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1
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
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Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study

Waddar, Balachandar ; Gandi, Suman ; Parne, Saidi Reddy ; Chari, Vishnu Rama ; Prasanth, Gurusiddappa R.

Journal of molecular modeling, 2024-05, Vol.30 (5), p.118-118 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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2
Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets
Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets
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Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets

Hassan, Abrar U. ; Sumrra, Sajjad H. ; Mohyuddin, Ayesha ; Nkungli, Nyiang K. ; Alhokbany, Norah

Journal of molecular modeling, 2024-05, Vol.30 (5), p.126-126 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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3
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
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DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes

Ahmed, Mukhtar ; Malhotra, Sumit Sahil ; Yadav, Oval ; Monika ; Saini, Charu ; Sharma, Neha ; Gupta, Manoj Kumar ; Mohapatra, Ranjan Kumar ; Ansari, Azaj

Journal of molecular modeling, 2024-05, Vol.30 (5), p.122-122 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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4
Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques
Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques
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Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques

Ahmed, Reshad Bushra ; Susai, Boobalan Maria ; Sadasivuni, Kishore Kumar ; Babu, G. Neelaiah ; Susairaj, Jone Pradeepa ; Ramamoorthy, R. ; Muruganandam, L.

Journal of molecular modeling, 2024-02, Vol.30 (2), p.40-40, Article 40 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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5
Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach
Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach
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Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach

Krishna, P. U. Neenu ; Muraleedharan, K.

Journal of molecular modeling, 2024-02, Vol.30 (2), p.57-57, Article 57 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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6
Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges
Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges
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Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

Lakhera, Shradha ; Rana, Meenakshi ; Devlal, Kamal

Journal of molecular modeling, 2024-02, Vol.30 (2), p.37-37, Article 37 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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7
Optimization of a pre-concentration method for the analysis of mercury isotopes in low-concentration foliar samples
Optimization of a pre-concentration method for the analysis of mercury isotopes in low-concentration foliar samples
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Optimization of a pre-concentration method for the analysis of mercury isotopes in low-concentration foliar samples

Ali, Saeed Waqar ; Božič, Dominik ; Vijayakumaran Nair, Sreekanth ; Živković, Igor ; Gačnik, Jan ; Andron, Teodor-Daniel ; Jagodic Hudobivnik, Marta ; Kocman, David ; Horvat, Milena

Analytical and bioanalytical chemistry, 2024-02, Vol.416 (5), p.1239-1248 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
New-Generation Glucokinase Activators: Potential Game-Changers in Type 2 Diabetes Treatment
New-Generation Glucokinase Activators: Potential Game-Changers in Type 2 Diabetes Treatment
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New-Generation Glucokinase Activators: Potential Game-Changers in Type 2 Diabetes Treatment

Haddad, Dania ; Dsouza, Vanessa Sybil ; Al-Mulla, Fahd ; Al Madhoun, Ashraf

International journal of molecular sciences, 2024-01, Vol.25 (1), p.571 [Periódico revisado por pares]

Switzerland: MDPI AG

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9
Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters
Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters
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Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters

Bekri, Lahcène ; Elhorri, Abdelkader M. ; Hedidi, Madani ; Zouaoui–Rabah, Mourad

Journal of molecular modeling, 2024-01, Vol.30 (1), p.8-8, Article 8 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics
Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics
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Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics

Vidya, C. ; Ragavan, I. ; Arunkumar, A. ; Anbarasan, P. M. ; Shkir, Mohd

Journal of molecular modeling, 2023-12, Vol.29 (12), p.388-388, Article 388 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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