Authors: He, Weiye, Zhang, Shihao, Luo, Yi^{Aff1, Aff2, IDs10948023066675_cor3}, Wang, Sake^{Aff3, IDs10948023066675_cor4}

Superior Title: Journal of Superconductivity and Novel Magnetism. 37(1):157-163

Authors: Dong, Shuai^{Aff6, Aff7}, Liu, Hao^{Aff6, Aff7}, Liu, Xinyuan^{Aff6, Aff7}, Li, Chaoqun^{Aff6, Aff7}, Gao, Zhengyang^{Aff6, Aff7}, Yang, Weijie^{Aff6, Aff7, Aff7}

Contributors: Sun, Hexu, editor^Aff1, Pei, Wei, editor^Aff2, Dong, Yan, editor^Aff3, Yu, Hongmei, editor^Aff4, You, Shi, editor^Aff5

Superior Title: Proceedings of the 10th Hydrogen Technology Convention, Volume 1 : WHTC 2023, 22-26 May, Foshan, China. 393:485-496

Authors: Marcos R. Guassi, Rafael Besse, Maurício J. Piotrowski, Celso R. C. Rêgo, Diego Guedes-Sobrinho, Andréia Luisa da Rosa, Alexandre Cavalheiro Dias

Superior Title: Scientific Reports, Vol 14, Iss 1, Pp 1-10 (2024)

Subject Terms: 2D materials, Pnictogens, Excitons, Density-functional theory, Bethe–Salpeter equation, Medicine, Science

File Description: electronic resource

Relation: https://doaj.org/toc/2045-2322

Access URL: https://doaj.org/article/94631f87f4b14248b9cf9373406e5113

Authors: Syrokvashin, M. M.^{Aff1, IDS1027451023060460_cor1}, Korotaev, E. V., Nikolenko, A. D.^{Aff2, Aff3}, Kriventsov, V. V.

Superior Title: Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 17(6):1514-1519

Authors: Vieira Onita, Murilo Kendjy, de Oliveira, Flavio Bento, da Rosa, Andréia Luisa^{Aff1, IDs13538023013885_cor3}

Superior Title: Brazilian Journal of Physics. 54(1)

Authors: Pooja, Mucherla, Raghasudha, Pawar, Ravinder

Superior Title: Physica Status Solidi (B); Jan2024, Vol. 261 Issue 1, p1-9, 9p

Subject Terms: CRYSTAL grain boundaries, DIAMONDS, NANODIAMONDS, DENSITY functional theory, ELASTICITY, DOPING agents (Chemistry), DIAMOND crystals

Authors: Carlo Alberto Brondin, Sukanya Ghosh, Saikat Debnath, Francesca Genuzio, Pietro Genoni, Matteo Jugovac, Stefano Bonetti, Nadia Binggeli, Nataša Stojić, Andrea Locatelli, Tevfik Onur Menteş

Superior Title: Advanced Electronic Materials, Vol 10, Iss 4, Pp n/a-n/a (2024)

Subject Terms: carbon, density‐functional theory, magnetic anisotropy, ultrathin film, X‐ray imaging, Electric apparatus and materials. Electric circuits. Electric networks, TK452-454.4, Physics, QC1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2199-160X

Access URL: https://doaj.org/article/f8f76e9e9fe14add8c988b2b448d5ba9

Authors: Pedro J. Silva

Superior Title: Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 18, Iss 2, Pp 87-95 (2023)

Subject Terms: density-functional theory, reaction mechanism, intra-molecular williamson's ether synthesis, epoxide, halohydrin, Chemistry, QD1-999, General. Including alchemy, QD1-65

File Description: electronic resource

Relation: http://cjm.ichem.md/computational-insights-into-the-spontaneity-of-epoxide-formation-from-halohydrins-and-other-mechanistic-details; https://doaj.org/toc/1857-1727; https://doaj.org/toc/2345-1688

Access URL: https://doaj.org/article/d2a01b2b2f854380be4cfbce81ac312a

Authors: Uzunok, H. Y.^1,2, Tütüncü, H. M.^1,2 tutuncu@sakarya.edu.tr, Karaca, Ertuǧrul², Başoǧlu, A.¹, Srivastava, G. P.³

Superior Title: Philosophical Magazine Letters. Sep2018, Vol. 98 Issue 9, p375-391. 17p.

Subject Terms: *ELECTRON-phonon interactions, *DENSITY functional theory, *SUPERCONDUCTING thin films, *INTERMETALLIC compounds, *PHONONS

Authors: Feng, Xibo¹, Otero-de-la-Roza, Alberto², Johnson, Erin R.¹

Superior Title: Canadian Journal of Chemistry. 2018, Vol. 96 Issue 7, p730-737. 8p.

Subject Terms: *ELECTRONIC excitation, *DENSITY functional theory, *CHARGE-transfer transitions, *LONDON dispersion forces, *EXCITED states

Authors: Liu, Yu-Shi, Zeng, Wei, Liu, Zheng-Tang, Liu, Qi-Jun, Gao, Juan^{Aff1, IDs11082023053324_cor5}, Jiao, Zhen^{Aff1, IDs11082023053324_cor6}

Superior Title: Optical and Quantum Electronics. 55(13)

Authors: Kousar, Samreen, Zafar, Fatiqa, Rani, Asifa, Hussain, Riaz, Iqbal, Javed, Abid, Muhammad Amin, Zafar, Waseeq‐Ul‐Islam, Adnan, Muhammad, Shahi, Mahrzadi Noreen

Superior Title: Journal of Physical Organic Chemistry; Nov2023, Vol. 36 Issue 11, p1-21, 21p

Subject Terms: PHOTOVOLTAIC power systems, SOLAR cells, FRONTIER orbitals, OPEN-circuit voltage, DENSITY matrices, DENSITY functional theory, THIAZOLES, TRIPHENYLAMINE

Authors: Kosrat N. Kaka, Rebaz A. Omer, Dyari M. Mamada, Aryan F. Qader

Superior Title: ARO-The Scientific Journal of Koya University, Vol 12, Iss 1 (2024)

Subject Terms: Bromination of Chalcone, Density-functional theory, Optoelectronic, Molecular reactivity, Ultraviolet visible, Technology, Science

File Description: electronic resource

Relation: https://aro.koyauniversity.org/index.php/aro/article/view/1431; https://doaj.org/toc/2410-9355; https://doaj.org/toc/2307-549X

Access URL: https://doaj.org/article/f37bb6583c48419a819ec1a2784fcb64

Authors: Bita Farhadi, Dexu Zheng, Lu Liu, Jishuang Liu, Haoxiang Zhang, Lei Peng, Kai Wang, Shengzhong Liu

Superior Title: Small Structures, Vol 5, Iss 2, Pp n/a-n/a (2024)

Subject Terms: density-functional theory, optical performances, perovskites, pressure, solar cells, Physics, QC1-999, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2688-4062

Access URL: https://doaj.org/article/1e38fe840eed499d8995ab0faede549d

Authors: Hesselmann, Andreas, Giner, Emmanuel, Reinhardt, Peter, Knowles, Peter, Werner, Hans-Joachim, Toulouse, Julien

Contributors: Institute for Theoretical Chemistry Stuttgart, University of Stuttgart, Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), School of Chemistry, Cardiff University, Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.)

Superior Title: ISSN: 0192-8651.

Subject Terms: basis-set convergence, Møller-Plesset perturbation theory, density-functional theory, reaction energies, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]

Relation: info:eu-repo/semantics/altIdentifier/arxiv/2309.10390; hal-04210752; https://hal.sorbonne-universite.fr/hal-04210752; https://hal.sorbonne-universite.fr/hal-04210752v2/document; https://hal.sorbonne-universite.fr/hal-04210752v2/file/manuscript.pdf; ARXIV: 2309.10390

Availability: https://doi.org/10.1002/jcc.27325
https://hal.sorbonne-universite.fr/hal-04210752
https://hal.sorbonne-universite.fr/hal-04210752v2/document
https://hal.sorbonne-universite.fr/hal-04210752v2/file/manuscript.pdf

Authors: Kaka, Kosrat N., Omer, Rebaz A., Mamand, Dyari M., Qader, Aryan F.

Superior Title: ARO-THE SCIENTIFIC JOURNAL OF KOYA UNIVERSITY; Vol. 12 No. 1 (2024): Issue Twenty Two; 48-53 ; 2307-549X ; 2410-9355

Subject Terms: Bromination of Chalcone, Density-functional theory, Optoelectronic, Molecular reactivity, Ultraviolet visible

File Description: application/pdf

Relation: http://aro.koyauniversity.org/index.php/aro/article/view/1431/371; http://aro.koyauniversity.org/index.php/aro/article/view/1431

Availability: https://doi.org/10.14500/aro.11431
http://aro.koyauniversity.org/index.php/aro/article/view/1431

Authors: Singh, Ram Chandra¹ (AUTHOR) rcsingh@sharda.ac.in

Superior Title: Physics & Chemistry of Liquids. Nov/Dec2017, Vol. 55 Issue 6, p702-714. 13p.

Subject Terms: *ORDER-disorder transitions, *DENSITY functional theory, *PHASE transitions, *LIQUID crystals, *ANISOTROPIC crystals

Authors: Bespalov, Dmitry V.^Aff8, Golovanova, Olga A.^Aff8, Kugaevskikh, Dmitry N.^Aff8

Contributors: Bezaeva, Natalia S., Series Editor^Aff1, Gomes Coe, Heloisa Helena, Series Editor^Aff2, Nawaz, Muhammad Farrakh, Series Editor^Aff3, Frank-Kamenetskaya, Olga V., editor^Aff4, Vlasov, Dmitry Yu., editor^Aff5, Panova, Elena G., editor^Aff6, Alekseeva, Tatiana V., editor^Aff7

Superior Title: Biogenic—Abiogenic Interactions in Natural and Anthropogenic Systems 2022. :119-138

Authors: Zhaoning Song, Hao Yan, Juncong Yuan, Hongfei Ma, Jianlin Cao, Yongxiang Wang, Qiang Wang, Chong Peng, Feng Deng, Xiang Feng, De Chen, Chaohe Yang, Yongkang Hu

Superior Title: Engineering, Vol 25, Iss , Pp 144-156 (2023)

Subject Terms: Propene epoxidation, H2 efficiency, Au/Ti bifunctional catalysts, Coordinatively unsaturated Ti, Density-functional theory, Engineering (General). Civil engineering (General), TA1-2040

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2095809923000966; https://doaj.org/toc/2095-8099

Access URL: https://doaj.org/article/7890957cb29442ec84dfd1341fc91041

Authors: Rahman, Altaf Ur^{Aff1, IDs11664022100751_cor1}

Superior Title: Journal of Electronic Materials. 52(2):1036-1049