Publications

81. Computational Insights and Virtual Screening of Repurposed FDA-Approved Drug Against SARS-CoV-2 Protease

C Joel, DS Ivan Jebakumar, R Biju Bennie, C Ebenezer, R V Solomon, S Daniel Abraham 

Iranian Journal of Science, 1-14, 2023

80. Computational Assessment of Amino Acid Coupled Benzanthrone 2-Aminoacetamides as Molecular Probes for Insulin Amyloid Fibril Visualization

Reshma Rensil Francis, C Ebenezer, R V Solomon, P Wilson

New Journal of Chemistry, 2023

79. Exploring the solvation of water molecules around radioactive elements in nuclear waste water treatment

C Ebenezer, R V Solomon

Physical Sciences Reviews, 2023

78. Fostering research culture through virtual community learning towards academic development

T Durai, R V Solomon, P Wilson

International Journal for Academic Development, 27(4), 337-338

77. Do mono- or diphenol substitutions in phenanthroline-based ligands serve in effective separation of Am3+/Eu3+ ions?- Insights from DFT calculations 

S Vinod, C Ebenezer, RV Solomon  

Separation Science and Technology 58 (4), 627-641

76. Complexation of N-Heterocyclic Substituted 1,10-Phenanthroline-2,9-diamide with Am3+/Eu3+ Ions for Nuclear Waste Water Treatment

C Ebenezer, RV Solomon

ChemistrySelect 

75. Quantum mechanical study on complexation phenomenon of pillar[5]arene towards neutral dicyanobutane

M Panneerselvam, M D Kumar, P Nisanth, M Jaccob, RV Solomon

Supramolecular Chemistry

74. Insight into designing of 2-pyridone derivatives for COVID-19 drug discovery-A computational study

JG Samuel, B Malgija, C Ebenezer, RV Solomon

Structural Chemistry, 1-20

73. Role of Cl••• Cl halogen bonds in tuning the crystals of Uranyl-Dicholorothiophene carboxylate based hybrid cluster materials through N-donor counter ions

SJ Jennifer, IA Razak, C Ebenezer, RV Solomon

Journal of Molecular Structure 1266, 133524

72. Exploring the optical properties of novel pyridazin-3 (2H)-one derivatives-A combined experimental and computational study

F El Kalai, C Ebenezer, M Bouatia, RV Solomon, Y Bretonniere, M Allali, N Benchat, K Karrouchi

Chemical Data Collections 41, 100921  

71. Hydrogen-Bond-Assisted Adsorption of Nitric Oxide on Various Metal-Loaded ZSM-5 Zeolites

TM Ismail, KP Prasanthkumar, C Ebenezer, BA  Anjali, RV Solomon, PK Sajith 

Langmuir 38 (34), 10492-10502 

70. Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

A Kulandaisamy, M Panneerselvam, RV Solomon, M Jaccob, J Ramakrishnan, K Poomani, M Maruthamuthu, N Tharmalingam 

Molecules 27 (12), 3962

69. Uptake of Am (III) Ions and Eu (III) Ions Using Cyclic Substituted N, O‐hybrid 1, 10‐Phenanthroline Derived Phosphine Oxide Ligands‐A DFT Exploration

C Ebenezer, RV Solomon

ChemistrySelect 7 (17), e202200446

68. Selective complexation of trivalent americium over europium with substituted Triazolebipyridine-based ligand in high Level-Liquid Waste- A DFT Investigation

JG Abigail, C Ebenezer, RV Solomon

Polyhedron 220, 115832

67. Do nitrate ions preferentially bind to Ln/An ion in nuclear waste treatment?–Answers from DFT calculations

C Ebenezer, RV Solomon

Polyhedron 215, 115691

66. Service Learning Science Camps Among Tribals as a Tool for Capacity Building Among Students–A Step Toward Inclusive Chemistry Education

PD Augusthian, R Lipin, DR Jonathan, RV Solomon, P Wilson

Journal of Chemical Education 99 (4), 1700-1707

65. Why trans and not cis?–Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar [5] arene

S Priscilla A, S Peters, C Ebenezer, E Varathan, RV Solomon

Physical Chemistry Chemical Physics

64. UV-A and UV-B banning highly soluble photocrosslinkable thermotropic liquid crystalline copolyesters with ether linkage in the backbone

S Jasmine, J Sidharthan, DR Jonathan, RV Solomon, C Ebenezer, D Roopsingh 

Materials Today: Proceedings 66, 2411-2421

63. Preorganization of N, O-hybrid phosphine oxide chelators for effective extraction of trivalent Am/Eu ions–a computational study

C Ebenezer, RV Solomon

New Journal of Chemistry 46 (12), 5761-5770

62. A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications

DS Michael, SS Krishnasami, RV Solomon

Physical Chemistry Chemical Physics 24 (6), 4051-4064

61. Does Virtual Titration Experiment Meet Students’ Expectation? Inside Out from Indian Context

A Jennifer G, M George Thomas, RV Solomon

Journal of Chemical Education 99 (3), 1280-1286

60. Designing bifunctional phenanthroimidazole chromophores for highly selective ratiometric chemosensing of Cu2+/F-  and Co2+/F-  ions in organic solvents 

C Joel, DJ Livingston, RB Bennie, D Jeyanthi, RV Solomon

Journal of Photochemistry and Photobiology A: Chemistry 423, 113612

59. Hydroxyapatite as a bifunctional nanocatalyst for solventless Henry reaction: a demonstration of morphology-dependent catalysis

S Mukherjee, E Iyyappan, K Satheesh, EM Jordi, S Saranya, SJS Justin, D R Jonathan, RV Solomon, P Wilson 

New Journal of Chemistry 46 (7), 3214-3223

58. Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel? 

R Lipin, AK Dhanabalan, K Gunasekaran, RV Solomon

SN applied sciences 3 (1), 1-18

57. Tailoring the selectivity of phenanthroline derivatives for the partitioning of trivalent Am/Eu ions–a relativistic DFT study 

C Ebenezer, RV Solomon

Inorganic Chemistry Frontiers 8 (12), 3012-3024

56. Surface structure sensitivity of hydrodeoxygenation of biomass-derived organic acids over palladium catalysts: a microkinetic modeling approach 

SK Kundu, RV Solomon, W Yang, E Walker, O Mamun, JQ Bond,  A Heyden 

Catalysis Science & Technology 11 (18), 6163-6181

55. Crystal structure, chemical nuclease activity, and VHPO mimicking potential of oxovanadium (IV) complexes—A combined experimental and computational study 

RB Bennie, DJ Livingston, C Joel, D Jeyanthi, RV Solomon

Applied Organometallic Chemistry 35 (2), e6106

54. Novel metal (II) complexes with pyrimidine derivative ligand: synthesis, multi-spectroscopic, DNA binding/cleavage, molecular docking with DNA/BSA, and antimicrobial studies 

GS Senthilkumar, M Sankarganesh, JD Raja, A Sakthivel, RV Solomon, L Mitu 

Monatshefte für Chemie-Chemical Monthly 152 (2), 251-261

53. Platinum complex with pyrimidine- and morpholine-based ligand: synthesis, spectroscopic, DFT, TDDFT, catalytic reduction, in vitro anticancer, antioxidant antimicrobial, DNA binding and molecular modeling studies   

M Sankarganesh, RV Solomon, J Dhaveethu Raja

Journal of Biomolecular Structure and Dynamics 39 (3), 1055-1067

52. Bioactive platinum complex of ligand bearing pyrimidine skeleton: DNA/BSA binding, molecular docking, anticancer, antioxidant and antimicrobial activities 

M Sankarganesh, PR Adwin Jose, J Dhaveethu Raja, RV Solomon, CD Sheela, S Gurusamy  

Journal of Biomolecular Structure and Dynamics, 40 (15), 6683-6696

51. Theoretical evaluation of mixed N-, O-donor based TMPhenDA ligand in selective complexation with actinide (III) ions over lanthanide (III) ions 

R Lipin, C Ebenezer, RV Solomon

Journal of Molecular Liquids 332, 115819

50. Tuning the structure of disulfonated phenanthroline based ligands for effective separation of Am (III)/Eu (III) ions: A DFT investigation 

MG Thomas, C Ebenezer, RV Solomon

Journal of Molecular Liquids 340, 117151

49. Impact of Coordination Modes of N‐Donor Ligands on Am (III)/Eu (III) Separation in Nuclear Waste Water Treatment–A DFT Study 

C Ebenezer, RV Solomon

ChemistrySelect 6 (43), 11876-11886

48. Synthesis, crystallography, DFT, MTT assay, and molecular docking studies of an exocyclic double-bonded crystalline chalcone 

DS Michael, MK Priya, J Sidharthan, M Kumar, RV Solomon, DR Jonathan 

Chemical Data Collections 36, 100773

47. Does the length of the alkyl chain affect the complexation and selectivity of phenanthroline-derived phosphonate ligands?–Answers from DFT calculations 

C Ebenezer, RV Solomon

Polyhedron 210, 115533

46. Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt (1 1 1) surface in vapor and liquid phases 

W Yang, RV Solomon, J Lu, O Mamun, JQ Bond, A Heyden

Journal of Catalysis 381, 547-560

45. Theoretical Investigation of Solvent Effects on the Hydrodeoxygenation of Propionic Acid over a Ni (111) Catalyst Model 

M Zare, RV Solomon, W Yang, A Yonge, A Heyden

The Journal of Physical Chemistry C 124 (30), 16488-16500

44. Investigation of the reaction mechanism of the hydrodeoxygenation of propionic acid over a Rh (1 1 1) surface: A first principles study  

W Yang, RV Solomon, O Mamun, JQ Bond, A Heyden

Journal of Catalysis 391, 98-110

43. Insights into the Extraction of Actinides from Lanthanides Using 3, 3’‐Dimethoxy‐phenyl‐bis‐1, 2, 4‐triazinyl‐2, 6‐pyridine Ligand–A DFT Study 

C Ebenezer, RV Solomon

ChemistrySelect 5 (44), 13895-13901

42. Impacts of hydrophobicity and ionicity of phendione-based cobalt (II)/(III) complexes on binding with bovine serum albumin

S Nehru, JAA Priya, S Hariharan, RV Solomon, S Veeralakshmi

Journal of Biomolecular Structure and Dynamics, 38, 2057-2067 

41. Spectro-electrochemical assessments of DNA/BSA interactions, cytotoxicity, radical scavenging and pharmacological implications of biosensitive and biologically active morpholine-based metal(II) complexes: a combined experimental and computational investigation

K Sakthikumar, RV Solomon, JD Raja

RSC advances 9 (25), 14220-14241

40. Biomolecular interaction, anti-cancer and anti-angiogenic properties of cobalt (III) Schiff base complexes 

S Ambika, Y Manojkumar, S Arunachalam, B Gowdhami, KKM Sundaram, RV Solomon, P Venuvanalingam, MA Akbarsha, M Sundararaman 

Scientific reports 9 (1), 1-14

39. Noncovalent Interactions in Biocatalysis–A Theoretical Perspective 

G Velmurugan, RV Solomon, D Senthilnathan, P Venuvanalingam

Noncovalent Interactions in Catalysis, 608-627

38. Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study 

AP Bella, RV Solomon, SA Vedha, JP Merlin

Theoretical Chemistry Accounts 138 (4), 1-10

37. Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications?–Answers from DFT/TDDFT calculations 

D Gajalakshmi, MS Boobalan, RV Solomon, V Tamilmani

Computational Materials Science 162, 60-68

36. DFT-TDDFT framework of diphenylamine based mixed valence compounds for optoelectronic applications–Structural modification of π-acceptors 

AP Bella, M Panneerselvam, SA Vedha, M Jaccob, RV Solomon, JP Merlin 

Computational Materials Science 162, 359-369

35. Nano-inclusion aided thermal conductivity enhancement in palmitic acid/di-methyl formamide phase change material for latent heat thermal energy storage 

A KumarMishra, BB Lahiri, RV Solomon, JohnPhilipa

Thermochimica Acta 678, 178309

34. Density functional theory molecular modelling, DNA interactions, antioxidant, antimicrobial, anticancer and biothermodynamic studies of bioactive water soluble mixed ligand complexes 

K Sakthikumar, J Dhaveethu Raja, RV Solomon, M Sankarganesh

Journal of Biomolecular Structure and Dynamics 37 (10), 2498-2514

33. Gold (III) complex from pyrimidine and morpholine analogue Schiff base ligand: synthesis, characterization, DFT, TDDFT, catalytic, anticancer, molecular modeling with DNA and DNA binding studies 

M Sankarganesh, JD Raja, N Revathi, RV Solomon, RS Kumar

Journal of Molecular Liquids 294, 111655

32. Computational Unravelling of the Role of Alkyl Groups on the Host‐Guest Complexation of Pillar [5] arenes with Neutral Dihalobutanes    

M Panneerselvam, MD Kumar, M Jaccob, RV Solomon

ChemistrySelect 3 (4), 1321-1334

31. L-arginine directed and ultrasonically aided growth of nanocrystalline hydroxyapatite particles with tunable morphology 

S Saranya, SJS Justin, RV Solomon, P Wilson

Colloids and Surfaces A: Physicochemical and Engineering Aspects 538, 270-279

30. A multispectroscopic and molecular docking investigation of the binding interaction between serum albumins and acid orange dye  

S Naveenraj, RV Solomon, RV Mangalaraja, P Venuvanalingam, AM Asiri, S Anandan 

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 192, 34-40

29. Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory 

D Senthilnathan, RV Solomon, S Kiruthika, P Venuvanalingam, M. Sundararajan 

JBIC Journal of Biological Inorganic Chemistry 23 (3), 413-42

28. Stability and rheological properties of hybrid γ-Al2O3  nanofluids with cationic polyelectrolyte additives 

R Kiruba, S Vinod, AW Zaibudeen, RV Solomon, J Philip

Colloids and Surfaces A: Physicochemical and Engineering Aspects 555, 63-71

27. Evaluation of the Leaf Essential Oil from Artemisia vulgaris and Its Larvicidal and Repellent Activity against Dengue Fever Vector Aedes aegypti—An Experimental and Molecular Docking Investigation

S Balasubramani, G Sabapathi, AK Moola, RV Solomon, P Venuvanalingam, RKB Diana 

ACS omega 3 (11), 15657-15665

26. New bio-sensitive and biologically active single crystal of pyrimidine scaffold ligand and its gold and platinum complexes: DFT, antimicrobial, antioxidant, DNA interaction, molecular docking with DNA/BSA and anticancer studies

M Sankarganesh, JD Raja, K Sakthikumar, RV Solomon, J Rajesh, S Athimoolam, V Vijayakumar 

Bioorganic chemistry 81, 144-156

25. The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications–A DFT/TDDFT study    

M Panneerselvam, A Kathiravan, RV Solomon, M Jaccob

Physical Chemistry Chemical Physics 19 (8), 6153-6163

24. Encapsulation of a hexaaza macrocyclic nickel (II) complex in zeolite Y: an experimental and theoretical investigation   

SC Mohan, RV Solomon, P Venuvanalingam, K Jothivenkatachalam

New Journal of Chemistry 41 (17), 9505-9512

23. A Spectroscopic Approach with Theoretical Studies to Study the Interaction of 9-aminoacridine with Certain Phenols 

C Manivannan, RV Solomon, P Venuvanalingam, R Renganathan

Zeitschrift für Physikalische Chemie 231 (5), 939-956

22. Inner-Shell Water Rearrangement Following Photoexcitation of Tris (2, 2′-bipyridine) iron (II)  

AK Das, RV Solomon, F Hofmann, M Meuwly

The Journal of Physical Chemistry B 120 (1), 206-216

21. Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene  

AJA Baskar, R Kumar, RV Solomon, M Sundararajan, V Kannappan, D Roop Singh, M Jaccob 

RSC Advances 5 (56), 44873-44885

20. A DFT/TDDFT mission to probe push–pull vinyl coupled thiophene oligomers for optoelectronic applications   

D Gajalakshmi, RV Solomon, V Tamilmani, M Boobalan, P Venuvanalingam 

RSC Advances 5 (62), 50353-50364

19. Surfactant–copper (II) Schiff base complexes: synthesis, structural investigation, DNA interaction, docking studies, and cytotoxic activity  

J Lakshmipraba, S Arunachalam, RV Solomon, P Venuvanalingam, A Riyasdeen, R Dhivya, M A Akbarsha 

Journal of Biomolecular Structure and Dynamics 33 (4), 877-891

18. Synthesis, DNA binding and docking studies of copper (II) complexes containing modified phenanthroline ligands  

J Lakshmipraba, S Arunachalam, RV Solomon, P Venuvanalingam

Journal of Coordination Chemistry 68 (8), 1374-1386

17. A DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications 

RV Solomon, R Jagadeesan, SA Vedha, P Venuvanalingam

Dyes and Pigments 100, 261-268

16. A new turn in codon–anticodon selection through halogen bonds  

RV Solomon, SA Vedha, P Venuvanalingam

Physical Chemistry Chemical Physics 16 (16), 7430-7440

15. Atomic partitioning of M–H2 bonds in [NiFe] hydrogenase–a test case of concurrent binding  

SA Vedha, RV Solomon, P Venuvanalingam

Physical Chemistry Chemical Physics 16 (22), 10698-10707

14. The nature of hydrogen bonding in R 22 (8) crystal motifs–a computational exploration 

P Deepa, RV Solomon, S Angeline Vedha, P Kolandaivel, P Venuvanlingam

Molecular Physics 112 (24), 3195-3205

13. Tuning the photophysical properties of 2-quinolinone based Donor-Acceptor molecules through N vs O alkylation: Insights from experimental and theoretical investigations

G. Paramaguru, RV Solomon, S. Jagadeeswari, P. Venuvanalingam and R. Renganathan 

12. Studies on the inclusion behavior of 9-Aminoacridine into cyclodextrins: Spectroscopic and theoretical evidences

C Manivannan, RV Solomon, P Venuvanalingam, R Renganathan 

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 103, 18-24 

11. On the nature of hypercoordination in dihalogenated perhalocyclohexasilanes 

SA Vedha, RV Solomon, P Venuvanalingam 

The Journal of Physical Chemistry A 117 (16), 3529-3538 

10. Conjugated polymer based on oligobenzo [c] thiophene with low-lying HOMO energy level as potential donor for bulk heterojunction solar cells 

MR Raj, S Anandan, RV Solomon, P Venuvanalingam, SSK Iyer, M Ashokkumar  

Journal of Photochemistry and Photobiology A: Chemistry 262, 34-44 

9. Interaction between toxic azo dye CI Acid Red 88 and serum albumins 

S Naveenraj, RV Solomon, P Venuvanalingam, AM Asiri, S Anandan 

Journal of luminescence 143, 715-722 

8. Effect of electron withdrawing anchoring groups on the optoelectronic properties of pyrene sensitizers and their interaction with TiO2: A combined experimental and theoretical approach 

P Ganesan, RV Solomon, J Sivanadanam, V Ponnambalam, R Rajalingam 

Journal of Photochemistry and Photobiology A: Chemistry 271, 31-44 

7. Designing benzosiloles for better optoelectronic properties using DFT & TDDFT approaches 

RV Solomon, AP Bella, SA Vedha, P Venuvanalingam

Physical Chemistry Chemical Physics 14 (41), 14229-14237

6. Evidence for the powerful catalytic ability of imidozirconocene complex from its epoxide ring cleavage reactions–A DFT mechanistic view 

D Senthilnathan, RV Solomon, P Venuvanalingam

Journal of Chemical Sciences 124 (1), 167-176

5.  Enhanced photocatalytic degradation of azo dyes using nano Fe3O4 

RV Solomon, IS Lydia, JP Merlin, P Venuvanalingam

Journal of the Iranian Chemical Society 9 (2), 101-109

4. Tuning nonlinear optical and optoelectronic properties of vinyl coupled triazene chromophores: a density functional theory and time-dependent density functional theory investigation

RV Solomon, P Veerapandian, SA Vedha, P Venuvanalingam

The Journal of Physical Chemistry A 116 (18), 4667-4677

3. Synthesis of conjugated perylene diimide-based copolymer with 5, 5′-bis (4-aminophenyl)-2-2′-bifuryl moiety as an active material for organic photovoltaics 

MR Raj, S Anandan, RV Solomon, P Venuvanalingam, SSK Iyer, M Ashokkumar 

Journal of Photochemistry and Photobiology A: Chemistry 247, 52-62

2. Elucidating the structures and binding of halide ions bound to cucurbit [6] uril, hemi-cucurbit [6] uril and bambus [6] uril using DFT calculations 

M Sundararajan, RV Solomon, SK Ghosh, P Venuvanalingam

RSC advances 1 (7), 1333-1341

1.Spectroscopic Studies on TiO2  Enhanced Binding of Hypocrellin B with DNA 

G Paramaguru, RV Solomon, P Venuvanalingam, R Renganathan

Journal of fluorescence 21 (5), 1887-1895