List of works - Lydia Rhyman

"Smart" Triiodide Compounds: Does Halogen Bonding Influence Antimicrobial Activities?

scientific article published on 10 October 2019

(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.

scientific article published on 28 April 2015

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

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

scientific article published on 9 February 2017

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

scientific article published on 26 February 2015

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

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

scientific article published on 14 February 2015

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

article published in 2013

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

scientific article published on 25 October 2017

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

scientific article published in June 2012

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

scientific article published on 12 January 2012

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

Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN 2 Reaction of NH2- and CH3 Cl

scientific article published on 11 November 2019

An Experience in the Digital Age

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

scientific article published in July 2015

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

scientific article

Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene

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

scientific article published on 12 December 2014

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

Copper(I) Catalyzed [3+2] Cycloaddition Reaction with Mechanistic Disparity: A DFT Study

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

scientific article published on 14 March 2015

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

scientific article published on 26 March 2015

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

scholarly article in RSC Advances, vol. 8 no. 48, 2018

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

scientific article published on 20 June 2015

Diels-Alderase Catalyzing the Cyclization Step in the Biosynthesis of Spinosyn A

scholarly article published 2015

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

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

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

scientific article published on 24 August 2018

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

scientific article published on 17 June 2017

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

scientific article published on 20 July 2017

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

scientific article published on 15 July 2015

Inside Back Cover: Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects (Chem. Eur. J. 13/2016)

article published in 2016

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

scientific article published on 16 February 2016

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

scholarly article by Reza Takjoo et al published 10 May 2012 in Journal of Coordination Chemistry

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

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

scientific article published on 4 November 2010

Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods

scientific article published on 3 July 2015

Sodium Thioether Macrocyclic Chemistry: Remarkable Homoleptic Octathia Coordination to Na+

scientific article published on 27 February 2015

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

scientific article published on 4 January 2017

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

scientific article published on 21 September 2017

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

scholarly article by K.C. Potgieter et al published August 2013 in Polyhedron

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

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

scientific article published on 13 August 2015

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

scientific article published on 06 May 2014

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

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

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

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

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

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

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

scientific article published on 06 February 2019

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

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

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

scientific article published on 31 January 2017

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

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

scholarly article in RSC Advances, vol. 3 no. 2, 2013

List of works by Lydia Rhyman