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Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy
Agarwal, Sheena
;
Mehta, Shweta
;
Joshi, Kavita
(
Royal Society of Chemistry
,
2023-01-02
)
Copolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2
Kochreka, Sachin
;
Kalekar, Ajit
;
Mehta, Shweta
;
Damlin, Pia
;
Salomaki, Mikko
;
Granroth, Sari
;
Meltola, Niko
;
Joshi, Kavita
;
Kvarnstrom, Carita
(
Royal Society of Chemistry
,
2023-01-02
)
From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study
Mehta, Shweta
;
Joshi, Kavita
(
Elsevier
,
2023-01-02
)
Electronic fingerprints for diverse interactions of methanol with various Zn-based systems
Mehta, Shweta
(
Wiley VCH
,
2023-01-02
)
Mixed metal oxide: A new class of catalyst for methanol activation
Mehta, Shweta
;
Agarwal, Sheena
;
Kenge, Nivedita
;
Mekala, Siva Prasad
;
Patil, Vipul
;
Raja, T.
;
Joshi, Kavita
(
Elsevier
,
2023-01-02
)
Investigating interaction of methanol with various surfaces by employing periodic density functional theory
Mehta, Shweta
(
CSIR-National Chemical Laboratory, Pune
,
2023-01
)
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Author
Mehta, Shweta (6)
Joshi, Kavita (4)
Agarwal, Sheena (2)
Damlin, Pia (1)
Granroth, Sari (1)
Kalekar, Ajit (1)
Kenge, Nivedita (1)
Kochreka, Sachin (1)
Kvarnstrom, Carita (1)
Mekala, Siva Prasad (1)
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Subject
Density Functional Theory (2)
Methanol (2)
Artificial Intelligence (1)
Electrochemical (1)
Electronic fingerprints (1)
Electropolymerization (1)
Metal Clusters (1)
Methanol Interaction (1)
Periodic Density (1)
Physical and Material Chemistry (1)
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Date Issued
2023 (6)
Has File(s)
Yes (6)