Authors: Pirzada, Abdul Saboor¹, Khan, Haroon¹ hkdr2006@gmail.com, Alam, Waqas¹, Darwish, Hany W.², Elhenawy, Ahmed A.³, Kuznetsov, Aleksey⁴, Daglia, Maria^5,6, Cheng, Lixue, Dimic, Dusan, Parthasarathi, Ramakrishnan

Superior Title: Frontiers in Chemistry. 2024, p1-15. 15p.

Subject Terms: *PHARMACOKINETICS, *DENSITY functional theory, *ANTIOXIDANTS, *BLOOD-brain barrier, *GLYCOPROTEINS

Authors: Noodleman, Louis¹ lou@scripps.edu, Gotz, Andreas W.², Duin, Wen-Ge Han¹, Hunsicker-Wang, Laura³

Superior Title: Frontiers in Chemistry. 2024, p1-20. 20p.

Subject Terms: *QUANTUM chemistry, *DENSITY functional theory, *PROTON transfer reactions, *CYTOCHROME oxidase, *ELECTRON transport, *MOLECULAR dynamics

Authors: Jingli Liu, Yingying Xue, Kaidi Bai, Fei Yan, Xu Long, Hui Guo, Hao Yan, Guozheng Huang, Jing Zhou, Yuping Tang

Superior Title: Frontiers in Pharmacology; 2024, p1-11, 11p

Subject Terms: FRONTIER orbitals, MOLECULAR dynamics, STRUCTURE-activity relationships, DNA topoisomerase I, CANCER cell proliferation, DENSITY functional theory

Authors: Singh, Harish, Higuchi-Roos, Taishi, Roncoroni, Fabrice, Prendergast, David, Nath, Manashi, Shen, Xiaochen, Bae, Dowon

Superior Title: Frontiers in Chemistry; 2024, p1-11, 11p

Subject Terms: OXYGEN evolution reactions, TRANSITION metal compounds, DENSITY functional theory, WATER electrolysis, TELLURIDES

Authors: He, Lihui, Song, Lai, Li, Xuanhao, Lin, Shibo, Ye, Guodong, Liu, Huanxiang, Zhao, Xiaotian, Srivastava, Ruby, Kaygili, Omer, Kollur, Shiva Prasad

Superior Title: Frontiers in Chemistry; 2024, p1-11, 11p

Subject Terms: PSEUDOMONAS aeruginosa, MOLECULAR docking, MOLECULAR dynamics, DENSITY functional theory, BIOFILMS

Authors: D'Anania, Olga, De Rosa, Claudio, Talarico, Giovanni, Nikishau, Pavel, Patel, Ketan

Superior Title: Frontiers in Chemistry; 2024, p1-11, 11p

Subject Terms: BUTENE, POLYMERIZATION, CATALYSTS, DENSITY functional theory, ALKENES

Authors: Yi Zang, Xianjiao Zhang, Zhe Wang, Qingyi Tong, Yang Zhou, Qing Yao, Honghui Zhu

Superior Title: Frontiers in Microbiology; 2024, p1-11, 11p

Subject Terms: METABOLITES, BIOLOGICAL assay, GRAM-negative bacteria, DENSITY functional theory, MYXOBACTERALES

Geographic Terms: CHINA

Authors: Ye Wang, Kyritsakis, Andreas, Zadin, Veronika, Khashan, Khawla S., Tao Yang

Superior Title: Frontiers in Physics; 2024, p01-06, 6p

Subject Terms: COPPER, SURFACE diffusion, METALLIC surfaces, DENSITY functional theory, DIPOLE moments, FIELD emission, ELECTRIC fields

Authors: Hossain Meem, Mehnaz, Binte Yusuf, Sumaiya, Al Abbad, Sanaa S., Rahman, Shofiur, Al-Gawati, Mahmoud, Albrithen, Hamad, Alodhayb, Abdullah N., Uddin, Kabir M., Kumar, Anuj, Bibi, Shabana

Superior Title: Frontiers in Chemistry; 2024, p01-22, 22p

Subject Terms: ANTINEOPLASTIC agents, ANTIBACTERIAL agents, NAPHTHOQUINONE, MOLECULAR docking, DENSITY functional theory

Authors: Nizovtsev, Alexander, Pushkarchuk, Aliaksandr, Kuten, Semen, Michels, Dominik, Lyakhov, Dmitry, Kargin, Nikolai, Kilin, Sergei

Superior Title: Frontiers in Quantum Science & Technology; 2024, p1-9, 9p

Subject Terms: DIAMONDS, NUCLEAR spin, DENSITY functional theory, ELECTRON spin, ADAMANTANE

Authors: Kim, Mikhail, Hillel, Coral, Edwards, Kayrel, Borchers, Tristan H., Mermut, Ozzy, Pietro, William J., Barrett, Christopher J.

Superior Title: Frontiers in Materials; 2024, p1-14, 14p

Subject Terms: AZO dyes, BASIC dyes, DENSITY functional theory, POLYACRYLIC acid, POLYANIONS

Authors: Sanjubala Sahoo, Kaveendra Y. Wickramathilaka, Elsa Njeri, Dilshan Silva, Steven L. Suib

Superior Title: Frontiers in Chemistry, Vol 12 (2024)

Subject Terms: porous transition metal oxides, high temperature ceramic composites, coating, photocatalysis, electrocatalysis, density functional theory, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2024.1374878/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/bff02e7ccdef4e4fb062f98a6081b285

Authors: Harish Singh, Taishi Higuchi-Roos, Fabrice Roncoroni, David Prendergast, Manashi Nath

Superior Title: Frontiers in Chemistry, Vol 12 (2024)

Subject Terms: photo-coupled electrochemical oxygen evolution reaction, nickel telluride, density functional theory (DFT, solar water splitting, solar hydrogen, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2024.1381144/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/36a525d5fa7f42dca676980bf4934436

Authors: Lihui He, Lai Song, Xuanhao Li, Shibo Lin, Guodong Ye, Huanxiang Liu, Xiaotian Zhao

Superior Title: Frontiers in Chemistry, Vol 12 (2024)

Subject Terms: andrographolide, biofilm, inhibitor, density functional theory, molecular docking, molecular dynamics, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2024.1388545/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/5b9c33235691464a96e1d345cbddaf11

Authors: Song Li, Gali, Adam

Superior Title: Frontiers in Quantum Science & Technology; 2023, p1-9, 9p

Subject Terms: FLUORESCENCE spectroscopy, DENSITY functional theory, ACTIVATION energy, CARBON nanofibers, BORON nitride

Authors: Sirignano, Marco, D'Amato, Assunta, Costabile, Chiara, Mariconda, Annaluisa, Crispini, Alessandra, Scarpelli, Francesca, Longo, Pasquale, Mukhopadhyay, Sushobhan, Trzeciak, Anna, Cuevas-Yañez,, Erick

Superior Title: Frontiers in Chemistry; 2023, p1-15, 15p

Subject Terms: HYDROAMINATION, ALKYNE synthesis, AROMATIC amines, DENSITY functional theory, HETEROCYCLIC chemistry

Authors: Leonid Burakovsky, Scott D. Ramsey, Roy S. Baty

Superior Title: Frontiers in Nuclear Engineering, Vol 2 (2024)

Subject Terms: actinide oxides, uranium oxides, phase diagram, quantum molecular dynamics, density functional theory, Plasma physics. Ionized gases, QC717.6-718.8, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fnuen.2023.1215418/full; https://doaj.org/toc/2813-3412

Access URL: https://doaj.org/article/ba069d5e517c4735ae8e9a970a65fcb6

Authors: Zhong-Jie Gao, Lu-Lu Cao, Hai-Ping Ren, Hua Yu, Yan Wang

Superior Title: Frontiers in Microbiology; 2023, p01-07, 7p

Subject Terms: CHAETOMIUM, CELL migration inhibition, ENDOPHYTIC fungi, DENSITY functional theory, CELL migration, FUNGI, CANCER cells

Authors: Akash, Shopnil, Hosen, Md. Eram, Mahmood, Sajjat, Supti, Sumaiya Jahan, Kumer, Ajoy, Sultana, Shamima, Jannat, Sultana, Bayıl, Imren, Nafidi, Hiba-Allah, Bin Jardan, Yousef A., Mekonnen, Amare Bitew, Bourhia, Mohammed

Superior Title: Frontiers in Cellular & Infection Microbiology; 2023, p1-15, 15p

Subject Terms: DRUG discovery, DRUG design, MOLECULAR dynamics, BABESIA, DENSITY functional theory, COMPUTATIONAL neuroscience

Authors: Spiske, Lucas, Plessow, Philipp N., Kazmierczak, Kamila, Vandegehuchte, Bart D., Studt, Felix

Superior Title: Frontiers in Catalysis; 7/5/2023, p1-8, 8p

Subject Terms: ISOMERIZATION, HYDROGEN transfer reactions, ACTIVATION energy, GIBBS' free energy, DENSITY functional theory