L. Rhyman

发表

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

P. Ramasami, N. Sekar, Santosh Katariya, 2017 .

Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study

P. Ramasami, N. Sekar, Santosh Katariya, 2017, Journal of Fluorescence.

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate

L. Domingo, M. Ríos‐Gutiérrez, P. Ramasami, 2020, Theoretical Chemistry Accounts.

DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate

L. Domingo, M. Ríos‐Gutiérrez, P. Ramasami, 2018, RSC advances.

[3+2] Cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl acrylate: A DFT study

L. Domingo, M. Ríos‐Gutiérrez, H. Fun, 2016 .

Effect of methoxy group on NLOphoric properties of fluorescent 7-arylstyryl-2-methoxyphenylimidazo[1,2-a]pyridine - Solvatochromic and computational method

P. Ramasami, N. Sekar, L. Rhyman, 2018, Journal of Molecular Structure.

Virtual screening, ADMET profiling, PASS prediction, and bioactivity studies of potential inhibitory roles of alkaloids, phytosterols, and flavonoids against COVID-19 main protease (Mpro)

P. Ramasami, L. Rhyman, M. Abdul-Hammed, 2021, Natural product research.

2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)-[1,3,5]-triazine: Structural and spectroscopic study using experimental and DFT method

Helen P. Kavitha, P. Ramasami, B. Karthikeyan, 2020 .

Structural and spectroscopic parameters of CnF2+ (n = 1–5): Insights using MP2/CBS method

P. Ramasami, L. Rhyman, I. Alswaidan, 2017 .

Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance

P. Ramasami, L. Rhyman, I. Alswaidan, 2017 .

Ion-Pair SN 2 Reaction of OH- and CH3 Cl: Activation Strain Analyses of Counterion and Solvent Effects.

Jalal Z. A. Laloo, P. Ramasami, F. Bickelhaupt, 2018, Chemistry, an Asian journal.

Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects.

Jalal Z. A. Laloo, P. Ramasami, F. Bickelhaupt, 2016, Chemistry.

Fluorescent difluoroboron-curcumin analogs: An investigation of the electronic structures and photophysical properties.

P. Ramasami, N. Sekar, L. Rhyman, 2016, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical study of a derivative of chlorophosphine with aliphatic and aromatic Grignard reagents: SN2@P or the novel SN2@Cl followed by SN2@C?

P. Ramasami, L. Rhyman, N. Savoo, 2022, RSC advances.

Density functional theory studies of Hypaphorine from Erythrina mildbraedii and Erythrina addisoniae: structural and biological properties

P. Ramasami, E. Talla, C. Tata, 2020, SN Applied Sciences.

Unveiling the high reactivity of benzyne in the formal [3+2] cycloaddition reactions towards thioamides through the Molecular Electron Density Theory

L. Domingo, M. Ríos‐Gutiérrez, P. Ramasami, 2020 .

Structural, computational and in silico studies of Schiff bases derived from 2,3-dihydroxybenzaldehyde and molecular structure of their zwitterionic forms

K. Jurkschat, M. Lutter, P. Ramasami, 2019, Journal of Molecular Structure.

Synthesis, spectroscopic, biological and DFT studies of new t-butyl substituted salicylaldimines having disulfide moiety

P. Ramasami, E. Hosten, L. Rhyman, 2019, Journal of Molecular Structure.

Synthesis, Characterization, Antimicrobial Screening, and Computational Studies of a Tripodal Schiff Base Containing Pyrimidine Unit: Synthesis, Characterization, Antimicrobial Screening, and Computational Studies of a Tripodal Schiff Base Containing Pyrimidine Unit

K. Jurkschat, P. Ramasami, L. N. Obasi, 2018 .

Synthesis, characterization and computational studies of 3-{(E)-[(2-hydroxyphenyl)imino]methyl}benzene-1,2-diol and molecular structure of its zwitterionic form

K. Jurkschat, M. Lutter, P. Ramasami, 2018 .

Synthesis, characterization, antimicrobial screening and in silico studies of Schiff bases derived from trans- para -methoxycinnamaldehyde

K. Jurkschat, M. Lutter, P. Ramasami, 2017 .

Spectroscopic, Electrochemical and DFT Studies of Phosphorescent Homoleptic Cyclometalated Iridium(III) Complexes Based on Substituted 4-Fluorophenylvinyl- and 4-Methoxyphenylvinylquinolines

A. S. Adekunle, M. Mphahlele, P. Ramasami, 2017, Materials.

Ultrasound-assisted chiral derivatization of etodolac with (1R)-(−)-menthyl chloroformate for the determination of etodolac enantiomers

K. Jeong, P. Ramasami, J. Zhao, 2016 .

Dioxidomolybdenum(VI) complexes of allyl N'-2-hydroxy-3-methoxybenzylidenecarbamohydrazonothioate: synthesis, spectral, and theoretical investigations

J. Mague, P. Ramasami, L. Rhyman, 2016 .

The reaction of [ReIIICl3(t-BuNC)(PPh3)2] with aniline derivatives: Isolation of imido-Re(V) complexes and a Re(III) complex containing iminobenzoquinonate as ligand

P. Ramasami, E. Hosten, R. Betz, 2015 .

Structural and DFT/TD-DFT investigation of tris(bidentate) complexes of rhenium(III) synthesized from the cis-[ReO2]+ core and benzenethiol derivatives

P. Ramasami, R. Betz, L. Rhyman, 2013 .

Photophysical, electrochemical, and DFT studies of the novel azacrown-bridged dinuclear ruthenium dye sensitizers for solar cells

P. Ramasami, P. Cai, L. Rhyman, 2019, Polyhedron.

Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides

M. Mphahlele, P. Ramasami, L. Rhyman, 2017, Molecules.

Novel Cyanide-Bridged Heterometallic Two-Dimensional Complex of 3-Methylpyridazine: Synthesis, Crystallographical, Vibrational, Thermal and DFT Studies

P. Ramasami, O. Z. Yeşilel, O. Büyükgüngör, 2015, Journal of Inorganic and Organometallic Polymers and Materials.

Nickel(II) and copper(II) complexes of allyl 2-(thiophen-2-ylmethylene)hydrazinecarbodithioate: synthesis, X-ray crystal structures, and theoretical study

P. Ramasami, R. Centore, L. Rhyman, 2012 .

A study of the atmospherically important reactions between dimethyl selenide (DMSe) and molecular halogens (X2 = Cl2, Br2, and I2) with ab initio calculations.

P. Ramasami, J. Dyke, L. Rhyman, 2012, The journal of physical chemistry. A.

Effect of chalcogen (S, Se and Te) surface additives on the dehydrogenation of a liquid organic hydrogen carrier system, octahydroindole–indole, on a Pt (1 1 1) surface

D. Bessarabov, K. Obodo, P. Modisha, 2021 .

Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods

P. Ramasami, N. Sekar, L. Rhyman, 2015, Journal of Fluorescence.

A study of the Group 1 metal tetra-aza macrocyclic complexes [M(Me4cyclen)(L)]+ using electronic structure calculations.

Edmond P. F. Lee, P. Ramasami, J. Dyke, 2017, Dalton transactions.

Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study

P. Ramasami, L. Rhyman, I. Alswaidan, 2017, Journal of Molecular Modeling.

Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis.

Edmond P. F. Lee, P. Ramasami, J. Dyke, 2016, Chemistry.

Effective adsorption of pyridine (Py)—onto mesoporous silica derived from de-oiled mustard cake (DOMC): Experimental and theoretical study

P. Ramasami, B. Chandra, Kaman Singh, 2016 .

(2E)-1-(5-Chlorothiophen-2-yl)-3-{4-[(E)-2-phenylethenyl]phenyl}prop-2-en-1-one: Synthesis, XRD, FT-IR, Raman and DFT studies.

H. Fun, P. Ramasami, L. Rhyman, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Density Functional Theory Study of Cyanoetheneselenol: A Molecule of Astrobiological Interest

D. K. Ramanah, H. Fun, P. Ramasami, 2015, Origins of Life and Evolution of Biospheres.

Synthesis, molecular structure, FT-IR, Raman, XRD and theoretical investigations of (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one.

C. S. Chidan Kumar, H. Fun, P. Ramasami, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

COMPUTATIONAL ASSESSMENT OF 1,3-DIPOLAR CYCLOADDITION OF NITRILE OXIDES WITH ETHENE AND 〔60〕FULLERENE (Dedicated to Dr. Albert Padwa on his 75th birthday)

L. Domingo, P. Ramasami, J. Joule, 2012 .

Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods

Helen P. Kavitha, P. Ramasami, L. Rhyman, 2018, Physical Sciences Reviews.

Photoelectrocatalytic application of palladium decorated zinc oxide-expanded graphite electrode for the removal of 4-nitrophenol: experimental and computational studies

A. O. Idris, J. Ngila, P. Ramasami, 2018, RSC advances.

Structural, spectroscopic and energetic parameters of P-bearing species having astrophysical importance

H. Fun, P. Ramasami, L. Rhyman, 2015 .

A study of the atmospherically important reactions of dimethylsulfide (DMS) with I2 and ICl using infrared matrix isolation spectroscopy and electronic structure calculations.

P. Ramasami, J. Dyke, L. Rhyman, 2012, Physical chemistry chemical physics : PCCP.

Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach

P. Ramasami, N. Sekar, L. Rhyman, 2016, Journal of Fluorescence.

Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In Silico Insights

P. Ramasami, C. Ouma, L. Rhyman, 2021, Drug Research.

Novel coumarin rhenium(I) and -(V) complexes: Formation, DFT and DNA binding studies

P. Ramasami, L. Rhyman, I. Booysen, 2018 .

Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals

P. Ramasami, N. Sekar, Santosh Katariya, 2018, Journal of Fluorescence.

Synthesis and Photophysical Properties of Polycarbo-Substituted Quinazolines Derived from the 2-Aryl-4-chloro-6-iodoquinazolines

M. Mphahlele, P. Ramasami, L. Rhyman, 2015, Molecules.

“Smart” Triiodide Compounds: Does Halogen Bonding Influence Antimicrobial Activities?

P. Ramasami, Zehra Edis, Samir Haj Bloukh, 2019, Pathogens.

Theoretical insight into the effect of fluorine substituents on the rearrangement step in Fischer indolisations

H. Fun, P. Ramasami, J. Joule, 2015 .

Reaction of •OH with CHCl=CH-CHF2 and its atmospheric implication for future environmental-friendly refrigerant

P. Ramasami, Olivier Holtomo, M. Nsangou, 2021, Pure and Applied Chemistry.

Adsorption of synthetic dyed wastewater using activated carbon from rice husk

P. Jeetah, P. Ramasami, L. Rhyman, 2020, SN Applied Sciences.

An integrated experimental and theoretical investigation of the structural and spectroscopic properties of two nickel(II) isothiosemicarbazone complexes

H. A. Rudbari, P. Ramasami, L. Rhyman, 2014 .

Ab initio studies on cyanoacetylenes of astrochemical interest: [Y(CC)CN, Y C2H5, C3H7, C4H9, F, Cl, Br and CN]

D. K. Ramanah, H. Fun, P. Ramasami, 2016 .

Crystal structure and antibacterial activity of scandenone (warangalone) from Erythrina plants

P. Ramasami, C. Tata, D. Ndinteh, 2019, Journal of Molecular Structure.

Comprehensive DFT and TD-DFT Studies on the Photophysical Properties of 5,6-Dichloro-1,3-Bis(2-Pyridylimino)-4,7-Dihydroxyisoindole: A New Class of ESIPT Fluorophore

P. Ramasami, N. Sekar, L. Rhyman, 2016, Journal of Fluorescence.

Isolation, crystal structure and DFT study of 2,2,6,6-tetramethyl-4-oxo-piperidinium nitrate isolated from the stembark of Vitex doniana (Lamiaceae).

P. Ramasami, D. Ndinteh, L. Rhyman, 2022, Natural product research.

Synthesis, characterization, antimicrobial screening and computational studies of 4-[3-(4-methoxy-phenyl)-allylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

H. Fun, P. Ramasami, L. N. Obasi, 2016 .

Theoretical study of the structural, spectroscopic and energetic properties of difluoro(germylthio)phosphine and difluoro(germylseleno)phosphine in the gas phase

P. Ramasami, H. Abdallah, L. Rhyman, 2010 .

Synthesis, characterization, biological and DFT studies of new 4-substituted phthalonitriles

P. Ramasami, L. Rhyman, I. Booysen, 2019, Journal of Molecular Structure.

Theoretical study of the molecular aspect of the suspected novichok agent A234 of the Skripal poisoning

P. Ramasami, L. Rhyman, Hanusha Bhakhoa, 2019, Royal Society Open Science.

Internal Rotation of 2-, 3- and 4-Pyridine Carboxaldehydes and Their Chalcogen Analogues (S and Se) in the Gas and Solution Phases: A Theoretical Investigation

Y. Umar, H. Fun, P. Ramasami, 2016, Journal of Solution Chemistry.

Theoretical study of a derivative of chlorophosphine with aliphatic and aromatic Grignard reagents: SN2@P or the novel SN2@Cl followed by SN2@C?

P. Ramasami, L. Rhyman, Nandini Savoo, 2020, RSC advances.

Conformational, vibrational and electronic properties of CH3(CH2)3CX2NH2 (X = H, F, Cl or Br): Halogen and solvent effects

P. Ramasami, L. Rhyman, C. Parlak, 2015 .

Aza-macrocyclic complexes of the Group 1 cations - synthesis, structures and density functional theory study.

W. Levason, G. Reid, P. Ramasami, 2015, Dalton transactions.

A theoretical study of the hydrolysis mechanism of A-234; the suspected novichok agent in the Skripal attack

P. Ramasami, L. Rhyman, T. Sergeieva, 2020, RSC advances.

Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan

Thomas Ugochukwu Ejiyi, P. Ramasami, L. Rhyman, 2022, Molecules.

Unveiling the non-polar [3+2] cycloaddition reactions of cyclic nitrones with strained alkylidene cyclopropanes within a molecular electron density theory study

L. Domingo, M. Ríos‐Gutiérrez, M. Ibrahim, 2022, RSC advances.

Theoretical Investigation of Difluoroboron Complex of Curcuminoid Derivatives with and without Phenyl Substituent (at Meso Position): Linear and Non-Linear Optical Study

P. Ramasami, N. Sekar, L. Rhyman, 2018, ChemistrySelect.

DFT Studies of the Photophysical Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives

P. Ramasami, N. Sekar, L. Rhyman, 2015, Journal of Fluorescence.

Density Functional Theory Study of Cyanoetheneselenol: A Molecule of Astrobiological Interest

D. K. Ramanah, H. Fun, P. Ramasami, 2015, Origins of Life and Evolution of Biospheres.

1,3-Dipolar Cycloaddition of 3-Oxidopyrazinium to Methyl Acrylate: An Experimental and Computational Investigation

P. Ramasami, J. Joule, L. Rhyman, 2008 .

TD-DFT Investigation of 2,5-Bis(2-benzothiazolyl)hydroquinone and 2,5-Bis(benzo[d]thiazol-2-yl)-4-methoxyphenol

P. Ramasami, N. Sekar, L. Rhyman, 2017, Journal of Solution Chemistry.

Comprehensive DFT and TD-DFT Studies on the Photophysical Properties of 5,6-Dichloro-1,3-Bis(2-Pyridylimino)-4,7-Dihydroxyisoindole: A New Class of ESIPT Fluorophore

P. Ramasami, N. Sekar, L. Rhyman, 2016, Journal of Fluorescence.

Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach

P. Ramasami, N. Sekar, L. Rhyman, 2016, Journal of Fluorescence.

Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods

P. Ramasami, N. Sekar, L. Rhyman, 2015, Journal of Fluorescence.

Experimental and theoretical calculation of pKa values of substituted-2,4,6-trinitrodiphenylamines

P. Ramasami, O. Oloba-Whenu, L. Rhyman, 2022, Journal of Molecular Liquids.

A DFT study of the [3 + 2] versus [4 + 2] cycloaddition reactions of 1,5,6-trimethylpyrazinium-3-olate with methyl methacrylate.

L. Domingo, P. Ramasami, J. Joule, 2013, The Journal of organic chemistry.

The 1,3-dipolar cycloaddition of 1H-pyridinium-3-olate and 1-methylpyridinium-3-olate with methyl acrylate: a density functional theory study

L. Domingo, P. Ramasami, H. Abdallah, 2010 .

Ingenious bioorganic adsorbents for the removal of distillery based pigment-melanoidin: preparation and adsorption mechanism

P. Ramasami, L. Rhyman, I. Alswaidan, 2019, Journal of Macromolecular Science, Part A.

Structural and theoretical studies of iron(III) and copper(II) complexes of dianion N1,N4-bis(salicylidene)-S-alkyl-thiosemicarbazide

H. A. Rudbari, M. Ahmadi, P. Ramasami, 2022, Journal of Molecular Structure.

Synthesis, characterization, DFT and antimicrobial studies of transition metal ion complexes of a new schiff base ligand, 5-methylpyrazole-3yl-N-(2́-hydroxyphenylamine)methyleneimine, (MPzOAP)

Susmita Mandal, P. Ramasami, M. Das, 2019, Journal of Molecular Structure.

1-Formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline: Synthesis, characterization, antimicrobial activity and DFT studies

P. Ramasami, N. Kazanci, D. Luneau, 2016 .

Decoding the reaction mechanism of the cyclocondensation of ethyl acetate2‐oxo‐2‐(4‐oxo‐4H‐pyrido [1.2‐a] pyrimidin‐3‐yl) polyazaheterocycle and ethylenediamine using bond evolution theory

P. Ramasami, L. Rhyman, Gouet Bebga, 2022, J. Comput. Chem..

Copper(I)-catalysed regioselective synthesis of pyrazolo[5,1-c]-1,2,4-triazoles: A DFT mechanistic study

A. Katritzky, L. Domingo, M. Ríos‐Gutiérrez, 2017 .

BiCl3-Facilitated removal of methoxymethyl-ether/ester derivatives and DFT study of –O–C–O– bond cleavage

Bilkiss B. Issack, Rajesh Sunasee, P. Ramasami, 2021 .

Synthesis, photophysical properties and DFT study of novel polycarbo-substituted quinazolines derived from the 2-aryl-6-bromo-4-chloro-8-iodoquinazolines

M. Mphahlele, P. Ramasami, L. Rhyman, 2016 .

Sodium thioether macrocyclic chemistry: remarkable homoleptic octathia coordination to Na(+).

W. Levason, G. Reid, P. Ramasami, 2015, Inorganic Chemistry.

Stabilization of the ruthenium (II) and -(III) centres by chelating N-donor ligands: Synthesis, characterization, biomolecular affinities and computational studies

P. Ramasami, L. Rhyman, I. Booysen, 2021 .

Photochemical Strain-Release Driven Cyclobutylation of C(sp3)-centered Radicals.

E. Chirkin, J. Cintrat, P. Ramasami, 2019, Angewandte Chemie.

Synthesis, Molecular Structure, Electronic, Spectroscopic, NLO and Antimicrobial Study of N-Benzyl-2-(5-aryl)aniline Derivatives

P. Ramasami, L. Rhyman, M. Elzagheid, 2022, Journal of Molecular Structure.

Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations

P. Ramasami, L. Rhyman, C. Parlak, 2020, Physical Sciences Reviews.

Theoretical Studies on the Mechanism of the Formation of Cyclopentadienes and Dihydropyridazines

L. Domingo, Erdin Dalkılıç, P. Ramasami, 2021, ChemistrySelect.

Understanding the formation of [3+2] and [2+4] cycloadducts in the Lewis acid catalysed reaction between methyl glyoxylate oxime and cyclopentadiene: a theoretical study

L. Domingo, P. Ramasami, J. Joule, 2013 .

A colorimetric probe for the real-time naked eye detection of cyanide and hydroxide ions in tap water: experimental and theoretical studies.

P. Ramasami, P. Cai, L. Rhyman, 2019, The Analyst.

Chromogenic signaling of water traces by 1,8-naphthalohydrazone-anion complex in organic solvents

P. Ramasami, P. Cai, L. Rhyman, 2016 .

A Fluoro-Chromogenic Sensor Based on Organic Molecular Framework for Cu2+ and F− in Aqueous Soluble DMSO

G. Cheng, P. Ramasami, Pingping Zhao, 2016, Journal of Fluorescence.

1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates with methyl acrylate: a density functional theory study

L. Domingo, P. Ramasami, H. Abdallah, 2011 .

Effect of Water or Ethanol on the Tautomeric Stability and Proton Transfer Reaction of all Possible Tautomers of Hydantoin: Implicit v/s Explicit Solvation

P. Ramasami, L. Rhyman, M. Elzagheid, 2021, Journal of Molecular Liquids.

Molecular, vibrational and electronic structure of 4-bromo-2-halogenobenzaldehydes: Halogen and solvent effects

M. Kaya, P. Ramasami, L. Rhyman, 2017 .

Halogen and solvent effects on the conformational, vibrational and electronic properties of 1,4-diformylpiperazine: A combined experimental and DFT study

P. Ramasami, N. Kazanci, L. Rhyman, 2015 .

2, 4-Ditellurouracil and its 5-fluoro derivative: Theoretical investigations of structural, energetics and ADME parameters

Ponnadurai Ramasami, Lydia Rhyman, Mohamed I. Elzagheid, 2017, Comput. Biol. Chem..

Excited State and Non-linear Optical Properties of NIR Absorbing β-Thiophene-Fused BF2-Azadipyrromethene Dyes—Computational Investigation

P. Ramasami, N. Sekar, L. Rhyman, 2017, Journal of Fluorescence.

Simulation Guided Prediction of Zeolites for the Sorption of Selected Anions from Water: Machine Learning Predictors for Enhanced Loading

P. Ramasami, L. Rhyman, Francis Orata, 2022, Journal of Molecular Liquids.

4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IR and Raman) and DFT studies

H. Fun, P. Ramasami, L. Rhyman, 2014 .

Theoretical study of the structures, conformations, and spectroscopic properties of 2-Formylthiophene-N-acetylhydrazone and 2-thiophenecarboxaldehyde- 2-thienylhydrazone

P. Ramasami, H. Abdallah, L. Rhyman, 2009 .

Computational study of the interaction of the psychoactive amphetamine with 1,2-indanedione and 1,8-diazafluoren-9-one as fingerprinting reagents

P. Ramasami, L. Rhyman, D. Bhikharee, 2023, RSC advances.

Quantum mechanical study of the structure and spectroscopic characterisation of the novel trisilylsilylcyanide and trigermylgermylcyanide in the gas phase

P. Ramasami, H. Abdallah, L. Rhyman, 2010 .

Chapter 9 – Diels-Alderase Catalyzing the Cyclization Step in the Biosynthesis of Spinosyn A: Reality or Fantasy?

L. Domingo, P. Ramasami, L. Rhyman, 2015 .

Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard

P. Ramasami, L. Rhyman, Shëyhaane A. Emambocus, 2020, ACS omega.

Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals

P. Ramasami, N. Sekar, Santosh Katariya, 2018, Journal of Fluorescence.

Determination of Partition Coefficient of Pesticides: A Short Review and Application of DFT Method

P. Ramasami, L. Rhyman, Aradhna Pudaruth, 2021, Emerging Contaminants and Associated Treatment Technologies.

Quantum mechanical study of the syn-anti isomerisation of 2-tellurophenecarboaldehyde: vive la différence.

P. Ramasami, H. Abdallah, L. Rhyman, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Synthesis, Structure, Hirshfeld Surface Analysis, Non-Covalent Interaction, and In Silico Studies of 4-Hydroxy-1-[(4-Nitrophenyl)Sulfonyl]Pyrrolidine-2-Carboxyllic Acid

P. Ramasami, L. Rhyman, B. C. Ogboo, 2023, Journal of Chemical Crystallography.

Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

Y. Choong, P. Ramasami, H. Abdallah, 2018, Physical Sciences Reviews.

Conformation and NH stretching of 1,1-dihalogenoheptan-1-amines [CH₃(CH₂)₅CX₂NH₂; X=F, Cl or Br]: halogen and solvent effects.

P. Ramasami, L. Rhyman, M. Şenyel, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Activation Strain Analyses of Counterion and Solvent Effects on the Ion‐Pair SN2 Reaction of NH2− and CH3Cl

Ponnadurai Ramasami, Jordi Poater, Jalal Z. A. Laloo, 2019, Journal of computational chemistry.

Crystal structure, vibrational spectra and DFT simulations of 2-fluoro-4-bromobenzaldehyde.

H. Fun, P. Ramasami, L. Rhyman, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

4-Mercaptophenylboronic acid: conformation, FT-IR, Raman, OH stretching and theoretical studies.

N. Atar, M. Kaya, P. Ramasami, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies.

H. Fun, P. Ramasami, L. Rhyman, 2015, Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy.

Spectroscopic and DFT studies of 2,4-dichloro-N-phenethylbenzenesulfonamide

Helen P. Kavitha, P. Ramasami, L. Rhyman, 2020 .

Understanding the Intramolecular Diels‐Alder Reactions of N‐Substituted N‐Allyl‐Furfurylamines: An MEDT Study

L. Domingo, M. Ríos‐Gutiérrez, P. Ramasami, 2017 .

Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid

P. Ramasami, N. Kazanci, L. Rhyman, 2017 .

Theoretical study of the interactions between peptide tyrosine tyrosine [PYY (1-36)], a newly identified modulator in type 2 diabetes pathophysiology, with receptors NPY1R and NPY4R

Jia Xin Soong, Yee Ying Lim, Y. Choong, 2021, Hormones.

Spectroscopic and DFT approach for structure property relationship of red emitting rhodamine analogues: A study of linear and nonlinear optical properties

P. Ramasami, N. Sekar, L. Rhyman, 2018 .

ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations

Ponnadurai Ramasami, Jalal Z. A. Laloo, Nassirah Laloo, 2017, Journal of Computer-Aided Molecular Design.

Functionalization of Two-Dimensional Coordination Polymer in Small Organic Matter Removal from Organic Wastewater

P. Ramasami, L. Rhyman, M. Kondo, 2022, Journal of Inorganic and Organometallic Polymers and Materials.

Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study

P. Ramasami, J. Joule, L. Rhyman, 2023, Pure and Applied Chemistry.

Correction: A colorimetric probe for the real-time naked eye detection of cyanide and hydroxide ions in tap water: experimental and theoretical studies.

P. Ramasami, P. Cai, L. Rhyman, 2019, The Analyst.

Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations

P. Ramasami, L. Rhyman, C. Parlak, 2021, Chemical Papers.

Discovery of anti-Ebola drugs: a computational drug repositioning case study

Sona Warrier, Ponnadurai Ramasami, Lydia Rhyman, 2016 .

A density functional theory study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate

L. Domingo, P. Ramasami, J. Joule, 2013 .

Synthesis, characterization, DFT and molecular docking studies of acetone O-((2,5-dichlorophenyl)sulfonyl) oxime

Adem Korkmaz, P. Ramasami, L. Rhyman, 2022 .

ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction‐activation strain model

Ponnadurai Ramasami, Jalal Z. A. Laloo, Nandini Savoo, 2018, J. Comput. Chem..

Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled with polyaniline/graphite counter electrode

P. Ramasami, L. Rhyman, O. Maitera, 2022, Pure and Applied Chemistry.

2, 4-Ditellurouracil and its 5-fluoro derivative: Theoretical investigations of structural, energetics and ADME parameters

P. Ramasami, D. Ndinteh, L. Rhyman, 2017, Comput. Biol. Chem..

DFT Studies of the Photophysical Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives

P. Ramasami, N. Sekar, L. Rhyman, 2015, Journal of Fluorescence.

Thiazole derivatives: Synthesis, characterization, biological and DFT studies

L. Rhyman, Ramasami Ponnadurai, Saravanan Dhandayutham, 2022, Journal of Molecular Structure.

Electrocatalytic performance of a nickel(II) phthalocyanine-carbon nanotube composite towards the detection of Hg2+ ions

P. Ramasami, L. Rhyman, I. Booysen, 2024, Journal of Applied Electrochemistry.