Personal information

Websites & social links

linkedin

Other IDs

Loop profile: 1347568
ResearcherID: AAW-7361-2020

Keywords

Theoretical and Computational Chemist

Countries

India, United States

Biography

Post Doctoral Researcher

Activities

Collapse all

Employment (1)

Michigan State University: East Lansing, MI, US

Employment
Source: Self-asserted source
Gourhari Jana

Works (50 of 54)

Items per page:
Page 1 of 2

Nitrogen‐Containing Surface Ligands Lead to False Positives for Photofixation of N2 on Metal Oxide Nanocrystals: An Experimental and Theoretical Study

Advanced Functional Materials
2025-01 | Journal article
DOI: 10.1002/adfm.202413319
Contributors: Daniel Maldonado‐Lopez; Po‐Wei Huang; Karla R. Sanchez‐Lievanos; Gourhari Jana; Jose L. Mendoza‐Cortes; Kathryn E. Knowles; Marta C. Hatzell
Source: check_circle
Crossref

Unveiling the mechanisms of epoxide polymerization with N–Al adduct catalysts: a comprehensive experimental and theoretical investigation

Polymer Chemistry
2023 | Journal article
DOI: 10.1039/D3PY00482A
Contributors: Niloofar Safaie; Austin Rodriguez; Gourhari Jana; Jessica Smak; Jose L. Mendoza-Cortes; Robert C. Ferrier
Source: check_circle
Crossref

Structure and stability of the sH binary hydrate cavity and host‐guest versus guest‐guest interactions therein: A DFT approach

Journal of Computational Chemistry
2023-06-05 | Journal article
DOI: 10.1002/jcc.27102
Contributors: Sukanta Mondal; Gourhari Jana; Hemant K. Srivastava; Garikapati N. Sastry; Pratim Kumar Chattaraj
Source: check_circle
Crossref

Synthesis of β-Amino Alcohols from Value-Added Plant-Polyphenols Using ACC as a Green Reaction Medium and Mechanistic Study from DFT Analysis

Polycyclic Aromatic Compounds
2023-04-21 | Journal article
DOI: 10.1080/10406638.2022.2069136
Contributors: Kaushik Misra; Bipasa Halder; Flora Banerjee; Gourhari Jana; Himadri Sekhar Maity; Aditya Balasaheb Kachave; Ahindra Nag
Source: check_circle
Crossref

Thermodynamics, Kinetics, and Optical Properties of Rotaxane: A First-Principles Molecular Dynamics Study

The Journal of Physical Chemistry A
2023-03-30 | Journal article
DOI: 10.1021/acs.jpca.2c07774
Contributors: Gourhari Jana; Jose L. Mendoza-Cortes
Source: check_circle
Crossref

A new set of thermochemically stable nitrile and isonitrile insertion compounds with their possible trapping at ambient temperature

Cyanide: Occurrence, Applications and Toxicity
2022 | Book chapter
Source: Self-asserted source
Gourhari Jana

Possible catalytic activity of N,N-Coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: A computational study”

Proc.Indian Natl. Sci. Acad.
2022 | Conference paper
Source: Self-asserted source
Gourhari Jana

Can superalkalis and superhalogens improve the efficacy of redox reactions?

Chemical Physics Letters
2021 | Journal article
Source: Self-asserted source
Gourhari Jana

Determination of Stable Structure of a Cluster using Convolutional Neural Network and Particle Swarm Optimization

Theor. Chem. Acc.
2021 | Journal article
Source: Self-asserted source
Gourhari Jana

Generation of Global Minimum Energy Structures using Machine Learning Technique

Generation of Global Minimum Energy Structures using Machine Learning Technique
2021 | Book chapter
Source: Self-asserted source
Gourhari Jana

H2 Adsorption by Noble Gas Insertion compounds: A Computational Study

Journal of the Indian Chemical Society
2021 | Journal article
Source: Self-asserted source
Gourhari Jana

Hyperbranched CdS Nanodendrite for Peroxide-free Photochemical Benzene Hydroxylation and Water Reduction

Journal of Materials Chemistry C
2021 | Journal article
Source: Self-asserted source
Gourhari Jana

Self-healable functional polymers based on Diels–Alder ‘click chemistry’ involving substituted furan and triazolinedione derivatives: a simple and very fast approach

Polymer Chemistry
2021 | Journal article
DOI: 10.1039/D1PY00910A
Contributors: Prantik Mondal; Gourhari Jana; Tuhin Subhra Pal; Pratim K. Chattaraj; Nikhil K. Singha
Source: check_circle
Crossref

XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng-C/F and Ng-N Bonds and Possible Isomerization therein

The Journal of Physical Chemistry A
2021 | Journal article
Source: Self-asserted source
Gourhari Jana

A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

Structural Chemistry
2020 | Journal article
DOI: 10.1007/s11224-020-01527-7
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Do the Ni binding modes on C12N12 cluster influence its H2 trapping capability?

Advanced Materials Letters
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

Ecotoxicological QSARs

2020 | Book
Source: Self-asserted source
Gourhari Jana

Effect of Substitution on the Bonding in He Dimer Confined within Dodecahedrane: A Computational Study

J. Comput. Chem.
2020 | Journal article
DOI: 10.1002/jcc.26403
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Fast “ES-Click” Reaction Involving Furfuryl and Triazolinedione Functionalities toward Designing a Healable Polymethacrylate

Macromolecules
2020 | Journal article
DOI: 10.1021/acs.macromol.0c00742
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Integrating Firefly Algorithm with Density Functional Theory for Global Optimization of Al42- Clusters

Theoretical Chemistry Accounts
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

Intriguing Structural, Bonding and Reactivity Features in Some Beryllium Containing Complexes

Phys. Chem. Chem. Phys
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

Ligand stabilized transient “MNC” and its influence on MNC→ MCN isomerization process: a computational study (M= Cu, Ag, and Au)

Theoretical Chemistry Accounts
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

Low operating voltage organic field-effect transistors with gelatin as a moisture-induced ionic dielectric layer: the issues of high carrier mobility

ACS Applied Materials & Interfaces
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

NEVAE: A Deep Generative Model for Molecular Graphs

Journal of Machine Learning Research
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

rsc. li/pccp

Phys. Chem. Chem. Phys
2020 | Journal article
Source: Self-asserted source
Gourhari Jana

Studies on Electronic Structure and Bonding in Some Weakly Bound Systems

2020 | Dissertation or Thesis
Source: Self-asserted source
Gourhari Jana

Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors

International Journal of Quantum Chemistry
2020-03-15 | Journal article
DOI: 10.1002/qua.26097
Contributors: Gourhari Jana; Ranita Pal; Shamik Sural; Pratim Kumar Chattaraj
Source: check_circle
Crossref

A new healable polymer material based on ultrafast Diels–Alder ‘click’ chemistry using triazolinedione and fluorescent anthracyl derivatives: a mechanistic approach

Polymer Chemistry
2019 | Journal article
DOI: 10.1039/C9PY00499H
Contributors: Prantik Mondal; Gourhari Jana; Prasanta Kumar Behera; Pratim Kumar Chattaraj; Nikhil K. Singha
Source: check_circle
Crossref

An In Silico QSAR Model Study using Electrophilicity as a Possible Descriptor against T. brucei

International Journal of Chemoinformatics and Chemical Engineering
2019 | Journal article
Source: Self-asserted source
Gourhari Jana

An Intramolecular Charge Transfer Induced Fluorescent Chemosensor for Selective Detection of Mercury (II) and its Self-Turn-On Inside Live Cells at Physiological pH

ChemistrySelect
2019 | Journal article
Source: Self-asserted source
Gourhari Jana

Application Of Optimization Algorithms In Chemistry

2019 | Other
Source: Self-asserted source
Gourhari Jana

How Far Can One Push The Noble Gases Towards Bonding?: A Personal Account

Molecules Review
2019 | Journal article
DOI: 10.3390/molecules24162933
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Microsolvation of lithium--phosphorus double helix: A DFT study

Theoretical Chemistry Accounts
2019 | Journal article
Source: Self-asserted source
Gourhari Jana

Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3-6, 10)

Front. Chem.
2019 | Journal article
Source: Self-asserted source
Gourhari Jana

NEVAE: A Deep Generative Model for Molecular Graphs

Proceedings of the AAAI Conference on Artificial Intelligence
2019 | Conference paper
Source: Self-asserted source
Gourhari Jana

Quantitative Structure - Toxicity Relationship: An “In Silico Study” using Electrophilicity and Hydrophobicity as Descriptors

Int J Quantum Chem
2019 | Journal article
Source: Self-asserted source
Gourhari Jana

Quantitative structure-toxicity relationship models based on hydrophobicity and electrophilicity

Ecotoxicological QSARs
2019 | Book chapter
Source: Self-asserted source
Gourhari Jana

The role of viscosity on various dynamical processes of different fluorophores in ionic liquid-cosolvent mixtures: A femtosecond fluorescence upconversion study

Photochemical & Photobiological Sciences
2019 | Journal article
Source: Self-asserted source
Gourhari Jana

Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom

ChemistryOpen
2019-02 | Journal article
DOI: 10.1002/open.201800257
Contributors: Sudip Pan; Gourhari Jana; Gabriel Merino; Pratim K. Chattaraj
Source: check_circle
Crossref

A Machine Learning Technique towards Generating Minimum Energy Structures of Small Boron Clusters

Int. J. Quantum Chem.
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study

Chemical Physics Letters
2018 | Journal article
DOI: 10.1016/j.cplett.2017.11.054
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Adsorption of Molecular Hydrogen on Lithium--Phosphorus Double-Helices

J. Phys. Chem. C
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

Analyzing Torquoselectivity in a Series of Unusual Ring-Opening Reactions through Bond Reactivity Indices and the Adaptive Natural Density Partitioning method

Int. J. Quantum Chem.
2018 | Journal article
DOI: 10.1002/qua.25778
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Cyanide-Isocyanide Isomerization: Stability and Bonding in Noble Gas Inserted Metal Cyanides (Metal = Cu, Ag, Au)

Physical Chemistry Chemical Physics
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

Frontispiece: Stable NCNgNSi (Ng= Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

Chemistry--A European Journal
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

Hydrogen storage in lithium adsorbed and polylithiated (OLi 2) heteroatom (B, N) modified (2, 2) $γ$-graphyne nanotube and its CO sensing potential: A computational study

J. Indian Chem. Soc
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure--toxicity relationship

Chem Biol Drug Des.
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

Noble gas inserted metal acetylides (metal= Cu, Ag, Au)

The Journal of Physical Chemistry A
2018 | Journal article
DOI: 10.1021/acs.jpca.8b05404
Source: Self-asserted source
Gourhari Jana
grade
Preferred source (of 2)‎

Noble-Noble Strong Union: Gold at its Best to Make a Bond with a Noble Gas Atom

ChemistryOpen Review
2018 | Journal article
Source: Self-asserted source
Gourhari Jana

Stable NCNgNSi (Ng= Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

Chemistry-A European Journal,2018
2018 | Journal article
Source: Self-asserted source
Gourhari Jana
Items per page:
Page 1 of 2

Peer review (4 reviews for 2 publications/grants)

Review activity for Chemical physics. (2)
Review activity for IEEE transactions on signal processing : (2)
How many people are using ORCID?