Electronic, Structural and Vibrational Properties of GaP Diamondoids and Nanocrystals: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Bahjat B. Kadhim, Huda M. Jawad

Subjects: Get full text

Defect modeling in semiconductors: the role of first principles simulations and machine learning by Md Habibur Rahman, Arun Mannodi-Kanakkithodi

Subjects: Get full text

Stereoelectronic Effect of Protecting Groups on the Stability of Galactosyl Donor Intermediates by Ryan W. Kwok, Ryan Rutkoski, Pavel Nagorny, Mateusz Marianski

Subjects: Get full text

Exploring the structure and properties of $$\alpha$$ -sheet based bilayer borophenes by Subrata Rakshit, Nevill Gonzalez Szwacki

Subjects: Get full text

Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach by Musa Runde, Uzairu Muhammad Sada, Friday Odey Izachi, Odey S. Eburu, Anthony M.S. Pembere

Subjects: “…dft,…”
Get full text

The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking by Latona Dayo, Taiwo Abiodun, Asibor Yemisi, Olarinoye Funke, Semire Banjo

Subjects: 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

Subjects: Get full text

Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations by Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Pakpoom Reunchan, Weekit Sirisaksoontorn, Sirichok Jungthawan, Piyanooch Nedkun, Jariyanee Prasongkit, Adisak Boonchun

Subjects: Get full text

Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies by Lidia Ślusarczyk, Klaudia Rząd, Grzegorz Niedzielski, Mikołaj Gurba, Jose Chavez, Luca Ceresa, Joe Kimball, Ignacy Gryczyński, Zygmunt Gryczyński, Mariusz Gagoś, James Hooper, Arkadiusz Matwijczuk

Subjects: Get full text

Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory by Qaisar Ali, Abdul Shakoor, Gul Rehman, Munir Ur Rehman, Momin Khan, Rashid Ahmad, Iftikhar Ahmad, Abdullah F. AlAsmari, Fawaz Alasmari

Subjects: “…DFT…”
Get full text

Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations by Amany Belal, Aly Abdou, Samar F. Miski, Mohamed A. M. Ali, Heba I. Ghamry, Ahmad J. Obaidullah, Ahmad J. Obaidullah, Mohamed Y. Zaky, Ahmed H. E. Hassan, Ahmed H. E. Hassan, Eun Joo Roh, Eun Joo Roh, Ahmed A. Al-Karmalawy, Ahmed A. Al-Karmalawy, Mona H. Ibrahim

Subjects: Get full text

Theoretical Approach by DFT in the characterization of the Zn(II) Benzoate by Patrícia Saraiva Vilas Boas de Almeida, Vitor da Cunha Baia, José Roberto da Silveira Maia, Elson Santiago de Alvarenga

Subjects: Get full text

The Search for the Optimal Methodology for Predicting Fluorinated Cathinone Drugs NMR Chemical Shifts by Natalina Makieieva, Teobald Kupka, Oimahmad Rahmonov

Subjects: Get full text

Antimicrobial Properties of Monomeric and Dimeric Catanionic Surfactant System by Iwona Kowalczyk, Anna Koziróg, Adrianna Szulc, Anna Komasa, Bogumił Brycki

Subjects: Get full text

Molecular insights into the structural, spectroscopic, chemical shift characteristics, and molecular docking analysis of the carbamate insecticide fenobucarb by K. KrishnaKumar, M. Jenifer, T.J. Nandhini, M. Sridharan, G. Sabarinathan, Pallavi M. Shanthappa

Subjects: Get full text

Synthesis, biological evaluations, and in silico assessments of phenylamino quinazolinones as tyrosinase inhibitors by Sara Moghadam Farid, Shahram Moradi Dehaghi, Aida Iraji, Mohammad Mahdavi, Mina Saeedi

Subjects: Get full text

First-principles investigation of half-metallic CaTGe2O6 (T = Mn, Fe, Co) clinopyroxenes: Potential for spintronics and optoelectronics applications by Tasmi Akter, Jahirul Islam, Kamal Hossain, Rabeya Akter Rabu

Subjects: “…DFT…”
Get full text

Mechanochemical Halogenations and Rearrangement of Sydnones: Insight into Reaction Conditions and Mechanism by Dr. Florian Luttringer, Dr. Nicolas Pétry, Dr. Eric Clot, Prof. Dr. Xavier Bantreil, Dr. Frédéric Lamaty

Subjects: Get full text

Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach by Abbas FarhadiKoutenaei, Marwa Ali Mahdi, Ali Bahari, Ali Al-Jelif

Subjects: Get full text

Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers by Victor José Ramirez Rivera, Fredy Mamani Gonzalo, Maurício Jeomar Piotrowski, Efracio Mamani Flores

Subjects: Get full text