject Terms: hydrogen bonds, ezetimibe-L-proline, quantum chemical calculations, vibrational spectroscopy, pharmaceutical cocrystal, density functional theory calculations, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2022.848014/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/9541f4eab7224422b6c62aa033ffceb9

Physicochemical and Pharmacokinetic Analysis of Anacardic Acid Derivatives

Authors: Fahmina Zafar, Anjali Gupta, Karthick Thangavel, Kavita Khatana, Ali Alhaji Sani, Anujit Ghosal, Poonam Tandon, Nahid Nishat

Source: ACS Omega, Vol 5, Iss 11, Pp 6021-6030 (2020)

Subject Terms: Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2470-1343

Access URL: https://doaj.org/article/8aba9029b76d4add907165fc5a3fed1c

Molecular Structure, Spectral Investigations, Hydrogen Bonding Interactions and Reactivity-Property Relationship of Caffeine-Citric Acid Cocrystal by Experimental and DFT Approach

Authors: Priya Verma, Anubha Srivastava, Karnica Srivastava, Poonam Tandon, Manishkumar R. Shimpi

Source: Frontiers in Chemistry, Vol 9 (2021)

Subject Terms: caffeine-citric acid cocrystal, hydrogen bonding, structure, reactivity, property, characterization, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2021.708538/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/770df7772da74713ac00cc53e84a9243

Evaluation of non-covalent interactions of chlorambucil (monomer and dimer) and its interaction with biological targets: Vibrational frequency shift, electron density topological and automated docking analysis

Authors: T. Karthick, Poonam Tandon, Karnica Srivastava, Swapnil Singh

Source: Arabian Journal of Chemistry, Vol 11, Iss 5, Pp 591-608 (2018)

Subject Terms: Chemistry, QD1-999

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S187853521730206X; https://doaj.org/toc/1878-5352

Access URL: https://doaj.org/article/d06221b79a5244248db8064e8407165d

Structural and Reactivity Analyses of Nitrofurantoin–4-dimethylaminopyridine Salt Using Spectroscopic and Density Functional Theory Calculations

Authors: Eram Khan, Anuradha Shukla, Karnica Srivastava, Debraj Gangopadhyay, Khaled H. Assi, Poonam Tandon, Venu R. Vangala

Source: Crystals, Vol 9, Iss 8, p 413 (2019)

Subject Terms: Nitrofurantoin–4-dimethylaminopyridine (NF-DMAP) salt, DFT study, HOMO-LUMO, reactivity descriptors, hydrogen bonding, Crystallography, QD901-999

File Description: electronic resource

Relation: https://www.mdpi.com/2073-4352/9/8/413; https://doaj.org/toc/2073-4352

Access URL: https://doaj.org/article/d1396f9c91ba469cac15fcf9a2c7cd0a

Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods

Authors: Bhawani Datt Joshi, Poonam Tandon, Sudha Jain

Source: Bibechana, Vol 9 (2012)

Subject Terms: APTZ, ab initio, DFT, IR, Raman, MESP, Technology, Technology (General), T1-995, Science

File Description: electronic resource

Relation: https://nepjol.info/index.php/BIBECHANA/article/view/7151; https://doaj.org/toc/2091-0762; https://doaj.org/toc/2382-5340

Access URL: https://doaj.org/article/35d457f133ba4fe3addbda1d19ff43c0

Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations

Authors: Bhawani Datt Joshi, Poonam Tandon, Sudha Jain

Source: Bibechana, Vol 8 (2012)

Subject Terms: YHCl, vibrational spectroscopy, ESP, ab initio and DFT calculations, Technology, Technology (General), T1-995, Science

File Description: electronic resource

Relation: https://nepjol.info/index.php/BIBECHANA/article/view/4923; https://doaj.org/toc/2091-0762; https://doaj.org/toc/2382-5340

Access URL: https://doaj.org/article/0d0c7dc69531440eac91b2420d753d44

Vibrational dynamics of gamma form of nylon 6 (γNY6).

Authors: Sandeep Kumar Shukla, Naresh Kumar, Poonam Tandon, Vishwambhar Dayal Gupta

Source: Journal of Applied Polymer Science; Jun2010, Vol. 116 Issue 6, p3202-3211, 10p

Subject Terms: PHONONS, INFRARED spectra, RAMAN effect, MATRICES (Mathematics), DENSITY

A Comparative Ab Initioand DFT Study of Polyaniline Leucoemeraldine Base and Its Oligomers.

Authors: Abhishek Kumar Mishra¹, Poonam Tandon¹

Source: Journal of Physical Chemistry B. Nov2009, Vol. 113 Issue 44, p14629-14639. 11p.

Subject Terms: *COMPARATIVE studies, *DENSITY functionals, *ANILINE, *OLIGOMERS, *HARTREE-Fock approximation, *ELECTRONIC structure, *VIBRATIONAL spectra, *BAND gaps

Molecular Structure and Vibrational Spectroscopic Investigation of Secnidazole Using Density Functional Theory.

Authors: Soni Mishra, Deepika Chaturvedi, Poonam Tandon, V. P. Gupta, A. P. Ayala, S. B. Honorato, H. W. Siesler

Source: Journal of Physical Chemistry A; Jan2009, Vol. 113 Issue 1, p273-281, 9p

Electro-optical Parameters of Bond Polarizability Model for Aluminosilicates.

Authors: Konstantin S. Smirnov, Daniel Bougeard, Poonam Tandon

Source: Journal of Physical Chemistry A; Apr2006, Vol. 110 Issue 13, p4516-4523, 8p

Theoretical approach to study the formation of C2H4O2 isomers in interstellar medium through reaction between interstellar formaldehyde molecules.

Authors: Aftab Ahmad, Shivani, Alka Misra, Poonam Tandon

Source: Research in Astronomy & Astrophysics; Jan2020, Vol. 20 Issue 1, p1-1, 1p

Formation of E-cyanomethamine in a nitrile rich environment.

Authors: Shivani, Alka Misra, Poonam Tandon

Source: Research in Astronomy & Astrophysics; Jan2017, Vol. 17 Issue 1, p1-1, 1p