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Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study
di: Zhipeng Chen, et al.
Pubblicazione: (2024)

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Pubblicazione: (2024)

Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin
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Pubblicazione: (2024)

On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study
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Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect
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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches
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Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition
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Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels
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Pubblicazione: (2024)

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Pubblicazione: (2024)

Deciphering the Importance of Weak CH…O and CH…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydrazine‐1‐Carbothioate: An Experimental and Theoretical Approach
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Proton transfer theoretical study catalyzed by 5‐chlorouracil
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Pubblicazione: (2024)

Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes
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Pubblicazione: (2024)

Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6‐Iodo‐3‐(triflamidomethyl)‐4‐triflyl‐1,4,2,7‐oxaazadisilepane and 2,2,4,4‐tetramethyl‐6,8‐bis (triflyl)‐3‐oxa‐6,8‐diaza‐2,4‐disilabicyclo[3.2.2]nonane by gas‐phase electron diffraction and theoretical calculations
di: Bagrat A. Shainyan, et al.
Pubblicazione: (2024)

Computational studies on exothermic carbon–carbon bond cleavages
di: Athanassios Nicolaides, et al.
Pubblicazione: (2024)

Enhanced Hyperpolarizabilities Through p‐Phenylene Bridges: Computational Studies on Metamerism and Functional Molecular Properties of Pyridinium–Dicyanomethanide‐Based Zwitterions
di: Sanyasi Sitha
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Solvent‐Assisted Prototopic Switching of Norharmane Along Hydrogen‐Bonded Network: Assessing the Precise Length of Network
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Unveiling the Novel Mechanistic Insights and Role of Base in Zn‐Catalyzed Csp–Csp2 Cross‐Coupling Reaction
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Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study
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Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding
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Retraction: Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights
Pubblicazione: (2024)