P. Ramasami

发表

Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)

J. Murray, P. Politzer, Ashwini Bundhun, 2013, Journal of Molecular Modeling.

Innovative technologies for chemical security

M. Zina, F. Trifiró, P. Ramasami, 2018, Chemistry International.

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.

Emerging Trends in Chemical Sciences

P. Ramasami, H. Wah, M. G. Bhowon, 2018 .

Exploring new species on the [H, S, Se, Cl] potential energy surface

Naziah B. Jaufeerally, P. Ramasami, F. R. Ornellas, 2013 .

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.

Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7-arlstyrylimidazo[1,2-A]pyridine: spectroscopic and computational methods

P. Ramasami, N. Sekar, S. D. Jadhav, 2018, Physical Sciences Reviews.

Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations

P. Ramasami, H. Abdallah, H. M. Salim, 2018, IOP Conference Series: Materials Science and Engineering.

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.

MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

P. Ramasami, C. Parlak, Ö. Alver, 2018 .

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 .

Novel germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I and CN) - structures and energetics. Comparison with the first synthetic successes.

Naziah B. Jaufeerally, H. Schaefer, P. Ramasami, 2014, Dalton transactions.

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 .

Synthesis, structural, thermal, Hirshfeld surface and DFT studies on a new hybrid compound: bis[4-(dimethylamino)pyridinium] tetrachloridomanganate(II)

P. Ramasami, S. Bouacida, I. Alswaidan, 2020 .

Unveiling the structural and electronic properties of the neutral and anionic gallium sulfide clusters

P. Ramasami, H. Abdallah, E. Archibong, 2013, Structural Chemistry.

Conformational behaviour of 1,2-dichloroethane and 1,2-dibromoethane: 1H-NMR, IR, refractive index and theoretical studies

P. Ramasami, Raj K. Sreeruttun, R. K. Sreeruttun, 2006 .

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

H. Schaefer, Z. Shuai, P. Blowers, 2013 .

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.

Journey through the potential energy surfaces for the isomerization and decomposition reactions of the telluroformaldehyde analogues: H2A═Te and HFA═Te (A = C, Si, and Ge).

Naziah B. Jaufeerally, H. Schaefer, P. Ramasami, 2013, The journal of physical chemistry. A.

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 study of Te(CN)2, Te(CN)(NC), and Te(NC)2 and their isomerizations

J. Murray, Ashwini Bundhun, P. Ramasami, 2013, Structural Chemistry.

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.

Germylenes: structures, electron affinities, and singlet-triplet gaps of the conventional XGeCY(3) (X = H, F, Cl, Br, and I; Y = F and Cl) species and the unexpected cyclic XGeCY(3) (Y = Br and I) systems.

H. Schaefer, Ashwini Bundhun, P. Ramasami, 2010, The journal of physical chemistry. A.

Synthesis of novel styryl derivatives from 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde, study of their photophysical properties and TD-DFT computations

P. Ramasami, N. Sekar, Vikas Padalkar, 2014 .

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 .

Probing the structural and electronic properties of doped gallium oxide and sulfide, M(GaX2)2 where M = alkali or coinage metal; X = O, S

H. Fun, P. Ramasami, I. Alswaidan, 2015 .

Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods

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

Interaction between doped C60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

P. Ramasami, M. Şenyel, C. Parlak, 2018, Main Group Metal Chemistry.

Density functional theory study on the adsorption of valproic acid to doped fullerenes

P. Ramasami, M. Şenyel, C. Parlak, 2018, Main Group Metal Chemistry.

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.

The structures and vibrational spectra of the methyl halide dimers. An ab initio study

T. Ford, P. Ramasami, 2016 .

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.

First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, AlxSby (x + y = 3, 5), clusters

P. Ramasami, H. Abdallah, E. Archibong, 2013 .

Dicyanogermylenes: a tale of isomers and interconversions.

H. Schaefer, P. Gaspar, Ashwini Bundhun, 2012, Inorganic chemistry.

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 .

An ab initio molecular orbital study of the complexes formed between silicon tetrafluoride and some Lewis bases

T. Ford, P. Ramasami, 2010 .

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.

Theoretical insights of the drug-drug interaction between favipiravir and ibuprofen: a DFT, QTAIM and drug-likeness investigation

P. Ramasami, C. Parlak, Ö. Alver, 2022, Journal of biomolecular structure & dynamics.

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

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

Sensor application of doped C60 fullerenes in detection of 1-(3-trifluoromethylphenyl)piperazine as an alternative to ecstasy

P. Ramasami, M. Şenyel, C. Parlak, 2019, Main Group Metal Chemistry.

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.

Stannylenes: structures, electron affinities, ionization energies, and singlet-triplet gaps of SnX2/SnXY and XSnR/SnR2/RSnR′ species (X; Y = H, F, Cl, Br, I, and R; R' = CH3, SiH3, GeH3, SnH3).

H. Schaefer, P. Gaspar, Ashwini Bundhun, 2012, Inorganic chemistry.

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

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

Chalcogen-bonded complexes of some carbon dioxide analogues

T. Ford, P. Ramasami, 2014 .

Structural, energetic and vibrational properties of some van der Waals complexes of CO2, OCS and OCSe

T. Ford, P. Ramasami, 2014 .

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 .

Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

M. Kaya, P. Ramasami, C. Parlak, 2019, Main Group Metal Chemistry.

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 .

On the molecular and electronic structure of GaO4

P. Ramasami, E. Archibong, 2011 .

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.

Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study

T. Ford, P. Ramasami, 2022, Journal of Molecular Modeling.

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.

Rotational barrier, energy difference and thermodynamic parameters of 2-furoylfluoride, its sulfur and selenium analogues in the gas and solution phases: A theoretical study

P. Ramasami, H. Abdallah, 2009 .

Theoretical study of 2-selenophenecarboaldehyde in the gas and solution phases: Rotational barrier, energy difference and thermodynamic parameters

P. Ramasami, 2009 .

Simultaneous remediation of polycyclic aromatic hydrocarbon and heavy metals in wastewater with zerovalent iron-titanium oxide nanoparticles (ZVI-TiO2)

P. Ramasami, T. Osobamiro, P. Mensah, 2022, Physical Sciences Reviews.

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.

Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine

P. Ramasami, C. Parlak, Ö. Alver, 2016 .

Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide and Its Neodymium(III) and Thallium(III) Complexes

P. Ramasami, L. N. Obasi, U. S. Oruma, 2017, Molecules.

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.

Density functional theory study of the carbon chains CnX, CnX+ and CnX- (X = O and Se; n = 1–10)

Ashwini Bundhun, P. Ramasami, 2010 .

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.

Solvent Extraction and Spectrophotometric Determination of Palladium(II) Using P-Methylphenyl Thiourea as a Complexing Agent

P. Ramasami, B. Zaware, S. Kuchekar, 2017 .

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.

TDDFT Investigation of the Electronic Structures and Photophysical Properties of Fluorescent Extended Styryl Push-Pull Chromophores Containing Carbazole Unit

P. Ramasami, N. Sekar, V. Patil, 2013, Journal of Fluorescence.

An ab initio study of the structural, vibrational and electronic properties of some tetrel-bonded complexes of methane and tetrafluoromethane

T. Ford, P. Ramasami, 2023, Computational and Theoretical Chemistry.

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.

Novel triazine-functionalized tetra-imidazolium hexafluorophosphate salt: Synthesis, crystal structure and DFT study

M. Kadhim, P. Ramasami, Frederick P. Malan, 2019 .

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.

Toward unsaturated stannylenes Y2ZSn: and related compounds with triplet electronic ground states

H. Schaefer, P. Gaspar, Ashwini Bundhun, 2016 .

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.

Synthesis, Biological Evaluation and Molecular Docking Studies of 6-Aryl-2-Styrylquinazolin-4(3H)-Ones

Y. Choong, M. Mphahlele, P. Ramasami, 2015, Molecules.

DFT study of the molecular structures, infrared and Raman spectra of 1,5-dichloropenta-1,4-diyn-3-one, 1,5-dibromopenta- 1,4-diyn-3-one, 1,5-diiodopenta-1,4-diyn-3-one, their sulfur, and selenium analogues

P. Ramasami, 2008 .

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.

Chemistry for Sustainable Development

P. Ramasami, R. Ramessur, K. Wah, 2012 .

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 .

Evaluation of some amino benzoic acid and 4-aminoantipyrine derived Schiff bases as corrosion inhibitors for mild steel in acidic medium: Synthesis, experimental and computational studies

El-Sayed M. Sherif, E. Ebenso, P. Ramasami, 2020 .

Chemistry for a Clean and Healthy Planet

P. Ramasami, H. Wah, M. G. Bhowon, 2019 .

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 .

Synthesis, crystal structure, experimental and theoretical investigations of 3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one

A. Ullah, Y. Umar, P. Ramasami, 2017 .

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 .

Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species

Naziah B. Jaufeerally, P. Ramasami, H. Abdallah, 2012, Theoretical Chemistry Accounts.

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 .

First Principle Study of the Anti- and Syn-Conformers of Thiophene-2-Carbonyl Fluoride and Selenophene-2-Carbonyl Fluoride in the Gas and Solution Phases

Ponnadurai Ramasami, Hassan H. Abdallah, P. Ramasami, 2009, ICCS.

Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Chloroethane and Solvent Effects

Ponnadurai Ramasami, P. Ramasami, 2007, International Conference on Computational Science.

Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Iodoethane and Solvent Effects

P. Ramasami, 2007 .

Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Fluoro-2-Haloethanes CH2F-CH2X (X=Cl, Br, I) by Ab Initio and Density Functional Methods: Absence of Gauche Effect

Ponnadurai Ramasami, P. Ramasami, 2006, International Conference on Computational Science.

Density functional study of the molecular structures, infrared and Raman spectra of carbon suboxide, its sulfur and selenium analogues

P. Ramasami, 2007 .

Experimental FTIR and theoretical investigation of the molecular structure and vibrational spectra of acetanilide using DFT and dispersion correction to DFT

Nedal Y. Abu-Thabit, P. Jerabek, Y. Umar, 2019, Journal of Theoretical and Computational Chemistry.

ESIPT inspired fluorescent 2-(4-benzo(d)oxazol-2-yl)naphtho(1,2-d)oxazol-2-yl) phenol: experimental and DFT based approach to photophysical properties

P. Ramasami, N. Sekar, V. Patil, 2013 .

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 .

Theoretical Study of the Gauche and Trans Conformers of SiH2X–CH2X, SiH2F–CH2Y and SiH2Y–CH2F (X = F, Cl, Br, I and Y = Cl, Br, I) in the Gas and Solution Phases

P. Ramasami, H. Abdallah, Benazir Bhonoah, 2011 .

Solubilities of Amino Acids in Water and Aqueous Sodium Sulfate and Related Apparent Transfer Properties

P. Ramasami, 2002 .

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..

Theoretical and experimental study of infrared spectral data of 2-bromo-4-chlorobenzaldehyde

P. Ramasami, C. Parlak, 2020, SN Applied Sciences.

Crystallizing Ideas – The Role of Chemistry

P. Ramasami, H. Wah, M. G. Bhowon, 2016 .

An ab initio study of some hydrogen-bonded complexes of chloroform and bromoform: red-shifted or blue-shifted hydrogen bonds?

T. Ford, P. Ramasami, 2020, Theoretical Chemistry Accounts.

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.

Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

P. Ramasami, C. Parlak, Ö. Alver, 2018 .

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

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

Solvent extraction separation and spectrophotometric determination of ruthenium(III) with p-methylphenyl thiourea: sequential separation of ruthenium, osmium and iron

P. Ramasami, S. Kuchekar, S. D. Bhumkar, 2020, Separation Science and Technology.

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 .

A theoretical gas phase study of the molecular structures and vibrational spectra of novel penta-1,4-diyne-3-thioketone and penta-1,4-diyne-3-selenoketone

P. Ramasami, 2006 .

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 .

Mechanism and Thermodynamic Parameters of Paternὸ-Büchi Reaction of Benzene and Furan: DFT Study

P. Ramasami, H. Abdallah, H. M. Salim, 2018, 2018 International Conference on Advanced Science and Engineering (ICOASE).

Performance of theoretical methods and basis sets on the molecular structure, atomisation and ionisation energies, electron affinity, and vibrational spectrum of silylene

P. Ramasami, Farheen Shenaz Kinoo, 2007 .

Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum

P. Ramasami, O. Oloba-Whenu, T. B. Ogunbayo, 2019, Journal of Molecular Modeling.

Molecular structure, atomization energy, ionization energy, electron affinity and vibrational spectrum of SiX2 (X = F, Cl, Br, I) by theoretical methods

P. Ramasami, Farheen Shenaz Kinoo, 2008 .

Structures and vibrational spectroscopic parameters of selenoxopropanedinitrile and selenoxosilanedicarbonitrile: Theoretical study based on density functional theory method

P. Ramasami, 2009 .

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

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

Partial molal volumes and adiabatic compressibilities of transfer of glycine and dl -alanine from water to aqueous sodium sulfate at 288.15, 298.15 and 308.15 K

P. Ramasami, 1997 .

Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard

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

The alkylethynyl radicals, CCCnH2n + 1 (n = 1−4), and their anions

Paul von Ragué Schleyer, Ponnadurai Ramasami, Chaitanya S. Wannere, 2005 .

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.

Advice from the Scientific Advisory Board of the Organisation for the Prohibition of Chemical Weapons on isotopically labelled chemicals and stereoisomers in relation to the Chemical Weapons Convention

M. Zina, F. Trifiró, P. Ramasami, 2018, Pure and Applied Chemistry.

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.

Rotational barrier and thermodynamical parameters of furfural, thiofurfural, and selenofurfural in the gas and solution phases: theoretical study based on density functional theory method

P. Ramasami, H. Ashish, 2008 .

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.

Chemistry: The Key to our Sustainable Future

Ponnadurai Ramasami, Sabina Jhaumeer-Laulloo, Minu G. Bhowon, 2014 .

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.

Chalcogen-bonded complexes. Selenium-bound adducts of NH3, H2O, PH3, and H2S with OCSe, SCSe, and CSe2

T. Ford, P. Ramasami, 2015, Journal of Molecular Modeling.

Chemical and near-infrared determination of moisture, fat and protein in tuna fishes

Ponnadurai Ramasami, Sabina Jhaumeer-Laulloo, P. Ramasami, 2007 .

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.

Electronic structures of Al4As, Ga4As and their anions

P. Ramasami, H. Abdallah, E. Archibong, 2009 .

Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I)

T. Ford, P. Ramasami, 2019, Journal of Molecular Modeling.

An ab initio study of some binary complexes containing methyl fluoride and difluoromethane: red-shifting and blue-shifting hydrogen bonds

T. Ford, P. Ramasami, 2018 .

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.

A comparative DFT study of tetracyanoquinodimethane and its difluoro and tetrafluoro analogs

S. Haque, Y. Umar, P. Ramasami, 2021 .

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.

Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights

P. Ramasami, H. Abdallah, E. Archibong, 2011 .

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

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

Ga2Te3 and Ga3Te2 clusters: understanding their structures, vibrational and energetic features using DFT and ab initio methods

P. Ramasami, H. Abdallah, E. Archibong, 2012, Journal of Materials Science.

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

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

Structures and electron detachment energies of Ga2S3- and Ga3S2-

P. Ramasami, E. Archibong, Neelum Seeburrun, 2008 .

Mono and digallium selenide clusters as potential superhalogens

P. Ramasami, E. Archibong, Neelum Seeburrun, 2015, Journal of Molecular Modeling.

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

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

Geometric and electronic structure of AlO4 and AlO4

Ponnadurai Ramasami, P. Ramasami, Edet F. Archibong, 2009 .

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

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

A comprehensive spectroscopic and computational investigation of intramolecular proton transfer in the excited states of 2-(2′-hydroxyphenyl) benzoxazole and its derivatives

P. Ramasami, N. Sekar, Vikas Padalkar, 2014 .

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.

Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge)

Naziah B. Jaufeerally, P. Jerabek, G. Frenking, 2014, Journal of Molecular Modeling.

A comparative ab initio study to investigate the rich structural variety and electronic properties of GamTen (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

H. Fun, P. Ramasami, I. Alswaidan, 2015 .

Density functional theory and ab initio studies of the structure and energetics of digallium tetraoxide, Ga2O4, in the gas phase.

P. Ramasami, H. Abdallah, Neelum Seeburrun, 2012, The journal of physical chemistry. A.

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 .

Chemistry Education in the ICT Age

Ponnadurai Ramasami, Sabina Jhaumeer-Laulloo, P. Ramasami, 2009 .

Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors

T. Puzyn, G. Melagraki, A. Afantitis, 2021, Structural Chemistry.

Ab initio studies of some hydrogen-bonded complexes of fluoroform – Evidence for blue-shifted behaviour

T. Ford, P. Ramasami, 2012 .

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.

A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2′-Hydroxyphenyl) Imidazole Derivatives

P. Ramasami, N. Sekar, Vikas Padalkar, 2013, Journal of Fluorescence.

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.

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Y. Umar, P. Ramasami, C. Parlak, 2019, Main Group Metal Chemistry.

First principle study of the trans and gauche rotamers of 1, 2dihalogenodisilanes (XSiH2SiH2X; X=F, Cl, Br and I) in vacuum

Ponnadurai Ramasami, P. Ramasami, 2010, ICCS.

Gas phase study of the trans and gauche rotamers of 1,2-dicyanoethane, novel 1,2-dicyanodisilane and cyano(cyanomethyl)silane by ab initio and density functional methods.

P. Ramasami, 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Interaction between escitalopram and ibuprofen or paracetamol: DFT and molecular docking on the drug-drug interactions.

P. Ramasami, C. Parlak, Ö. Alver, 2023, Journal of biomolecular structure & dynamics.

Partial molar volumes and adiabatic compressibilities at infinite dilution of aminocarboxylic acids and glycylglycine in water and aqueous solutions of sodium sulphate at (288.15, 298.15 and 308.15) K

P. Ramasami, R. Kakkar, 2006 .

Ab initio studies of the vibrational spectra of some hydrogen-bonded complexes of fluoroacetylene

T. Ford, P. Ramasami, 2010 .

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

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

First Principle Attempt towards the Thermodynamic Stability of Telluroformaldehyde and its Heavier Analogs: H(2-n)X(n)A=Te (X=H, F, Cl and Br; A=C, Si and Ge; n=0-2)

Ponnadurai Ramasami, Naziah B. Jaufeerally, P. Ramasami, 2013, ICCS.

Advice from the Scientific Advisory Board of the Organisation for the Prohibition of Chemical Weapons on riot control agents in connection to the Chemical Weapons Convention

M. Zina, F. Trifiró, P. Ramasami, 2018, RSC advances.

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.

A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2′-Hydroxyphenyl) Imidazole Derivatives

P. Ramasami, N. Sekar, Vikas Padalkar, 2013, Journal of Fluorescence.

TD-DFT Study of Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(1, 3-benzothiazol-2-yl)-5-(N, N-diethylamino)Phenol with Benzoxazole and Benzimidazole Analogues

Ponnadurai Ramasami, Vikas Padalkar, Nagaiyan Sekar, 2013, ICCS.

Excited state intramolecular proton transfer of 2-(2′,6′-dihydroxyphenyl)benzoxazole: Insights using computational methods

P. Ramasami, N. Sekar, Vinod D. Gupta, 2014 .

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.

M. Zina, F. Trifiró, P. Ramasami, 2018, Pure and Applied Chemistry.

Virtual screening, MMGBSA, and molecular dynamics approaches for identification of natural products from South African biodiversity as potential Onchocerca volvulus pi-class glutathione S-transferase inhibitors

P. Ramasami, Gouet Bebga, Tchuifon Tchuifon Donald Raoul, 2024, Heliyon.

Ab initio studies of the properties of some halogen-bonded complexes of ammonia, water, phosphine and hydrogen sulphide

Ponnadurai Ramasami, T. Ford, P. Ramasami, 2012 .