The Computational Chemistry Group @ Central University of Gujarat (CCG@CUG) was established in 2012 under the nice shadow of Dr. Prakash Chandra Jha. The group has produced quality scholars who posses experience and expertise in line with the programmes offered. The group encircles experienced professors and juvenile researchers equipped with latest techniques and technologies to apprehend the aspirations of CCG@CUG in transforming research for sustainable tomorrow. The hallmark of the group is workaholic nature and egalitarian belief. We represent a research group that carries out theoretical based research of chemical, physical and biological systems.
Automatically updates about our publications can be found at the following websites:
PUBLICATIONS
2023
Glycerol based carbon sulfonic acid catalyzed synthesis, in silico studies and in vitro biological evaluation of isonicotinohydrazide derivatives as potent antimicrobial and anti-tubercular agents
Ayushi Sethiya, Deepkumar Joshi, Anu Manhas, Nusrat Sahiba, Dinesh K. Agarwal, Prakash C. Jha, Shikha Agarwal*
Heliyon 9 (2)
Thermodynamics and kinetics to develop an analytical method for sensing of aqueous Hg (II) using caffeic acid decorated AgNPs
R Painuli, S Raghav, PC Jha, M Athar, D Kumar
Inorganic and Nano-Metal Chemistry 53 (3), 239-256
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies
A Manhas, A Ghosh, Y Verma, T Das, PC Jha
Journal of Biomolecular Structure and Dynamics 41 (5), 2002-2015
A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme
P Solanki, N Rana, PC Jha, A Manhas
Biocell 47 (4), 2023
Synthetic Access to Bis (pyrazolyl) methanes using cost‐efficient Triethylammonium Hydrogen Sulfate Ionic Liquid: Evaluation of Antioxidant Activity via in silico and in vitro studies
P Teli, N Sahiba, A Manhas, PC Jha, P Meena, S Agarwal
ChemistrySelect 8 (15), e202204806
Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations
A Ghosh, S Mukherjee, PC Jha, A Manhas
Computers in Biology and Medicine 161, 107055, 2023
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by molecular dynamics simulations
M Parmar, R Thumar, B Patel, M Athar, PC Jha, D Patel
Structural Chemistry 34 (4), 1309-1326, 2023
Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and dynamics approach
A Ghosh, PC Jha, A Manhas
Journal of Biomolecular Structure and Dynamics, 1-14, 2023
Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach
N Rana, D Patel, M Parmar, N Mukherjee, PC Jha, A Manhas
Scientific Reports 13 (1), 18090, 2023
Ayushi Sethiya, Deepkumar Joshi, Anu Manhas, Nusrat Sahiba, Dinesh K. Agarwal, Prakash C. Jha, Shikha Agarwal*
Heliyon 9 (2)
Thermodynamics and kinetics to develop an analytical method for sensing of aqueous Hg (II) using caffeic acid decorated AgNPs
R Painuli, S Raghav, PC Jha, M Athar, D Kumar
Inorganic and Nano-Metal Chemistry 53 (3), 239-256
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies
A Manhas, A Ghosh, Y Verma, T Das, PC Jha
Journal of Biomolecular Structure and Dynamics 41 (5), 2002-2015
A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme
P Solanki, N Rana, PC Jha, A Manhas
Biocell 47 (4), 2023
Synthetic Access to Bis (pyrazolyl) methanes using cost‐efficient Triethylammonium Hydrogen Sulfate Ionic Liquid: Evaluation of Antioxidant Activity via in silico and in vitro studies
P Teli, N Sahiba, A Manhas, PC Jha, P Meena, S Agarwal
ChemistrySelect 8 (15), e202204806
Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations
A Ghosh, S Mukherjee, PC Jha, A Manhas
Computers in Biology and Medicine 161, 107055, 2023
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by molecular dynamics simulations
M Parmar, R Thumar, B Patel, M Athar, PC Jha, D Patel
Structural Chemistry 34 (4), 1309-1326, 2023
Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and dynamics approach
A Ghosh, PC Jha, A Manhas
Journal of Biomolecular Structure and Dynamics, 1-14, 2023
Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach
N Rana, D Patel, M Parmar, N Mukherjee, PC Jha, A Manhas
Scientific Reports 13 (1), 18090, 2023
2022
Computational studies to identify the common type‐I and type‐II inhibitors against the CDK8 enzyme
A Ghosh, A Manhas, PC Jha
Journal of Cellular Biochemistry 123 (3), 628-643, 2022
Pharmacophore Modeling Approach in Drug Discovery Against the Tropical Infectious Disease Malaria
A Manhas, S Kediya, PC Jha
Frontiers in Computational Chemistry: Volume 6 6, 132-192, 2022
Role of Ensemble Conformational Sampling Using Molecular Docking & Dynamics in Drug Discovery
P Dhaval, T Rajkishan, M Athar, P Jha
Frontiers in Computational Chemistry: Volume 6 6, 31-61, 2022
New Oxoquinoline‐Imidazole Based Fluorescence Signaling Switches for the Determination of Zn2+/F− (OFF‐ON), and Fe3+/Picric Acid (ON‐OFF): Applications …
BB Pavankumar, P Ranjan, PC Jha, A Sivaramakrishna
ChemistrySelect 7 (31), e202201875, 2022
Biscoumarin derivatives as potent anti-microbials: graphene oxide catalyzed eco-benign synthesis, biological evaluation and docking studies
J Soni, N Sahiba, A Sethiya, P Teli, DK Agarwal, A Manhas, PC Jha, ...
Polycyclic Aromatic Compounds 42 (6), 2970-2990, 2022
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches
A Sharma, J Vora, D Patel, S Sinha, PC Jha, N Shrivastava
Journal of Biomolecular Structure and Dynamics 40 (7), 3296-3311, 2022
Computational investigation of binding of chloroquinone and hydroxychloroquinone against PLPro of SARS-CoV-2
D Patel, M Athar, PC Jha
Journal of Biomolecular Structure and Dynamics 40 (7), 3071-3081, 2022
Mechanochemical approach for the selective synthesis of 1, 2-disubstituted benzimidazoles and their molecular docking studies
N Sahiba, DK Agarwal, A Manhas, A Sethiya, J Soni, PC Jha, S Agarwal
Polycyclic Aromatic Compounds 42 (4), 1201-1219, 2022
Quantitative structure-activity relationship study of skin sensitization of Michael acceptors based on quantum chemical descriptors
A Manhas, MY Lone, PC Jha
Materials Today: Proceedings,2022
Reckoning apigenin and kaempferol as a potential multi-targeted inhibitor of EGFR/HER2-MEK pathway of metastatic colorectal cancer identified using rigorous computational workflow
A Sharma, S Sinha, P Rathaur, J Vora, PC Jha, K Johar, RM Rawal, ...
Molecular Diversity, 1-20,2022
Thermodynamics and kinetics to develop an analytical method for sensing of aqueous Hg (II) using caffeic acid decorated AgNPs
R Painuli, S Raghav, PC Jha, M Athar, D Kumar
Inorganic and Nano-Metal Chemistry, 1-18, 2022
Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies
A Manhas, A Ghosh, Y Verma, T Das, PC Jha
Journal of Biomolecular Structure and Dynamics, 1-14, 2022
Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics …
A Manhas, S Kumar, PC Jha
Journal of Biomolecular Structure and Dynamics 40 (1), 31-43, 2022
Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism
S Kediya, A Manhas, PC Jha
Journal of Physical Organic Chemistry 35 (1), e4283, 2022
DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran
S Kediya, A Manhas, MY Lone, PC Jha
Journal of Molecular Graphics and Modelling 110, 108049, 2022
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations
M Parmar, R Thumar, B patel, M Athar, PC Jha
Structural Chemistry, 2022 - Springer
2021
Design, synthesis, antimicrobial evaluation, and molecular docking study of some 4-thiazolidinone derivatives containing pyridine and quinazoline moiety.
Desai, Nisheeth C., Krunalsinh A. Jadeja, Dharmpalsinh J. Jadeja, Vijay M. Khedkar, and Prakash C. Jha
Synthetic Communications, 2021
Green and highly efficient MCR strategy for the synthesis of pyrimidine analogs in water via C–C and C–N bond formation and docking studies.
Sethiya, Ayushi, Jay Soni, Anu Manhas, Prakash Chandra Jha, and Shikha Agarwal
Research on Chemical Intermediates, 2021
Calix [4] pyrrole stabilized PdNPs as an efficient heterogeneous catalyst for enhanced degradation of water-soluble carcinogenic Azo dyes
Kongor, Anita, Manthan Panchal, Mohd Athar, Manoj Vora, Bharat Makwana, P. C. Jha, and Vinod Jain
Catalysis Letters, 2021
A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule
Kediya Siddhi, Anu Manhas, Mohsin Y. Lone, and Prakash C. Jha
Journal of Molecular Structure, 2021
Designing and synthesis of phosphine derivatives of Ru3 (CO) 12–Studies on catalytic isomerization of 1-alkenes
Pandya, C., Panicker, R.R., Senjaliya, P., Hareendran, M.H., Anju, P.V., Sarkar, S., Bhat, H., Jha, P.C., Rao, K.P., Smith, G.S. and Sivaramakrishna, A
Inorganica Chimica Acta, 2021
Exploring Ruthenium‐Based Organometallic Inhibitors against Plasmodium falciparum Calcium Dependent Kinase 2 (PfCDPK2): A Combined Ensemble Docking, QM/MM and Molecular Dynamics Study
Patel, Dhaval, Mohd Athar, and Prakash C. Jha
Chemistry Select, 2021
Facile Reduction of Phosphine Oxides by O-Silylated Hydrazide Supported Hydrosilanes
Janardan, Sannapaneni, A. S. Anand, Pothini Suman, Mohsin Y. Lone, Prakash C. Jha, C. V. S. Rao, and Akella Sivaramakrishna
Silicon, 2021
Desai, Nisheeth C., Krunalsinh A. Jadeja, Dharmpalsinh J. Jadeja, Vijay M. Khedkar, and Prakash C. Jha
Synthetic Communications, 2021
Green and highly efficient MCR strategy for the synthesis of pyrimidine analogs in water via C–C and C–N bond formation and docking studies.
Sethiya, Ayushi, Jay Soni, Anu Manhas, Prakash Chandra Jha, and Shikha Agarwal
Research on Chemical Intermediates, 2021
Calix [4] pyrrole stabilized PdNPs as an efficient heterogeneous catalyst for enhanced degradation of water-soluble carcinogenic Azo dyes
Kongor, Anita, Manthan Panchal, Mohd Athar, Manoj Vora, Bharat Makwana, P. C. Jha, and Vinod Jain
Catalysis Letters, 2021
A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule
Kediya Siddhi, Anu Manhas, Mohsin Y. Lone, and Prakash C. Jha
Journal of Molecular Structure, 2021
Designing and synthesis of phosphine derivatives of Ru3 (CO) 12–Studies on catalytic isomerization of 1-alkenes
Pandya, C., Panicker, R.R., Senjaliya, P., Hareendran, M.H., Anju, P.V., Sarkar, S., Bhat, H., Jha, P.C., Rao, K.P., Smith, G.S. and Sivaramakrishna, A
Inorganica Chimica Acta, 2021
Exploring Ruthenium‐Based Organometallic Inhibitors against Plasmodium falciparum Calcium Dependent Kinase 2 (PfCDPK2): A Combined Ensemble Docking, QM/MM and Molecular Dynamics Study
Patel, Dhaval, Mohd Athar, and Prakash C. Jha
Chemistry Select, 2021
Facile Reduction of Phosphine Oxides by O-Silylated Hydrazide Supported Hydrosilanes
Janardan, Sannapaneni, A. S. Anand, Pothini Suman, Mohsin Y. Lone, Prakash C. Jha, C. V. S. Rao, and Akella Sivaramakrishna
Silicon, 2021
2020
Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations
Anu Manhas, Sujeet Kumar & Prakash C. Jha,
Journal of Biomolecular Structure and Dynamics, 2020.
Facile Reduction of Phosphine Oxides by O-Silylated Hydrazide Supported Hydrosilanes, Sannapaneni Janardan
A. S. Vijai Anand, Pothini Suman, Mohsin Y. Lone, Prakash C. Jha, C. V. S. Brahmmananda Rao & Akella Sivaramakrishna
Silicon, 2020.
Calix[4]pyrrole Stabilized PdNPs as an Efficient Heterogeneous Catalyst for Enhanced Degradation of Water-Soluble Carcinogenic Azo Dyes
Kongor, A., Panchal, M., Athar, M., (...), Jha, P.C., Jain, V.
Catalysis letters, 2020.
Colorimetric and electrochemical sensing of As(III) using calix[4]pyrrole capped gold nanoparticles and evaluation of its cytotoxic activity
Kongor, A., Panchal, M., Athar, M., (...), Rawal, R., Jain, V.
Journal of Inclusion Phenomena and Macrocyclic Chemistry 2020
Carbon-SO3H: An efficient catalyst for the synthesis of biscoumarin under ambient reaction conditions and their in silico studies
Sethiya, A., Teli, P., Manhas, A., (...), Jha, P., Agarwal,
S.Synthetic communications, 2020.
New Hydrazide based Tricyclic Pentacoordinate Siliconium Ions –A Facile Route to the Synthesis of Spherical Shaped Sr5(PO4)2SiO4
Suman, P., Bhat, H.R., Janardan, S., Jha, P.C., Sivaramakrishna
A Journal of Applied organometallic chemistry 2020.
Click chemistry‐inspired design, synthesis, and molecular docking studies of biscoumarin derivatives using carbon‐based acid catalyst
Dinesh K. Agarwal Ayushi Sethiya Pankaj Teli Anu Manhas Jay Soni Nusrat Sahiba Prakash C. Jha Shikha Agarwal Pradeep K. Goyal
Journal of Heterocyclic Chemistry,2020
New simple molecular fluorescent probes for rapid and highly selective sensing of hydrazine by aggregate-induced emission B. B. Pavankumar, Prabodh Ranjan, Prakash C. Jha and Akella Sivaramakrishna
Analyst, 2020,145, 4615-4626
Mechanochemical Approach for the Selective Synthesis of 1,2-Disubstituted Benzimidazoles and Their Molecular Docking Studies
Sahiba, N., Agarwal, D.K., Manhas, A., (...), Jha, P.C., Agarwal, S.
Polycyclic Aromatic Compounds,2020 https://doi.org/10.1080/10406638.2020.1768565
Studies on stability and structural aspects of hydrazide-based hypercoordinate silicon(IV) complexes
Suman, P., Lone, M.Y., Janardan, S., Jha, P. C.,Sivaramakrishna, A., Clayton, H.S.
Journal of Coordination Chemistry, 2020, 73(6),917: https://doi.org/10.1080/00958972.2020.1753714
Structural motifs of oxacalix[4]arene for molecular recognition of nitroaromatic explosives: Experimental and computational investigations of host-guest complex
Panchal, M., Kongor, A., Athar, M., (...), Jha, P.C., Jain, V.K.
J. Mol. Liq., 2020, 306: 112809. https://doi.org/10.1016/j.molliq.2020.112809
Binding Insight of Anti-HIV Phytocompounds with Prime Targets of HIV: A Molecular Dynamics Simulation Analysis
Vora J, Athar M, Sinha S, Jha PC, Shrivastava N.
Curr HIV Res. 2020;18(2):132-141. doi: 10.2174/1570162X18666200129112509.
DFT/TD‐DFT Based Study to Decipher the Proton Transfer Process in Anion Sensing Mechanism of NTS Molecule
Siddhi Kediya, Dr. Anu Manhas, Dr. Prakash C. Jha,
ChemistrySelect, 5(18), 5437- 5450
Exploring Ruthenium-based organometallic inhibitors against Plasmodium Calcium Dependent Kinase 2 (PfCDPK2): a combined ensemble docking, QM paramterization and molecular dynamics study
D Patel, M Athar, PC Jha
bioRxiv, 2020
Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds
J Vora, S Patel, M Athar, S Sinha, MT Chhabria, PC Jha, N Shrivastava
Journal of Biomolecular Structure and Dynamics 38 (6), 1726-1740
Anu Manhas, Sujeet Kumar & Prakash C. Jha,
Journal of Biomolecular Structure and Dynamics, 2020.
Facile Reduction of Phosphine Oxides by O-Silylated Hydrazide Supported Hydrosilanes, Sannapaneni Janardan
A. S. Vijai Anand, Pothini Suman, Mohsin Y. Lone, Prakash C. Jha, C. V. S. Brahmmananda Rao & Akella Sivaramakrishna
Silicon, 2020.
Calix[4]pyrrole Stabilized PdNPs as an Efficient Heterogeneous Catalyst for Enhanced Degradation of Water-Soluble Carcinogenic Azo Dyes
Kongor, A., Panchal, M., Athar, M., (...), Jha, P.C., Jain, V.
Catalysis letters, 2020.
Colorimetric and electrochemical sensing of As(III) using calix[4]pyrrole capped gold nanoparticles and evaluation of its cytotoxic activity
Kongor, A., Panchal, M., Athar, M., (...), Rawal, R., Jain, V.
Journal of Inclusion Phenomena and Macrocyclic Chemistry 2020
Carbon-SO3H: An efficient catalyst for the synthesis of biscoumarin under ambient reaction conditions and their in silico studies
Sethiya, A., Teli, P., Manhas, A., (...), Jha, P., Agarwal,
S.Synthetic communications, 2020.
New Hydrazide based Tricyclic Pentacoordinate Siliconium Ions –A Facile Route to the Synthesis of Spherical Shaped Sr5(PO4)2SiO4
Suman, P., Bhat, H.R., Janardan, S., Jha, P.C., Sivaramakrishna
A Journal of Applied organometallic chemistry 2020.
Click chemistry‐inspired design, synthesis, and molecular docking studies of biscoumarin derivatives using carbon‐based acid catalyst
Dinesh K. Agarwal Ayushi Sethiya Pankaj Teli Anu Manhas Jay Soni Nusrat Sahiba Prakash C. Jha Shikha Agarwal Pradeep K. Goyal
Journal of Heterocyclic Chemistry,2020
New simple molecular fluorescent probes for rapid and highly selective sensing of hydrazine by aggregate-induced emission B. B. Pavankumar, Prabodh Ranjan, Prakash C. Jha and Akella Sivaramakrishna
Analyst, 2020,145, 4615-4626
Mechanochemical Approach for the Selective Synthesis of 1,2-Disubstituted Benzimidazoles and Their Molecular Docking Studies
Sahiba, N., Agarwal, D.K., Manhas, A., (...), Jha, P.C., Agarwal, S.
Polycyclic Aromatic Compounds,2020 https://doi.org/10.1080/10406638.2020.1768565
Studies on stability and structural aspects of hydrazide-based hypercoordinate silicon(IV) complexes
Suman, P., Lone, M.Y., Janardan, S., Jha, P. C.,Sivaramakrishna, A., Clayton, H.S.
Journal of Coordination Chemistry, 2020, 73(6),917: https://doi.org/10.1080/00958972.2020.1753714
Structural motifs of oxacalix[4]arene for molecular recognition of nitroaromatic explosives: Experimental and computational investigations of host-guest complex
Panchal, M., Kongor, A., Athar, M., (...), Jha, P.C., Jain, V.K.
J. Mol. Liq., 2020, 306: 112809. https://doi.org/10.1016/j.molliq.2020.112809
Binding Insight of Anti-HIV Phytocompounds with Prime Targets of HIV: A Molecular Dynamics Simulation Analysis
Vora J, Athar M, Sinha S, Jha PC, Shrivastava N.
Curr HIV Res. 2020;18(2):132-141. doi: 10.2174/1570162X18666200129112509.
DFT/TD‐DFT Based Study to Decipher the Proton Transfer Process in Anion Sensing Mechanism of NTS Molecule
Siddhi Kediya, Dr. Anu Manhas, Dr. Prakash C. Jha,
ChemistrySelect, 5(18), 5437- 5450
Exploring Ruthenium-based organometallic inhibitors against Plasmodium Calcium Dependent Kinase 2 (PfCDPK2): a combined ensemble docking, QM paramterization and molecular dynamics study
D Patel, M Athar, PC Jha
bioRxiv, 2020
Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds
J Vora, S Patel, M Athar, S Sinha, MT Chhabria, PC Jha, N Shrivastava
Journal of Biomolecular Structure and Dynamics 38 (6), 1726-1740
2019
Facile construction of calix [4] pyrrole-templated gold nanoparticles: computational insights and application for efficient reduction of 4-nitrophenol
A Kongor, M Panchal, M Athar, K Bhatt, PC Jha, V Jain
Gold Bulletin 52 (3-4), 125-133
Structure-based identification of novel sirtuin inhibitors against triple negative breast cancer: An in silico and in vitro study
S Sinha, S Patel, M Athar, J Vora, MT Chhabria, PC Jha, N Shrivastava
International journal of biological macromolecules, 140(1), 454-468.
Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives
rupti S Chitre, Shital M Patil, Anagha G Sujalegaonkar, Kalyani D Asgaonkar, Vijay M Khedkar, Dinesh R Garud, Prakash C Jha, Sharddha Y Gaikwad, Smita S Kulkarni, Amit Choudhari, Dhiman Sarkar
Current computer-aided drug design 15 (5), 433-444.
A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme
A Manhas, S Dubey, PC Jha
Journal of Biomolecular Structure and Dynamics, 1-18, https://doi.org/10.1002/jcb.28714
In search of the representative pharmacophore hypotheses of the enzymatic proteome ofPlasmodium falciparum: a multicomplex-based approach
A Manhas, MY Lone, PC Jha
Molecular diversity, 23 (2), 453-470.
Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds
J Vora, S Patel, M Athar, S Sinha, MT Chhabria, PC Jha, N Shrivastava
Journal of Biomolecular Structure and Dynamics, 1-15 https://doi.org/10.1080/07391102.2019.1615002
Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies
A Manhas, D Patel, MY Lone, PC Jha
Journal of cellular biochemistry 120, 14531-14543.
Synthesis and photophysical studies on 2‑styryl phenanthro [9, 10‑d] oxazole derivatives
C Sravani, MY Lone, PC Jha, KI Sathiyanarayanan, A Sivaramakrishna
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 210, 171-180.
Assessing the antimalarial potentials of phytochemicals: Virtual screening, molecular dynamics and in-vitro investigations
SK Patel, M Athar, PC Jha, VM Khedkar, Y Jasrai, HA Pandya, L George, ...
Letters in Drug Design & Discovery 16 (3), 291-300.
Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors
A Manhas, MY Lone, PC Jha
Journal of Biomolecular Structure and Dynamics 1-19, https://doi.org/10.1080/07391102.2018.1540362
DFT study of guest-responsive cooperative effects: Inclusion complexation of alcohols with calix [4] pyrrole
M Athar, PC Jha
Monatshefte für Chemie-Chemical Monthly 150 (7), 1205–1214.
A Kongor, M Panchal, M Athar, K Bhatt, PC Jha, V Jain
Gold Bulletin 52 (3-4), 125-133
Structure-based identification of novel sirtuin inhibitors against triple negative breast cancer: An in silico and in vitro study
S Sinha, S Patel, M Athar, J Vora, MT Chhabria, PC Jha, N Shrivastava
International journal of biological macromolecules, 140(1), 454-468.
Non Nucleoside Reverse Transcriptase Inhibitors, Molecular Docking Studies and Antitubercular Activity of Thiazolidin-4-one Derivatives
rupti S Chitre, Shital M Patil, Anagha G Sujalegaonkar, Kalyani D Asgaonkar, Vijay M Khedkar, Dinesh R Garud, Prakash C Jha, Sharddha Y Gaikwad, Smita S Kulkarni, Amit Choudhari, Dhiman Sarkar
Current computer-aided drug design 15 (5), 433-444.
A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme
A Manhas, S Dubey, PC Jha
Journal of Biomolecular Structure and Dynamics, 1-18, https://doi.org/10.1002/jcb.28714
In search of the representative pharmacophore hypotheses of the enzymatic proteome ofPlasmodium falciparum: a multicomplex-based approach
A Manhas, MY Lone, PC Jha
Molecular diversity, 23 (2), 453-470.
Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds
J Vora, S Patel, M Athar, S Sinha, MT Chhabria, PC Jha, N Shrivastava
Journal of Biomolecular Structure and Dynamics, 1-15 https://doi.org/10.1080/07391102.2019.1615002
Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies
A Manhas, D Patel, MY Lone, PC Jha
Journal of cellular biochemistry 120, 14531-14543.
Synthesis and photophysical studies on 2‑styryl phenanthro [9, 10‑d] oxazole derivatives
C Sravani, MY Lone, PC Jha, KI Sathiyanarayanan, A Sivaramakrishna
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 210, 171-180.
Assessing the antimalarial potentials of phytochemicals: Virtual screening, molecular dynamics and in-vitro investigations
SK Patel, M Athar, PC Jha, VM Khedkar, Y Jasrai, HA Pandya, L George, ...
Letters in Drug Design & Discovery 16 (3), 291-300.
Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors
A Manhas, MY Lone, PC Jha
Journal of Biomolecular Structure and Dynamics 1-19, https://doi.org/10.1080/07391102.2018.1540362
DFT study of guest-responsive cooperative effects: Inclusion complexation of alcohols with calix [4] pyrrole
M Athar, PC Jha
Monatshefte für Chemie-Chemical Monthly 150 (7), 1205–1214.
2018
Conformational equilibrium study of calix [4] tetrolarenes using Density Functional Theory (DFT) and Molecular Dynamics simulations
M Athar, S Das, PC Jha, AM Jha
Supramolecular Chemistry 30 (12), 982-993.
Non nucleoside reverse transcriptase inhibitors, molecular docking studies and antitubercular activity of thiazolidin-4-one derivatives.
TS Chitre, SM Patil, AG Sujalegaonkar, KD Asgaonkar, VM Khedkar, DR Garud, PC Jha, SY Gaikwad, SS Kulkarni, A Choudhari, D Sarkar
Current computer-aided drug design, https://10.2174/1573409915666181221102903
Selective fluorescence sensing of Cu (II) ions using calix [4] pyrrole fabricated Ag nanoparticles: A spectroscopic and computational approach
Anita Kongor, Manthan Panchal, Mohd Athar, Prakash C Jha, Devendrasinh Jhala, Gaurang Sindhav, Naumita Shah, Vinod K Jain
Journal of Molecular Liquids 269, 467-475.
Deciphering the anthelmintic activity of benzimidazolium salts by experimental and in-silico studies
P Ranjan, M Athar, K Vijayakrishna, LK Meena, R Vasita, PC Jha
Journal of Molecular Liquids 268, 156-168.
Identification of PfENR inhibitors: A hybrid structure‐based approach in conjunction with molecular dynamics simulations
A Manhas, A Patel, MY Lone, PK Jha, PC Jha
Journal of cellular biochemistry 119 (10), 8490-8500.
Synthesis and modeling of calix [4] pyrrole wrapped Au nanoprobe for specific detection of Pb (II): Antioxidant and radical scavenging efficiencies
A Kongor, M Panchal, M Athar, B Makwana, G Sindhav, PC Jha, V Jain
Journal of Photochemistry and Photobiology A: Chemistry 364, 801-810.
A DFT study of inclusion complexes of substituted calix [n] arenes with dasatinib and lapatinib
M Athar, P Ranjan, PC Jha
Journal of Molecular Graphics and Modelling 84, 160-165.
Identification of InhA inhibitors: A combination of virtual screening, molecular dynamics simulations and quantum chemical studies
MY Lone, A Manhas, M Athar, PC Jha
Journal of Biomolecular Structure and Dynamics 36 (11), 2951-2965.
Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling
P Ranjan, M Athar, PC Jha, KV Krishna
Molecular diversity 22 (3), 669-683.
Appraisal of 1‐Butylimidazole‐Derived Ionic Liquids as Anthelmintic Agents: An Experimental and In Silico Approach
P Ranjan, M Athar, H Rather, K Vijayakrishna, R Vasita, PC Jha
ChemistrySelect 3 (26), 7518-7526.
Heterogeneous hydrogenation using stable and reusable calix [4] pyrrole fenced Pt nanoparticles and its mechanistic insight
A Kongor, M Panchal, M Athar, V Mehta, K Bhatt, PC Jha, V Jain
Applied Surface Science 437, 195-201.
Rational design of imidazolium based salts as anthelmintic agents
P Ranjan, M Athar, H Rather, K Vijayakrishna, R Vasita, PC Jha
Journal of Molecular Liquids 255, 578-588.
Facile and Solvent-free Domino Synthesis of New Quinolidinyl-2, 4-thiazolidinones: Antifungal Activity and Molecular Docking
Dnyaneshwar D Subhedar, Mubarak H Shaikh, Santosh G Tupe, Mukund V Deshpande, Vijay M Khedkar, Prakash C Jha, Bapurao B Shingate
Mini reviews in medicinal chemistry 18 (7), 622-630.
Recognition of anions using urea and thiourea substituted calixarenes: A density functional theory study of non-covalent interactions
M Athar, MY Lone, PC Jha
Chemical Physics 501, 68-77.
Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach
MY Lone, SP Kumar, M Athar, PC Jha
Journal of theoretical biology 439, 14-23.
Designing of calixarene based drug carrier for dasatinib, lapatinib and nilotinib using multilevel molecular docking and dynamics simulations
M Athar, MY Lone, PC Jha
Journal of Inclusion Phenomena and Macrocyclic Chemistry 90 (1-2), 157-169.
Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes
SP Kumar, PC Jha
Combinatorial chemistry & high throughput screening 21 (1), 26-40.
Sensing of Ce (III) using di-naphthoylated oxacalix [4] arene via realistic simulations and experimental studies
M Panchal, A Kongor, M Athar, V Mehta, PC Jha, VK Jain
New Journal of Chemistry 42 (1), 311-317.
M Athar, S Das, PC Jha, AM Jha
Supramolecular Chemistry 30 (12), 982-993.
Non nucleoside reverse transcriptase inhibitors, molecular docking studies and antitubercular activity of thiazolidin-4-one derivatives.
TS Chitre, SM Patil, AG Sujalegaonkar, KD Asgaonkar, VM Khedkar, DR Garud, PC Jha, SY Gaikwad, SS Kulkarni, A Choudhari, D Sarkar
Current computer-aided drug design, https://10.2174/1573409915666181221102903
Selective fluorescence sensing of Cu (II) ions using calix [4] pyrrole fabricated Ag nanoparticles: A spectroscopic and computational approach
Anita Kongor, Manthan Panchal, Mohd Athar, Prakash C Jha, Devendrasinh Jhala, Gaurang Sindhav, Naumita Shah, Vinod K Jain
Journal of Molecular Liquids 269, 467-475.
Deciphering the anthelmintic activity of benzimidazolium salts by experimental and in-silico studies
P Ranjan, M Athar, K Vijayakrishna, LK Meena, R Vasita, PC Jha
Journal of Molecular Liquids 268, 156-168.
Identification of PfENR inhibitors: A hybrid structure‐based approach in conjunction with molecular dynamics simulations
A Manhas, A Patel, MY Lone, PK Jha, PC Jha
Journal of cellular biochemistry 119 (10), 8490-8500.
Synthesis and modeling of calix [4] pyrrole wrapped Au nanoprobe for specific detection of Pb (II): Antioxidant and radical scavenging efficiencies
A Kongor, M Panchal, M Athar, B Makwana, G Sindhav, PC Jha, V Jain
Journal of Photochemistry and Photobiology A: Chemistry 364, 801-810.
A DFT study of inclusion complexes of substituted calix [n] arenes with dasatinib and lapatinib
M Athar, P Ranjan, PC Jha
Journal of Molecular Graphics and Modelling 84, 160-165.
Identification of InhA inhibitors: A combination of virtual screening, molecular dynamics simulations and quantum chemical studies
MY Lone, A Manhas, M Athar, PC Jha
Journal of Biomolecular Structure and Dynamics 36 (11), 2951-2965.
Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling
P Ranjan, M Athar, PC Jha, KV Krishna
Molecular diversity 22 (3), 669-683.
Appraisal of 1‐Butylimidazole‐Derived Ionic Liquids as Anthelmintic Agents: An Experimental and In Silico Approach
P Ranjan, M Athar, H Rather, K Vijayakrishna, R Vasita, PC Jha
ChemistrySelect 3 (26), 7518-7526.
Heterogeneous hydrogenation using stable and reusable calix [4] pyrrole fenced Pt nanoparticles and its mechanistic insight
A Kongor, M Panchal, M Athar, V Mehta, K Bhatt, PC Jha, V Jain
Applied Surface Science 437, 195-201.
Rational design of imidazolium based salts as anthelmintic agents
P Ranjan, M Athar, H Rather, K Vijayakrishna, R Vasita, PC Jha
Journal of Molecular Liquids 255, 578-588.
Facile and Solvent-free Domino Synthesis of New Quinolidinyl-2, 4-thiazolidinones: Antifungal Activity and Molecular Docking
Dnyaneshwar D Subhedar, Mubarak H Shaikh, Santosh G Tupe, Mukund V Deshpande, Vijay M Khedkar, Prakash C Jha, Bapurao B Shingate
Mini reviews in medicinal chemistry 18 (7), 622-630.
Recognition of anions using urea and thiourea substituted calixarenes: A density functional theory study of non-covalent interactions
M Athar, MY Lone, PC Jha
Chemical Physics 501, 68-77.
Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach
MY Lone, SP Kumar, M Athar, PC Jha
Journal of theoretical biology 439, 14-23.
Designing of calixarene based drug carrier for dasatinib, lapatinib and nilotinib using multilevel molecular docking and dynamics simulations
M Athar, MY Lone, PC Jha
Journal of Inclusion Phenomena and Macrocyclic Chemistry 90 (1-2), 157-169.
Multi-Pharmacophore Modeling of Caspase-3 Inhibitors using Crystal, Dock and Flexible Conformation Schemes
SP Kumar, PC Jha
Combinatorial chemistry & high throughput screening 21 (1), 26-40.
Sensing of Ce (III) using di-naphthoylated oxacalix [4] arene via realistic simulations and experimental studies
M Panchal, A Kongor, M Athar, V Mehta, PC Jha, VK Jain
New Journal of Chemistry 42 (1), 311-317.
2017
Theoretical assessment of calix [n] arene as drug carriers for second generation tyrosine kinase inhibitors
M Athar, MY Lone, PC Jha
Journal of Molecular Liquids 247, 448-455.
Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding
SP Kumar, CN Patel, PC Jha, HA Pandya
Computational biology and chemistry 71, 117-128.
Quinoline appended oxacalixarene as turn-off fluorescent probe for the selective and sensitive determination of Cu2+ ions: A combined experimental and DFT study
M Panchal, M Athar, PC Jha, A Kongor, V Mehta, V Jain
Journal of Luminescence 192, 256-262.
In Silico Exploration of Vinca Domain Tubulin Inhibitors: A Combination of 3D‐QSAR‐Based Pharmacophore Modeling, Docking and Molecular Dynamics Simulations
MY Lone, M Athar, A Manhas, PC Jha, S Bhatt, A Shah
ChemistrySelect 2 (33), 10848-10853.
Prioritization of natural compounds against mycobacterium tuberculosis 3-dehydroquinate dehydratase: A combined in-silico and in-vitro study
MY Lone, M Athar, VK Gupta, PC Jha
Biochemical and biophysical research communications 491 (4), 1105-1111.
Structural Investigation of Vinca Domain Tubulin Binders by Pharmacophore, Atom based QSAR, Docking and Molecular Dynamics Simulations
M Athar, MY Lone, VM Khedkar, A Radadiya, A Shah, PC Jha
Combinatorial chemistry & high throughput screening 20 (8), 682-695.
Identification of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors: A combined in-silico and in-vitro analysis
MY Lone, M Athar, VK Gupta, PC Jha
Journal of Molecular Graphics and Modelling 76, 172-180.
Multicomplex-based pharmacophore modeling coupled with molecular dynamics simulations: An efficient strategy for the identification of novel inhibitors of PfDHODH
A Manhas, MY Lone, PC Jha
Journal of Molecular Graphics and Modelling 75, 413-423.
Investigation of structural and conformational equilibrium of Oxacalix [4] arene: A density functional theory approach
M Athar, MY Lone, PC Jha
Journal of Molecular Liquids 237, 473-483.
Exploration of interaction zones of β-tubulin colchicine binding domain of helminths and binding mechanism of anthelmintics
P Ranjan, SP Kumar, V Kari, PC Jha
Computational biology and chemistry 68, 78-91.
Selective Complexation of Cyanide and Fluoride Ions with Ammonium Boranes: A Theoretical Study on Sensing Mechanism Involving Intramolecular Charge Transfer and Configurational changes
HR Bhat, PC Jha
The Journal of Physical Chemistry A 121 (19), 3757-3767.
Synthesis, structure and DNA interaction studies of bisphosphoramides: Theoretical and experimental insights
E Veerashekhar Goud, Akella Sivaramakrishna, Kari Vijayakrishna, CVS Brahmmananda Rao, Vijay M Khedkar, Prakash C Jha
Inorganica Chimica Acta 461, 84-91.
Intramolecular Charge Transfer: Mechanism Behind Cyanide Anion Sensing of 3, 5‐Diformyl–borondipyrromethene
HR Bhat, PC Jha
ChemistrySelect 2 (9), 2732-2739.
First protein drug target’s appraisal of lead-likeness descriptors to unfold the intervening chemical space
M Athar, MY Lone, PC Jha
Journal of Molecular Graphics and Modelling 72, 272-282.
An Organocatalyzed Efficient One‐pot Synthesis, Biological Evaluation, and Molecular Docking Studies of 4, 4′‐(Arylmethylene) bis‐(3‐methyl‐1‐phenyl‐1H‐pyrazol‐5‐ols)
PS Mahajan, MD Nikam, V Khedkar, P Jha, PV Badadhe, CH Gill
Journal of Heterocyclic Chemistry 54 (2), 1109-1120.
α‐Cyanostyrenes with Pyrene Scaffold: Unique Emission through Aggregation
J Katla, HR Bhat, PC Jha, PS Ghalsasi, S Kanvah
ChemistrySelect 2 (5), 1902-1910.
Cyanide anion sensing mechanism of 1, 3, 5, 7-tetratolyl aza-BODIPY: Intramolecular charge transfer and partial configuration change
HR Bhat, PC Jha
Chemical Physics Letters 669, 9-16.
Entrapment of toxic anions using calixarenes framework
M Athar, A Kongor, M Panchal, PC Jha, V Jain
MOJ Toxicol 3 (6), 74.
A turn-off fluorescence sensor for insensitive munition using anthraquinone-appended oxacalix [4] arene and its computational studies
V Mehta, M Athar, PC Jha, A Kongor, M Panchal, VK Jain
New Journal of Chemistry 41 (12), 5125-5132.
A theoretical study on anion sensing mechanism of multi-phosphonium triarylboranes: intramolecular charge transfer and configurational changes
HR Bhat, PC Jha
Physical Chemistry Chemical Physics 19 (22), 14811-14820.
Donor–acceptor type A 2 B 2 porphyrins: synthesis, energy transfer, computational and electrochemical studies
Sudipta Das, Haamid R Bhat, Naresh Balsukuri, Prakash C Jha, Yutaka Hisamune, Masatosi Ishida, Hiroyuki Furuta, Shigeki Mori, Iti Gupta
Inorganic Chemistry Frontiers 4 (4), 618-638.
A comparative study of hydrogen evolution reaction on pseudo-monolayer WS 2 and PtS 2: insights based on the density functional theory
SH Mir, S Chakraborty, J Wärnå, S Narayan, PC Jha, PK Jha, R Ahuja
Catalysis Science & Technology 7 (3), 687-692.
M Athar, MY Lone, PC Jha
Journal of Molecular Liquids 247, 448-455.
Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding
SP Kumar, CN Patel, PC Jha, HA Pandya
Computational biology and chemistry 71, 117-128.
Quinoline appended oxacalixarene as turn-off fluorescent probe for the selective and sensitive determination of Cu2+ ions: A combined experimental and DFT study
M Panchal, M Athar, PC Jha, A Kongor, V Mehta, V Jain
Journal of Luminescence 192, 256-262.
In Silico Exploration of Vinca Domain Tubulin Inhibitors: A Combination of 3D‐QSAR‐Based Pharmacophore Modeling, Docking and Molecular Dynamics Simulations
MY Lone, M Athar, A Manhas, PC Jha, S Bhatt, A Shah
ChemistrySelect 2 (33), 10848-10853.
Prioritization of natural compounds against mycobacterium tuberculosis 3-dehydroquinate dehydratase: A combined in-silico and in-vitro study
MY Lone, M Athar, VK Gupta, PC Jha
Biochemical and biophysical research communications 491 (4), 1105-1111.
Structural Investigation of Vinca Domain Tubulin Binders by Pharmacophore, Atom based QSAR, Docking and Molecular Dynamics Simulations
M Athar, MY Lone, VM Khedkar, A Radadiya, A Shah, PC Jha
Combinatorial chemistry & high throughput screening 20 (8), 682-695.
Identification of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors: A combined in-silico and in-vitro analysis
MY Lone, M Athar, VK Gupta, PC Jha
Journal of Molecular Graphics and Modelling 76, 172-180.
Multicomplex-based pharmacophore modeling coupled with molecular dynamics simulations: An efficient strategy for the identification of novel inhibitors of PfDHODH
A Manhas, MY Lone, PC Jha
Journal of Molecular Graphics and Modelling 75, 413-423.
Investigation of structural and conformational equilibrium of Oxacalix [4] arene: A density functional theory approach
M Athar, MY Lone, PC Jha
Journal of Molecular Liquids 237, 473-483.
Exploration of interaction zones of β-tubulin colchicine binding domain of helminths and binding mechanism of anthelmintics
P Ranjan, SP Kumar, V Kari, PC Jha
Computational biology and chemistry 68, 78-91.
Selective Complexation of Cyanide and Fluoride Ions with Ammonium Boranes: A Theoretical Study on Sensing Mechanism Involving Intramolecular Charge Transfer and Configurational changes
HR Bhat, PC Jha
The Journal of Physical Chemistry A 121 (19), 3757-3767.
Synthesis, structure and DNA interaction studies of bisphosphoramides: Theoretical and experimental insights
E Veerashekhar Goud, Akella Sivaramakrishna, Kari Vijayakrishna, CVS Brahmmananda Rao, Vijay M Khedkar, Prakash C Jha
Inorganica Chimica Acta 461, 84-91.
Intramolecular Charge Transfer: Mechanism Behind Cyanide Anion Sensing of 3, 5‐Diformyl–borondipyrromethene
HR Bhat, PC Jha
ChemistrySelect 2 (9), 2732-2739.
First protein drug target’s appraisal of lead-likeness descriptors to unfold the intervening chemical space
M Athar, MY Lone, PC Jha
Journal of Molecular Graphics and Modelling 72, 272-282.
An Organocatalyzed Efficient One‐pot Synthesis, Biological Evaluation, and Molecular Docking Studies of 4, 4′‐(Arylmethylene) bis‐(3‐methyl‐1‐phenyl‐1H‐pyrazol‐5‐ols)
PS Mahajan, MD Nikam, V Khedkar, P Jha, PV Badadhe, CH Gill
Journal of Heterocyclic Chemistry 54 (2), 1109-1120.
α‐Cyanostyrenes with Pyrene Scaffold: Unique Emission through Aggregation
J Katla, HR Bhat, PC Jha, PS Ghalsasi, S Kanvah
ChemistrySelect 2 (5), 1902-1910.
Cyanide anion sensing mechanism of 1, 3, 5, 7-tetratolyl aza-BODIPY: Intramolecular charge transfer and partial configuration change
HR Bhat, PC Jha
Chemical Physics Letters 669, 9-16.
Entrapment of toxic anions using calixarenes framework
M Athar, A Kongor, M Panchal, PC Jha, V Jain
MOJ Toxicol 3 (6), 74.
A turn-off fluorescence sensor for insensitive munition using anthraquinone-appended oxacalix [4] arene and its computational studies
V Mehta, M Athar, PC Jha, A Kongor, M Panchal, VK Jain
New Journal of Chemistry 41 (12), 5125-5132.
A theoretical study on anion sensing mechanism of multi-phosphonium triarylboranes: intramolecular charge transfer and configurational changes
HR Bhat, PC Jha
Physical Chemistry Chemical Physics 19 (22), 14811-14820.
Donor–acceptor type A 2 B 2 porphyrins: synthesis, energy transfer, computational and electrochemical studies
Sudipta Das, Haamid R Bhat, Naresh Balsukuri, Prakash C Jha, Yutaka Hisamune, Masatosi Ishida, Hiroyuki Furuta, Shigeki Mori, Iti Gupta
Inorganic Chemistry Frontiers 4 (4), 618-638.
A comparative study of hydrogen evolution reaction on pseudo-monolayer WS 2 and PtS 2: insights based on the density functional theory
SH Mir, S Chakraborty, J Wärnå, S Narayan, PC Jha, PK Jha, R Ahuja
Catalysis Science & Technology 7 (3), 687-692.
2016
Electrochemical and theoretical investigation of the inhibitory effect of two Schiff bases of benzaldehyde for the corrosion of aluminium in hydrochloric acid
UJ Naik, PC Jha, MY Lone, RR Shah, NK Shah
Journal of Molecular Structure 1125, 63-72.
Design, synthesis, and biological evaluation of novel fluorinated pyrazole encompassing pyridyl 1, 3, 4-oxadiazole motifs
NC Desai, GM Kotadiya, AR Trivedi, VM Khedkar, PC Jha
Medicinal Chemistry Research 25 (11), 2698-2717.
Investigations on synthesis, coordination behavior and actinide recovery of unexplored dicyclohexylphosphinic acid
E Veerashekhar Goud, Dhrubajyoti Das, Akella Sivaramakrishna, Kari Vijayakrishna, V Sabareesh, Gopinadhanpillai Gopakumar, CVS Brahmmananda Rao, Mohsin Y Lone, Prakash C Jha
Polyhedron 117, 741-748.
Refractive index, speed of sound, FT-IR and computational study of intermolecular interaction between binary mixtures of 1, 8-cineole with o-, m-and p-cresol at 303.15, 308.15 and 313.15 K
Paras Patel, Jasmin Bhalodia, Sangita S Sharma, Prakash Chandra Jha
Journal of Molecular Liquids 222, 1192-1211.
Synthesis, structure and thermolysis of cis-dialkylplatinum(II) complexes – Experimental and theoretical perceptions
Sadhana Venkatesh, Chinduluri Sravani, Sannapaneni Janardan, Pothini Suman, E Veerashekhara Goud, BB Pavankumar, Vardi Leninkumar, Haamid R Bhat, Akella Sivaramakrishna, Kari Vijayakrishna, Prakash C Jha, Gregory S Smith
Journal of Organometallic Chemistry 818, 72-81.
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Showkat H Mir, Prakash C Jha, MS Islam, Amitava Banerjee, Wei Luo, Shweta D Dabhi, Prafulla K Jha, R Ahuja
Scientific reports 6, 32051.
Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
SH Mir, S Chakraborty, PC Jha, J Wärnå, H Soni, PK Jha, R Ahuja
Applied Physics Letters 109 (5), 053903.
Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: extracting essential pharmacophore features and its application to virtual screening
SP Kumar, PC Jha
Chemico-biological interactions 254, 207-220.
1, 2, 3-Triazole tethered acetophenones: Synthesis, bioevaluation and molecular docking study
Mubarak H Shaikh, Dnyaneshwar D Subhedar, Vijay M Khedkar, Prakash C Jha, Firoz A Kalam Khan, Jaiprakash N Sangshetti, Bapurao B Shingate
Chinese Chemical Letters 27 (7), 1058-106
Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design
M Athar, MY Lone, VM Khedkar, PC Jha
Journal of Biomolecular Structure and Dynamics 34 (6), 1282-1297.
Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides
SH Mir, PC Jha, S Dabhi, PK Jha
Materials Chemistry and Physics 175, 54-61.
Synthesis, Structure, and Optical Studies of Donor–Acceptor‐Type Near‐Infrared (NIR) Aza–Boron‐Dipyrromethene (BODIPY) Dyes
N Balsukuri, MY Lone, PC Jha, S Mori, I Gupta
Chemistry–An Asian Journal 11 (10), 1572-1587.
Synthesis and docking studies of pyrazine–thiazolidinone hybrid scaffold targeting dormant tuberculosis
TS Chitre, KD Asgaonkar, PB Miniyar, AB Dharme, MA Arkile, A Yeware, D Sarkar, VM Khedkar, PC Jha
Bioorganic & medicinal chemistry letters 26 (9), 2224-2228.
Synthesis, biological valuation, and QSAR studies of novel pyrazole bearing pyridyl oxadiazole analogues as potential antimicrobial agents
NC Desai, GM Kotadiya, AR Trivedi, VM Khedkar, PC Jha
Medicinal Chemistry Research 25 (4), 712-727.
Synthesis, biological evaluation and molecular docking study of some novel indole and pyridine based 1, 3, 4-oxadiazole derivatives as potential antitubercular agents
NC Desai, Hardik Somani, Amit Trivedi, Kandarp Bhatt, Laxman Nawale, Vijay M Khedkar, Prakash C Jha, Dhiman Sarkar
Bioorganic & medicinal chemistry letters 26 (7), 1776-1783.
Corrosion inhibition and adsorption behaviour of black pepper extract on pure aluminum in hydrochloric acid medium: A combined experimental and computational study
D Ladha, N Shah, S Thakur, M Lone, P Jha
Pigment & Resin Technology 45 (2), 106-118.
The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models
SP Kumar, PC Jha, YT Jasrai, HA Pandya
Journal of Biomolecular Structure and Dynamics 34 (3), 540-559.
Synthesis, biological evaluation and molecular docking studies of N-acylheteroaryl hydrazone derivatives as antioxidant and anti-inflammatory agents
PS Mahajan, MD Nikam, VM Khedkar, PC Jha, D Sarkar, CH Gill
Research on Chemical Intermediates 42 (3), 2707-2729.
Efficiently functionalized oxacalix [4] arenes: Synthesis, characterization and exploration of their biological profile as novel HDAC inhibitors
V Mehta, M Athar, PC Jha, M Panchal, K Modi, VK Jain
Bioorganic & medicinal chemistry letters 26 (3), 1005-1010.
Molecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model
Saumya K Patel, Vijay M Khedkar, Prakash C Jha, Yogesh T Jasrai, Himanshu A Pandya, Linz-Buoy George, Hyacinth N Highland, Adam A Skelton
Journal of Biomolecular Structure and Dynamics 34 (2), 290-303.
An Organocatalyzed Efficient One-pot Synthesis, Biological Evaluation, and Molecular Docking Studies of 4, 4′-(Arylmethylene) bis-(3-methyl-1-phenyl-1H-pyrazol-5-ols)
PS Mahajan, MD Nikam, V Khedkar, P Jha, PV Badadhe, CH Gilla
Theoretical and experimental investigations on stability and chemistry of organoiridium (III) complexes
Akella Sivaramakrishna, Chinduluri Sravani, Sadhana Venkatesh, BB Pavankumar, Kari Vijayakrishna, Haamid R Bhat, Prakash C Jha, Gregory S Smith
RSC Advances 6 (107), 105528-105539.
Synthesis of new terpyridine derivatives for selective spectrophotometric determination of thorium (IV) in the presence of other rare earth salts
BB Pavankumar, Goud Veerashekhar, Dhrubajyothi Das, A Sivaramakrishna, K Vijayakrishna, Kumar Ashok, Rao Brahmmananda, N Sivaraman, Mohsin Y Lone, Prakash C Jha
Proceedings of the seventh DAE-BRNS biennial symposium on emerging trends in separation science and technology
First Principles Study of Electronic, Lattice Dynamic, and Thermal Properties of Single Layer Phosphorene
SH Mir, SB Pillai, NN Som, PC Jha, PK Jha
Advanced Materials Research 1141, 210-214.
Turn-off fluorescence probe for the selective determination of pendimethalin using a mechanistic docking model of novel oxacalix [4] arene
M Panchal, M Athar, PC Jha, A Kongor, V Mehta, K Bhatt, V Jain
RSC advances 6 (58), 53573-53577.
Molecular modeling of Plasmodium falciparum peptide deformylase and structure-based pharmacophore screening for inhibitors
A Manhas, SP Kumar, PC Jha
RSC Advances 6 (35), 29466-29485.
UJ Naik, PC Jha, MY Lone, RR Shah, NK Shah
Journal of Molecular Structure 1125, 63-72.
Design, synthesis, and biological evaluation of novel fluorinated pyrazole encompassing pyridyl 1, 3, 4-oxadiazole motifs
NC Desai, GM Kotadiya, AR Trivedi, VM Khedkar, PC Jha
Medicinal Chemistry Research 25 (11), 2698-2717.
Investigations on synthesis, coordination behavior and actinide recovery of unexplored dicyclohexylphosphinic acid
E Veerashekhar Goud, Dhrubajyoti Das, Akella Sivaramakrishna, Kari Vijayakrishna, V Sabareesh, Gopinadhanpillai Gopakumar, CVS Brahmmananda Rao, Mohsin Y Lone, Prakash C Jha
Polyhedron 117, 741-748.
Refractive index, speed of sound, FT-IR and computational study of intermolecular interaction between binary mixtures of 1, 8-cineole with o-, m-and p-cresol at 303.15, 308.15 and 313.15 K
Paras Patel, Jasmin Bhalodia, Sangita S Sharma, Prakash Chandra Jha
Journal of Molecular Liquids 222, 1192-1211.
Synthesis, structure and thermolysis of cis-dialkylplatinum(II) complexes – Experimental and theoretical perceptions
Sadhana Venkatesh, Chinduluri Sravani, Sannapaneni Janardan, Pothini Suman, E Veerashekhara Goud, BB Pavankumar, Vardi Leninkumar, Haamid R Bhat, Akella Sivaramakrishna, Kari Vijayakrishna, Prakash C Jha, Gregory S Smith
Journal of Organometallic Chemistry 818, 72-81.
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Showkat H Mir, Prakash C Jha, MS Islam, Amitava Banerjee, Wei Luo, Shweta D Dabhi, Prafulla K Jha, R Ahuja
Scientific reports 6, 32051.
Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
SH Mir, S Chakraborty, PC Jha, J Wärnå, H Soni, PK Jha, R Ahuja
Applied Physics Letters 109 (5), 053903.
Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: extracting essential pharmacophore features and its application to virtual screening
SP Kumar, PC Jha
Chemico-biological interactions 254, 207-220.
1, 2, 3-Triazole tethered acetophenones: Synthesis, bioevaluation and molecular docking study
Mubarak H Shaikh, Dnyaneshwar D Subhedar, Vijay M Khedkar, Prakash C Jha, Firoz A Kalam Khan, Jaiprakash N Sangshetti, Bapurao B Shingate
Chinese Chemical Letters 27 (7), 1058-106
Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design
M Athar, MY Lone, VM Khedkar, PC Jha
Journal of Biomolecular Structure and Dynamics 34 (6), 1282-1297.
Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides
SH Mir, PC Jha, S Dabhi, PK Jha
Materials Chemistry and Physics 175, 54-61.
Synthesis, Structure, and Optical Studies of Donor–Acceptor‐Type Near‐Infrared (NIR) Aza–Boron‐Dipyrromethene (BODIPY) Dyes
N Balsukuri, MY Lone, PC Jha, S Mori, I Gupta
Chemistry–An Asian Journal 11 (10), 1572-1587.
Synthesis and docking studies of pyrazine–thiazolidinone hybrid scaffold targeting dormant tuberculosis
TS Chitre, KD Asgaonkar, PB Miniyar, AB Dharme, MA Arkile, A Yeware, D Sarkar, VM Khedkar, PC Jha
Bioorganic & medicinal chemistry letters 26 (9), 2224-2228.
Synthesis, biological valuation, and QSAR studies of novel pyrazole bearing pyridyl oxadiazole analogues as potential antimicrobial agents
NC Desai, GM Kotadiya, AR Trivedi, VM Khedkar, PC Jha
Medicinal Chemistry Research 25 (4), 712-727.
Synthesis, biological evaluation and molecular docking study of some novel indole and pyridine based 1, 3, 4-oxadiazole derivatives as potential antitubercular agents
NC Desai, Hardik Somani, Amit Trivedi, Kandarp Bhatt, Laxman Nawale, Vijay M Khedkar, Prakash C Jha, Dhiman Sarkar
Bioorganic & medicinal chemistry letters 26 (7), 1776-1783.
Corrosion inhibition and adsorption behaviour of black pepper extract on pure aluminum in hydrochloric acid medium: A combined experimental and computational study
D Ladha, N Shah, S Thakur, M Lone, P Jha
Pigment & Resin Technology 45 (2), 106-118.
The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models
SP Kumar, PC Jha, YT Jasrai, HA Pandya
Journal of Biomolecular Structure and Dynamics 34 (3), 540-559.
Synthesis, biological evaluation and molecular docking studies of N-acylheteroaryl hydrazone derivatives as antioxidant and anti-inflammatory agents
PS Mahajan, MD Nikam, VM Khedkar, PC Jha, D Sarkar, CH Gill
Research on Chemical Intermediates 42 (3), 2707-2729.
Efficiently functionalized oxacalix [4] arenes: Synthesis, characterization and exploration of their biological profile as novel HDAC inhibitors
V Mehta, M Athar, PC Jha, M Panchal, K Modi, VK Jain
Bioorganic & medicinal chemistry letters 26 (3), 1005-1010.
Molecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model
Saumya K Patel, Vijay M Khedkar, Prakash C Jha, Yogesh T Jasrai, Himanshu A Pandya, Linz-Buoy George, Hyacinth N Highland, Adam A Skelton
Journal of Biomolecular Structure and Dynamics 34 (2), 290-303.
An Organocatalyzed Efficient One-pot Synthesis, Biological Evaluation, and Molecular Docking Studies of 4, 4′-(Arylmethylene) bis-(3-methyl-1-phenyl-1H-pyrazol-5-ols)
PS Mahajan, MD Nikam, V Khedkar, P Jha, PV Badadhe, CH Gilla
Theoretical and experimental investigations on stability and chemistry of organoiridium (III) complexes
Akella Sivaramakrishna, Chinduluri Sravani, Sadhana Venkatesh, BB Pavankumar, Kari Vijayakrishna, Haamid R Bhat, Prakash C Jha, Gregory S Smith
RSC Advances 6 (107), 105528-105539.
Synthesis of new terpyridine derivatives for selective spectrophotometric determination of thorium (IV) in the presence of other rare earth salts
BB Pavankumar, Goud Veerashekhar, Dhrubajyothi Das, A Sivaramakrishna, K Vijayakrishna, Kumar Ashok, Rao Brahmmananda, N Sivaraman, Mohsin Y Lone, Prakash C Jha
Proceedings of the seventh DAE-BRNS biennial symposium on emerging trends in separation science and technology
First Principles Study of Electronic, Lattice Dynamic, and Thermal Properties of Single Layer Phosphorene
SH Mir, SB Pillai, NN Som, PC Jha, PK Jha
Advanced Materials Research 1141, 210-214.
Turn-off fluorescence probe for the selective determination of pendimethalin using a mechanistic docking model of novel oxacalix [4] arene
M Panchal, M Athar, PC Jha, A Kongor, V Mehta, K Bhatt, V Jain
RSC advances 6 (58), 53573-53577.
Molecular modeling of Plasmodium falciparum peptide deformylase and structure-based pharmacophore screening for inhibitors
A Manhas, SP Kumar, PC Jha
RSC Advances 6 (35), 29466-29485.
2015
Role of N-donor groups on the stability of hydrazide based hypercoordinate silicon (IV) complexes: Theoretical and experimental perceptions
Pothini Suman, Sannapaneni Janardan, Mohsin Y Lone, Prakash Jha, Kari Vijayakrishna, Akella Sivaramakrishna
Polyhedron 99, 266-274.
200 Structural insights into the theoretical model of Plasmodium falciparum multi drug resistance 1 protein (PfMDR1) and its interaction with phytochemicals as efficacious antimalarial drugs: an in silico and in vitro approach
SK Patel, PC Jha, Y Jasrai, HA Pandya, L George
Journal of Biomolecular Structure and Dynamics 33 (sup1), 132-134.
Inhibitive Effect of Anisidines on Corrosion of Aluminium in Hydrochloric Acid: A Combined Experimental and Theoretical Approach
P Jha, UJ Naik, MY Lone, PC Jha, NK Shah
Integrated Journal of British 2 (6), 30-47.
Biophysical characterization and molecular docking studies of imidazolium based polyelectrolytes–DNA complexes: role of hydrophobicity
Kasina Manojkumar, KT Prabhu Charan, Akella Sivaramakrishna, Prakash C Jha, Vijay M Khedkar, Ramamoorthy Siva, Gurunathan Jayaraman, Kari Vijayakrishna
Biomacromolecules 16 (3), 894-903.
Evaluation of Fennel Seed Extract as a Green Corrosion Inhibitor for Pure Aluminum in Hydrochloric Acid: An Experimental and Computational Approach
DG Ladha, PM Wadhwani, MY Lone, PC Jha, NK Shah
Anal. Bioanal. Electrochem 7, 59-74.
Bridged Bis-BODIPYs: synthesis, structures and properties
EK Praseetha, S Das, MY Lone, PC Jha, S Mori, I Gupta
Dalton Transaction 44, 17209-17221.
Evaluation of imidazolium-based ionic liquids towards vermicidal activity: in vitro & in silico studies
KT Prabhu Charan, Prabodh Ranjan, Kasina Manojkumar, Nellepalli Pothanagandhi, Prakash C Jha, Vijay M Khedkar, Akella Sivaramakrishna, Kari Vijayakrishna
RSC Advances 5 (92), 75415-75424.
Bridged bis-BODIPYs: their synthesis, structures and properties
PE Kesavan, S Das, MY Lone, PC Jha, S Mori, I Gupta
Dalton Transactions 44 (39), 17209-17221.
Function of substituents in coordination behaviour, thermolysis and ligand crossover reactions of phosphine oxides
BB Pavankumar, E Veerashekhar Goud, R Selvakumar, SK Ashok Kumar, Akella Sivaramakrishna, Kari Vijayakrishna, CVS Brahmananda Rao, KN Sabharwal, Prakash C Jha
RSC Advances 5 (7), 4727-4736.
Pothini Suman, Sannapaneni Janardan, Mohsin Y Lone, Prakash Jha, Kari Vijayakrishna, Akella Sivaramakrishna
Polyhedron 99, 266-274.
200 Structural insights into the theoretical model of Plasmodium falciparum multi drug resistance 1 protein (PfMDR1) and its interaction with phytochemicals as efficacious antimalarial drugs: an in silico and in vitro approach
SK Patel, PC Jha, Y Jasrai, HA Pandya, L George
Journal of Biomolecular Structure and Dynamics 33 (sup1), 132-134.
Inhibitive Effect of Anisidines on Corrosion of Aluminium in Hydrochloric Acid: A Combined Experimental and Theoretical Approach
P Jha, UJ Naik, MY Lone, PC Jha, NK Shah
Integrated Journal of British 2 (6), 30-47.
Biophysical characterization and molecular docking studies of imidazolium based polyelectrolytes–DNA complexes: role of hydrophobicity
Kasina Manojkumar, KT Prabhu Charan, Akella Sivaramakrishna, Prakash C Jha, Vijay M Khedkar, Ramamoorthy Siva, Gurunathan Jayaraman, Kari Vijayakrishna
Biomacromolecules 16 (3), 894-903.
Evaluation of Fennel Seed Extract as a Green Corrosion Inhibitor for Pure Aluminum in Hydrochloric Acid: An Experimental and Computational Approach
DG Ladha, PM Wadhwani, MY Lone, PC Jha, NK Shah
Anal. Bioanal. Electrochem 7, 59-74.
Bridged Bis-BODIPYs: synthesis, structures and properties
EK Praseetha, S Das, MY Lone, PC Jha, S Mori, I Gupta
Dalton Transaction 44, 17209-17221.
Evaluation of imidazolium-based ionic liquids towards vermicidal activity: in vitro & in silico studies
KT Prabhu Charan, Prabodh Ranjan, Kasina Manojkumar, Nellepalli Pothanagandhi, Prakash C Jha, Vijay M Khedkar, Akella Sivaramakrishna, Kari Vijayakrishna
RSC Advances 5 (92), 75415-75424.
Bridged bis-BODIPYs: their synthesis, structures and properties
PE Kesavan, S Das, MY Lone, PC Jha, S Mori, I Gupta
Dalton Transactions 44 (39), 17209-17221.
Function of substituents in coordination behaviour, thermolysis and ligand crossover reactions of phosphine oxides
BB Pavankumar, E Veerashekhar Goud, R Selvakumar, SK Ashok Kumar, Akella Sivaramakrishna, Kari Vijayakrishna, CVS Brahmananda Rao, KN Sabharwal, Prakash C Jha
RSC Advances 5 (7), 4727-4736.
2014
Implementation of pseudoreceptor-based pharmacophore queries in the prediction of probable protein targets: explorations in the protein structural profile of Zea mays
SP Kumar, PC Jha, HA Pandya, YT Jasrai
Molecular BioSystems 10 (7), 1833-1844.
Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium (II) Complex of Composition [(bpy) 2Ru (H3Imbzim)](ClO4) 2· 2H2O
MY Lone, PC Jha
Journal of Quantum Chemistry 2014.
SP Kumar, PC Jha, HA Pandya, YT Jasrai
Molecular BioSystems 10 (7), 1833-1844.
Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium (II) Complex of Composition [(bpy) 2Ru (H3Imbzim)](ClO4) 2· 2H2O
MY Lone, PC Jha
Journal of Quantum Chemistry 2014.
2013
Theoretical study of Chloro-N-(4-methoxybenzylidene) aniline derivatives as corrosion inhibitors for zinc in hydrochloric acid
S Kumar, DG Ladha, PC Jha, NK Shah
International Journal of Corrosion Volume 2013, Article ID 819643, 10 pages, http://dx.doi.org/10.1155/2013/819643
S Kumar, DG Ladha, PC Jha, NK Shah
International Journal of Corrosion Volume 2013, Article ID 819643, 10 pages, http://dx.doi.org/10.1155/2013/819643
2011
Study of Aromaticity in Phosphazenes
PC Jha, YA Pati, S Ramasesha
ChemInform 42 (37), WILEY‐VCH Verlag.
Theoretical Studies Of Electronic And Optical Properties Of Some Heteroconjugated Systems
PC Jha
G18889.
PC Jha, YA Pati, S Ramasesha
ChemInform 42 (37), WILEY‐VCH Verlag.
Theoretical Studies Of Electronic And Optical Properties Of Some Heteroconjugated Systems
PC Jha
G18889.
2010
Solvatochromic shift of phenol blue in water from a combined Car–Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach
NA Murugan, PC Jha, Z Rinkevicius, K Ruud, H Ågren
The Journal of chemical physics 132 (23), 234508.
NA Murugan, PC Jha, Z Rinkevicius, K Ruud, H Ågren
The Journal of chemical physics 132 (23), 234508.
2009
Pressure dependence of crystal structure and molecular packing in anthracene
N Arul Murugan, P Chandra Jha
Molecular Physics 107 (16), 1689-1695.
Two-and three-photon absorption of organic ionic pyrylium based materials
PC Jha, Y Luo, I Polyzos, P Persephonis, H Ågren
The Journal of chemical physics 130 (17), 174312.
Spin multiplicity dependence of nonlinear optical properties
PC Jha, Z Rinkevicius, H Ågren
ChemPhysChem 10 (5), 817-823.
Modeling two photon absorption cross sections of open-shell systems
PC Jha, Z Rinkevicius, H Ågren
The Journal of Chemical Physics 130 (1), 014103.
Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease
NA Murugan, PC Jha, H Ågren
Physical Chemistry Chemical Physics 11 (30), 6482-6489.
N Arul Murugan, P Chandra Jha
Molecular Physics 107 (16), 1689-1695.
Two-and three-photon absorption of organic ionic pyrylium based materials
PC Jha, Y Luo, I Polyzos, P Persephonis, H Ågren
The Journal of chemical physics 130 (17), 174312.
Spin multiplicity dependence of nonlinear optical properties
PC Jha, Z Rinkevicius, H Ågren
ChemPhysChem 10 (5), 817-823.
Modeling two photon absorption cross sections of open-shell systems
PC Jha, Z Rinkevicius, H Ågren
The Journal of Chemical Physics 130 (1), 014103.
Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease
NA Murugan, PC Jha, H Ågren
Physical Chemistry Chemical Physics 11 (30), 6482-6489.
2008
Static and dynamic polarizabilities of (CdSe) n (n= 1–16) clusters
PC Jha, P Seal, S Sen, H Ågren, S Chakrabarti
Computational materials science 44 (2), 728-732.
Magnetic interactions in dehydrogenated Guanine–Cytosine base pair
P Seal, PC Jha, H Ågren, S Chakrabarti
Chemical Physics Letters 465 (4-6), 285-289.
Static first order hyperpolarizabilities of DNA base pairs: A configuration interaction study
P Seal, PC Jha, S Chakrabarti
Journal of Molecular Structure: THEOCHEM 855 (1-3), 64-68.
One-and two-photon Absorptions in asymmetrically substituted free-base porphyrins: A density functional theory study
P Chandra Jha, B Minaev, H Ågren
The Journal of chemical physics 128 (7), 074302.
Two‐Photon Absorption Cross‐Sections of Reference Dyes: A Critical Examination
P Chandra Jha, Y Wang, H Ågren
ChemPhysChem 9 (1), 111-116.
Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory
PC Jha, Z Rinkevicius, H Ågren, P Seal, S Chakrabarti
Physical Chemistry Chemical Physics 10 (19), 2715-2721.
PC Jha, P Seal, S Sen, H Ågren, S Chakrabarti
Computational materials science 44 (2), 728-732.
Magnetic interactions in dehydrogenated Guanine–Cytosine base pair
P Seal, PC Jha, H Ågren, S Chakrabarti
Chemical Physics Letters 465 (4-6), 285-289.
Static first order hyperpolarizabilities of DNA base pairs: A configuration interaction study
P Seal, PC Jha, S Chakrabarti
Journal of Molecular Structure: THEOCHEM 855 (1-3), 64-68.
One-and two-photon Absorptions in asymmetrically substituted free-base porphyrins: A density functional theory study
P Chandra Jha, B Minaev, H Ågren
The Journal of chemical physics 128 (7), 074302.
Two‐Photon Absorption Cross‐Sections of Reference Dyes: A Critical Examination
P Chandra Jha, Y Wang, H Ågren
ChemPhysChem 9 (1), 111-116.
Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory
PC Jha, Z Rinkevicius, H Ågren, P Seal, S Chakrabarti
Physical Chemistry Chemical Physics 10 (19), 2715-2721.
2007
Many-photon dynamics of photobleaching
S Gavrilyuk, S Polyutov, PC Jha, Z Rinkevicius, H Ågren, F Gel'mukhanov
The Journal of Physical Chemistry A 111 (47), 11961-11975.
Time-dependent density functional theory for nonlinear properties of open-shell systems
Z Rinkevicius, PC Jha, CI Oprea, O Vahtras, H Ågren
The Journal of chemical physics 127 (11), 114101.
Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study
E Jansson, PC Jha, H Ågren
Chemical physics 336 (2-3), 91-98.
Methods and constructs
PC Jha, H Agren
Chemical Physics 336, 188-192.
S Gavrilyuk, S Polyutov, PC Jha, Z Rinkevicius, H Ågren, F Gel'mukhanov
The Journal of Physical Chemistry A 111 (47), 11961-11975.
Time-dependent density functional theory for nonlinear properties of open-shell systems
Z Rinkevicius, PC Jha, CI Oprea, O Vahtras, H Ågren
The Journal of chemical physics 127 (11), 114101.
Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study
E Jansson, PC Jha, H Ågren
Chemical physics 336 (2-3), 91-98.
Methods and constructs
PC Jha, H Agren
Chemical Physics 336, 188-192.
2006
Density functional study of triazole and thiadiazole systems as electron transporting materials
E Jansson, PC Jha, H Ågren
Chemical physics 330 (1-2), 166-171.
A critical examination of two-photon absorption cross-sections of some reference dyes
PC Jha, Y Wang, Y Luo, H Agren
2006 International Symposium on Biophotonics, Nanophotonics and Metamaterials
Triplet energies of π-conjugated polymers
PC Jha, E Jansson, H Ågren
Chemical physics letters 424 (1-3), 23-27.
E Jansson, PC Jha, H Ågren
Chemical physics 330 (1-2), 166-171.
A critical examination of two-photon absorption cross-sections of some reference dyes
PC Jha, Y Wang, Y Luo, H Agren
2006 International Symposium on Biophotonics, Nanophotonics and Metamaterials
Triplet energies of π-conjugated polymers
PC Jha, E Jansson, H Ågren
Chemical physics letters 424 (1-3), 23-27.
2005
Nonlinear optical properties of stilbene and azobenzene derivatives containing azaphosphane groups
PC Jha, Y Anusooya Pati, S Ramasesha*
Molecular Physics 103 (14), 1859-1873.
PC Jha, Y Anusooya Pati, S Ramasesha*
Molecular Physics 103 (14), 1859-1873.
2004
Two-photon absorption cross sections of trans-stilbene, and 7, 8-disubstituted stilbenes in different molecular conformations: A model exact study
PC Jha, M Das, S Ramasesha
The Journal of Physical Chemistry A 108 (30), 6279-6285.
High pressure phase of biphenyl at room temperature: A Monte Carlo study
NA Murugan, PC Jha, S Yashonath, S Ramasesha
The Journal of Physical Chemistry B 108 (13), 4178-4184.
PC Jha, M Das, S Ramasesha
The Journal of Physical Chemistry A 108 (30), 6279-6285.
High pressure phase of biphenyl at room temperature: A Monte Carlo study
NA Murugan, PC Jha, S Yashonath, S Ramasesha
The Journal of Physical Chemistry B 108 (13), 4178-4184.
2002
Nonlinear optical properties of linear chain phosphazenes, (PN)x
P Chandra Jha, A Krishnan, PK Das, S Ramasesha
The Journal of chemical physics 117 (6), 2873-2881.
P Chandra Jha, A Krishnan, PK Das, S Ramasesha
The Journal of chemical physics 117 (6), 2873-2881.