List of works - Muthuramalingam Prakash

Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters

scientific article

Ab Initio and DFT Studies on CO2 Interacting with Zn(q+)-Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models.

scientific article published on 20 January 2016

Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface

scientific article published on 21 December 2018

Antiviral activities of natural compounds and ionic liquids to inhibit the Mpro of SARS-CoV-2: a computational approach

scientific article published on 28 January 2022

Benzene-water (BZWn (n = 1-10)) clusters

scientific article

Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction

scientific article published on 01 June 2014

Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods.

scientific article

Density Functional Theory Studies on Zeolitic Imidazolate Framework-8 and Ionic Liquid-Based Composite Materials

scientific article published on 05 December 2019

Determination of 13C chemical shift anisotropy tensors and molecular order of 4-hexyloxybenzoic acid

scientific article published on 06 July 2012

Insights on the interaction of Zn2+ cation with triazoles: Structures, bonding, electronic excitation and applications.

scientific article published on 6 December 2017

Microscopic investigations of site and functional selectivity of triazole for CO2 capture and catalytic applications

scientific article published on 24 October 2016

Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study

scientific article published on 09 July 2019

Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study

scientific article published on 9 December 2014

Stepwise hydration of protonated carbonic acid: a theoretical study.

scientific article published in November 2009

Structural characterization and molecular order of rodlike mesogens with three- and four-ring core by XRD and 13C NMR spectroscopy.

scientific article published on 29 April 2013

Structure, Spectroscopy, and Bonding within the Zn(q+)-Imidazole(n) (q = 0, 1, 2; n = 1-4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn-Enzymes

scientific article published on 13 November 2015

Structure, stability and spectral signatures of monoprotic carborane acid-water clusters (CBW(n), where n = 1-6)

scientific article published on 03 November 2011

Studies on the structure, stability, and spectral signatures of hydride ion-water clusters

scientific article published on 01 December 2011

The first microsolvation step for furans: New experiments and benchmarking strategies

scientific article published on 01 April 2020

Theoretical Insights into the Role of Water Molecules in the Guanidinium-Based Protein Denaturation Process in Specific to Aromatic Amino Acids

scientific article published on 07 February 2019

Twisted Eigen Can Induce Proton Transfer at a Hydrophobic-Hydrophilic Interface

scientific article published on 07 April 2020

List of works by Muthuramalingam Prakash

Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters

Ab Initio and DFT Studies on CO2 Interacting with Zn(q+)-Imidazole (q=0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models.

Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface

Antiviral activities of natural compounds and ionic liquids to inhibit the Mpro of SARS-CoV-2: a computational approach

Benzene-water (BZWn (n = 1-10)) clusters

Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: competition between σ H-bond and π stacking interaction

Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods.

Density Functional Theory Studies on Zeolitic Imidazolate Framework-8 and Ionic Liquid-Based Composite Materials

Determination of 13C chemical shift anisotropy tensors and molecular order of 4-hexyloxybenzoic acid

Insights on the interaction of Zn2+ cation with triazoles: Structures, bonding, electronic excitation and applications.

Microscopic investigations of site and functional selectivity of triazole for CO2 capture and catalytic applications

Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study

Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study

Stepwise hydration of protonated carbonic acid: a theoretical study.

Structural characterization and molecular order of rodlike mesogens with three- and four-ring core by XRD and 13C NMR spectroscopy.

Structure, Spectroscopy, and Bonding within the Zn(q+)-Imidazole(n) (q = 0, 1, 2; n = 1-4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn-Enzymes

Structure, stability and spectral signatures of monoprotic carborane acid-water clusters (CBW(n), where n = 1-6)

Studies on the structure, stability, and spectral signatures of hydride ion-water clusters

The first microsolvation step for furans: New experiments and benchmarking strategies

Theoretical Insights into the Role of Water Molecules in the Guanidinium-Based Protein Denaturation Process in Specific to Aromatic Amino Acids

Twisted Eigen Can Induce Proton Transfer at a Hydrophobic-Hydrophilic Interface