Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one by Yusuf Sert, Fatih Ucun, Gamal A. El-Hiti, Keith Smith, Amany S. Hegazy

“…Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. …”
Get full text

In-Pile 4He Source for UCN Production at the ESS by Esben Klinkby, Konstantin Batkov, Ferenc Mezei, Eric Pitcher, Troels Schönfeldt, Alan Takibayev, Luca Zanini

“…A production in this range potentially allows for a number of UCN experiments to be carried out at unprecedented precision, including, for example, quantum gravitational spectroscopy with UCNs which rely on high phase-space density.…”
Get full text

The influence of the conduction band of BaCl2 on the thermal quenching of the Tm2+ 4f125d1→4f13 and 4f13→4f13 luminescence in orthorhombic BaCl2:Tm2+/3+ by M.P. Plokker, H.T. Hintzen

“…Room temperature photo-excitation into this level will then most likely result in thermal ionization effects that have an impact on the Tm2+ 4f125d1→4f13 and 4f13→4f13 luminescence and corresponding quantum yield.…”
Get full text

Spectroscopic, DFT, anti-bacterial, and in-silico investigations of novel semicarbazone and thiosemicarbazone synthesised from asymmetrical chalcones by Nikita Sharma, Har Lal Singh

“…Also, density functional theory (DFT) was used to compute quantum computations such as HOMO, LUMO, and chemical descriptors. …”
Get full text

Improving photovoltaic performance through doped graphene heterostructure modules by Mansi Rana, Preetika Sharma

“…This structure is then studied for its electronic properties such as band structure (BS), density of states (DOS), projected density of states (PDOS) and geometrical stability using density functional theory (DFT) implemented in Quantum ATK (Synopsis) (P-2019.03-SP). Additionally, its potential for high power conversion efficiency (ŋ), fill factor (FF), and maximum power output (Pmax) is evaluated using the one-diode model in MATLAB. …”
Get full text

High-Performance MAPbI3-Based Perovskite Solar Cell: Design, Simulation, and Analysis of Optoelectronic Properties and Efficiency Metrics Using SILVACO TCAD by Rashique Hamjah Chowdhury, Hojaifa Daiyan Chowdhury, Muhammad Johirul Islam, Iqbal Bahar Chowdhury

“…The current-voltage (JV) characteristics and the external quantum efficiency (EQE) of the device are also plotted. …”
Get full text

Molecular basis for azetidine-2-carboxylic acid biosynthesis by Tim J. Klaubert, Jonas Gellner, Charles Bernard, Juliana Effert, Carine Lombard, Ville R. I. Kaila, Helge B. Bode, Yanyan Li, Michael Groll

“…Here, we combine structural and biochemical analyses with quantum mechanical calculations and mutagenesis studies to reveal catalytic insights into AZE synthases. …”
Get full text

Feature analysis aided design of lightweight heat sink from network structures by Tianlin Luo, Changliang Zhu, Baowen Li, Xiangying Shen, Guimei Zhu

Get full text

Re-parameterization invariance of FRW model: Supervariable and BRST approaches by B. Chauhan, R. Tripathi

“…Further, we obtain the off-shell nilpotent quantum BRST-anti-BRST symmetry transformations for other variables within the model using the (anti-)chiral supervariable approach (ACSA) to BRST formalism. …”
Get full text

Iron(III) photoinduced degradation: Catalytic method for 4,4′-diaminostilbene-2,2′-disulfonic acid removal from water by Pascal Wong-Wah-Chung, Gilles Mailhot, Michèle Bolte

“…The disappearances of the oxidation products were shown to only involve the attack of HO• radicals; the quantum yields of disappearances are wavelength dependent as the formation of the hydroxyl radicals is. …”
Get full text

Potential of glycerol as a bio-based wood adhesive by Jianshu Lu, Tomofumi Umeshita, Shunsuke Sakai, Miyuki Matsuo-Ueda, Daisuke Ando, Shuoye Chen, Kenji Umemura

“…Ether linkages were detected by Fourier transform infrared spectroscopy and heteronuclear single quantum coherence nuclear magnetic resonance spectroscopy. …”
Get full text

Hawking-Page transition in 4D Einstein-Gauss-Bonnet gravity by Xiao-yan Hu, Yuan-zhang Cui, Wei Xu

“…These advancements hold promise for deepening insights into black hole thermodynamics in the framework of quantum gravity.…”
Get full text

First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds by S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari

“…In this regard, the mixing properties of the compounds were investigated on the basis of density functional theory using Quantum ESSPRESSO codes. The obtained results of structural stability, electronic and mechanical properties of the work were found to be consistent with the available literature data which validates the present computational approach. …”
Get full text

Study of Multi-Service Networks and Communication Systems Using Distributed Network Technology in Mountain Areas by Rustamova D. F., Mehdiyeva A. M., Mahmudova Z. A., Abdullaev J., Sapaev B.

“…It should be noted that the development of the digital economy directly depends on the introduction of advanced technologies: nanotechnology, biotechnology, complex energy systems technologies, quantum technologies, etc. At the same time, it is difficult to imagine the further development of corporate multiservice networks and communication systems without the widespread introduction of innovative technologies in a single information telecommunication infrastructure. …”
Get full text

New Steroid–Alkaloid Bioconjugates as Potential Bioactive Compounds: Synthesis, Spectroscopic and In Silico Study by Hanna Koenig, Karolina Babijczuk, Kamil Ostrowski, Damian Nowak, Tomasz Pospieszny, Beata Jasiewicz

Get full text

Extreme Electron‐Photon Interaction in Disordered Perovskites by Sergey S. Kharintsev, Elina I. Battalova, Ivan A. Matchenya, Albert G. Nasibulin, Alexander A. Marunchenko, Anatoly P. Pushkarev

Get full text

End of the world brane dynamics in holographic 4d N $$ \mathcal{N} $$ = 4 SU(N) with 3d N $$ \mathcal{N} $$ = 2 boundary conditions by Jesús Huertas, Angel M. Uranga

“…We explore the interplay of bulk and boundary topological couplings and draw general lessons for the classification of cobordism defects of bulk quantum gravity theories in the swampland program.…”
Get full text

Light-induced rearrangement from macrocyclic to bicyclic lactam: A case study of N-chlorinated laurolactam by Zubčić Gabrijel, Pavić Kristina, You Jiangyang, Vrček Valerije, Portada Tomislav, Bešić Erim, Šakić Davor

“…While only two radical adduct types were identified in the electron para magnetic resonance (EPR) (C-centered radical and chlorine radical), all eight possible products are observed in the NMR. Quantum chemical calculations provide deeper insights into reaction thermodynamics and kinetics, explaining why the N-centered radical was not observed. …”
Get full text

Design of a Free-Ruthenium In2S3 Crystalline Photosensitized Solar Cell by Byeong Sub Kwak, Younghwan Im, Misook Kang

“…The exposure of TiO2 eventually leads to a reaction with the electrolytes, resulting in lower quantum efficiency.…”
Get full text

On the Evidence of Dynamical Dark Energy by Qing Gao, Zhiqian Peng, Shengqing Gao, Yungui Gong

Get full text