• Benzotriazoles, Benzothiazoles and Trace Elements in an Urban Road Setting in Trondheim, Norway: Re-Visiting the Chemical Markers of Traffic Pollution 

      Asheim, Johannes; Vike-Jonas, Kristine; Gonzalez, Susana V.; Lierhagen, Syverin; Venkatraman, Vishwesh; Veivåg, Inga-Loise S.; Snilsberg, Brynhild; Flaten, Trond Peder; Asimakopoulos, Alexandros (Journal article; Peer reviewed, 2019)
      Road traffic emissions are known to contribute heavily to the pollution in urban environments. The aim of this study was to establish specific traffic pollution markers in an urban road setting based on the occurrence ...
    • Datadrevet Prediksjon av Båndgap for Multielement Krystallinske Materialer 

      Fjeldstad, Christopher Devik (Master thesis, 2019)
      Denne oppgaven undersøker bruken av datadrevet modellering for estimering av båndgap i multielement krystallinske materialer. Modellene ble utviklet gjennom bruk av lineære og ikke-lineære maskinlæringsalgoritmer på et ...
    • DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules 

      Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar Remi (Peer reviewed; Journal article, 2019)
      A general-purpose software package, termed DE Novo OPTimization of In/organic Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is described. Molecules of any element and kind, including ...
    • Designing High-Refractive Index Polymers Using Materials Informatics 

      Venkatraman, Vishwesh; Alsberg, Bjørn Kåre (Journal article; Peer reviewed, 2018)
      A machine learning strategy is presented for the rapid discovery of new polymeric materials satisfying multiple desirable properties. Of particular interest is the design of high refractive index polymers. Our in silico ...
    • Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets 

      Venkatraman, Vishwesh; Colligan, Thomas; Lesica, George; Olson, Daniel; Gaiser, Jeremiah; Copeland, Connor; Wheeler, Travis; Roy, Amitava (Peer reviewed; Journal article, 2022)
      The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods for identification of therapeutic drugs, and in particular has laid bare the need for methods that allow exploration of the full ...
    • Effect of thiophene-based π-spacers on N-arylphenothiazine dyes for dye-sensitized solar cells 

      Almenningen, David Moe; Hansen, Henrik Erring; Vold, Martin Furru; Buene, Audun Formo; Venkatraman, Vishwesh; Sunde, Svein; Hoff, Bård Helge; Gautun, Odd Reidar (Peer reviewed; Journal article, 2021)
      To study the effect of π-spacers on dye performance in DSSC, five novel phenothiazine dyes have been prepared where the number of successive thiophenes in the π-spacer was increased from zero to four. Additionally, a dye ...
    • Establishing Predictive Models for Solvatochromic Parameters of Ionic Liquids 

      Venkatraman, Vishwesh; Kallidanthiyil Chellappan, Lethesh (Journal article; Peer reviewed, 2019)
      The use of ionic liquids (ILs) in applications ranging from catalysis to reaction media in organic synthesis has been successfully demonstrated in several cases. For any given IL application, fundamental properties, such ...
    • FP-ADMET: a compendium of fingerprint-based ADMET prediction models 

      Venkatraman, Vishwesh (Peer reviewed; Journal article, 2021)
      Motivation The absorption, distribution, metabolism, excretion, and toxicity (ADMET) of drugs plays a key role in determining which among the potential candidates are to be prioritized. In silico approaches based on machine ...
    • Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties 

      Kallidanthiyil Chellappan, Lethesh; Venkatraman, Vishwesh; Fiksdahl, Anne; Evjen, Sigvart (Journal article; Peer reviewed, 2019)
      Structurally modified hydroxyl functionalized pyridinium ionic liquids (ILs), liquid at room temperature, were synthesized and characterized. Alkylated N-(2-hydroxyethyl)-pyridinium ILs were prepared from alkylpyridines ...
    • In silico prediction and experimental verification of ionic liquid refractive indices 

      Venkatraman, Vishwesh; Jaganathan, Joshua Raj; Evjen, Sigvart; Kallidanthiyil Chellappan, Lethesh; Fiksdahl, Anne (Journal article; Peer reviewed, 2018)
      Ionic liquids (ILs) have seen increasing use as environmentally friendly solvents in a wide array of applications from energy to pharmaceuticals. Among the many properties of interest, the refractive index, is of considerable ...
    • Local initiation conditions for water autoionization 

      Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre; van Erp, Titus Sebastiaan (Journal article; Peer reviewed, 2018)
      The pH of liquid water is determined by the infrequent process in which water molecules split into short-lived hydroxide and hydronium ions. This reaction is difficult to probe experimentally and challenging to simulate. ...
    • An Open Access Data Set Highlighting Aggregation of Dyes on Metal Oxides 

      Venkatraman, Vishwesh; Lethesh, Kallidanthiyil Chellappan (Peer reviewed; Journal article, 2020)
      The adsorption of a dye to a metal oxide surface such as TiO2, NiO and ZnO leads to deprotonation and often undesirable aggregation of dye molecules, which in turn impacts the photophysical properties of the dye. While ...
    • Phthalate metabolites in harbor porpoises (Phocoena phocoena) from Norwegian coastal waters 

      Rian, May Britt; Vike-Jonas, Kristine; Gonzalez, Susana Villa; Ciesielski, Tomasz Maciej; Venkatraman, Vishwesh; Lindstrøm, Ulf; Jenssen, Bjørn Munro; Asimakopoulos, Alexandros (Journal article; Peer reviewed, 2020)
      The exposure of marine mammals to phthalates has received considerable attention due to the ubiquitous occurrence of these pollutants in the marine environment and their potential adverse health effects. The occurrence of ...
    • Predicting ionic liquid melting points using machine learning 

      Venkatraman, Vishwesh; Evjen, Sigvart; Knuutila, Hanna K; Fiksdahl, Anne; Alsberg, Bjørn Kåre (Journal article; Peer reviewed, 2018)
      The melting point (Tm) of an ionic liquid (IL) is of crucial importance in many applications. The Tm can vary considerably depending on the choice of the anion and cation. This study explores the use of various machine ...
    • Predicting the singlet-triplet energy gap of blue organic light emitting diodes 

      Helmersen, Signe Eva (Master thesis, 2018)
      Structural and experimental data for 60 different blue emitting dyes were collected from a recent review paper. Various 3D molecular descriptors based on energies, charges and geometry were calculated using KRAKENX and ...
    • Prediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania 

      Venkatraman, Vishwesh; Yemene, Amsalu Efrem; De Mello, John Christian (Journal article; Peer reviewed, 2019)
      Dye adsorption on metal-oxide films often results in small to substantial absorption shifts relative to the solution phase, with undesirable consequences for the performance of dye-sensitized solar cells and optical sensors. ...
    • Rapid determination of thyroid hormones in blood plasma from Glaucous gulls and Baikal seals by HybridSPE®-LC-MS/MS 

      Vike-Jonas, Kristine; Villa Gonzalez, Susana; Mortensen, Åse-Karen; Ciesielski, Tomasz Maciej; Farkas, Julia; Venkatraman, Vishwesh; Pastukhov, Mikhail V.; Jenssen, Bjørn Munro; Asimakopoulos, Alexandros (Peer reviewed; Journal article, 2021)
      A rapid hybrid solid phase extraction (HybridSPE®) protocol tailored to liquid chromatography–electrospray ionization tandem mass spectrometry (LC–ESI–MS/MS) analysis, was developed for the determination of four thyroid ...
    • Rapid, comprehensive screening of ionic liquids towards sustainable applications 

      Venkatraman, Vishwesh; Evjen, Sigvart; Kallidanthiyil Chellappan, Lethesh; Raj, Jaganathan Joshua; Knuutila, Hanna K; Fiksdahl, Anne (Peer reviewed; Journal article, 2019)
      A computational screening strategy applied to 8 million synthetically diverse ionic liquids, demonstrates its value for sustainable solvent design. In contrast to previous studies which have largely focused on single ...
    • Synthesis of Novel 3,6-Dithienyl Diketopyrrolopyrrole Dyes by Direct C‒H Arylation 

      Yemene, Amsalu Efrem; Venkatraman, Vishwesh; Almenningen, David Moe; Gautun, Odd Reidar; Hoff, Bård Helge (Peer reviewed; Journal article, 2020)
      Direct C-H arylation coupling is potentially a more economical and sustainable process than conventional cross-coupling. However, this method has found limited application in the synthesis of organic dyes for dye-sensitized ...
    • TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms 

      Abburu, Sailesh; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre (Journal article; Peer reviewed, 2016)
      An evolutionary de novo design method is presented to fine-tune the excitation energies of molecules calculated using time-dependent density functional theory (TD-DFT). The approach is applied to a π-conjugated molecular ...