Perturbative spin–orbit couplings for the simulation of extended framework materials.

Authors: Vogt, Jan-Robert¹ (AUTHOR), Wilhelm, Jan² (AUTHOR), Hehn, Anna-Sophia¹ (AUTHOR) hehn@pctc.uni-kiel.de

Source: Journal of Chemical Physics. 2/28/2025, Vol. 162 Issue 8, p1-9. 9p.

Subject Terms: *TIME-dependent density functional theory, *DENSITY functional theory, *PLANE wavefronts, *PSEUDOPOTENTIAL method, *SMALL molecules

Conductive metal oxide and hafnium oxide bilayer resistive random-access memory: An ab initio study.

Authors: Honet, Antoine¹, antoine.honet@ulb.be, Todri-Sanial, Aida¹

Source: Journal of Applied Physics; 2/28/2025, Vol. 137 Issue 8, p1-9, 9p

Monocationic versus dicationic-based monomethine cyanine dyes for ultrasensitive colorimetric detection of hypochlorite ion in water.

Authors: Hafez, Nermeen S.¹ (AUTHOR) Nermin.Salah@science.tanta.edu.eg, Amer, Wael A.^1,2 (AUTHOR), Okba, Ehab A.¹ (AUTHOR), Sakr, Mahmoud A. S.³ (AUTHOR), Alganzory, Hussein H.⁴ (AUTHOR), Khalil, Sohaila M.⁵ (AUTHOR), Ebeid, El-Zeiny M.¹ (AUTHOR)

Source: Scientific Reports. 2/15/2025, Vol. 15 Issue 1, p1-11. 11p.

Subject Terms: *TIME-dependent density functional theory, *QUARTZ crystal microbalances, *PHYSICAL & theoretical chemistry, *NATURAL orbitals, *RADICAL cations

The Structural Design of a New Graftable Antioxidant and the Theoretical Study of Its Role in the Cross-Linking Reaction Process of Polyethylene.

Authors: Du, Yang¹ (AUTHOR) duyang950711@163.com, Zhang, Hui¹ (AUTHOR) dengchi@potevio.com, Deng, Chi¹ (AUTHOR) duxia62@126.com, Du, Xia¹ (AUTHOR) shangyan1972@126.com, Shang, Yan¹ (AUTHOR) qgchen@hrbust.edu.cn, Wang, Xuan¹ (AUTHOR) huizhang@hrbust.edu.cn, Chen, Qingguo¹ (AUTHOR), Li, Zesheng² (AUTHOR) zeshengli@bit.edu.cn

Source: Polymers (20734360). Feb2025, Vol. 17 Issue 4, p546. 12p.

Subject Terms: *DENSITY functional theory, *ACTIVATION energy, *DOUBLE bonds, *STRUCTURAL design, *GIBBS' free energy, *POLYETHYLENE

Adsorption and Dissociation of 2-Chlorophenols on the 2D ZnO Monolayer Decorated with Al Atoms: A DFT Study.

Authors: Zong, Zhengjun¹ (AUTHOR), Wang, Changqing^1,2 (AUTHOR) cqw@lit.edu.cn, Zhao, Miaomiao^1,3 (AUTHOR), Chen, Weiguang^1,2 (AUTHOR), Jia, Yu^2,3 (AUTHOR)

Source: Materials (1996-1944). Feb2025, Vol. 18 Issue 4, p813. 12p.

Subject Terms: *DENSITY functional theory, *ELECTRONIC structure, *ZINC oxide, *MONOMOLECULAR films, *ATOMS

Three Isomeric Dioctyl Derivatives of 2,7-Dithienyl[1]benzo-thieno[3,2-b][1]benzothiophene: Synthesis, Optical, Thermal, and Semiconductor Properties.

Authors: Levkov, Lev L.¹ (AUTHOR), Surin, Nikolay M.^1,2 (AUTHOR), Borshchev, Oleg V.^1,3 (AUTHOR), Titova, Yaroslava O.^1,4 (AUTHOR), Dubinets, Nikita O.^1,2,5 (AUTHOR), Svidchenko, Evgeniya A.^1,6 (AUTHOR), Shaposhnik, Polina A.^1,7 (AUTHOR), Trul, Askold A.¹ (AUTHOR), Umarov, Akmal Z.^2,3 (AUTHOR), Anokhin, Denis V.^3,4 (AUTHOR), Rosenthal, Martin^4,5 (AUTHOR), Ivanov, Dimitri A.^3,4,5,6 (AUTHOR), Ivanov, Victor V.^6,7 (AUTHOR), Ponomarenko, Sergey A.^1,3,7 (AUTHOR) ponomarenko@ispm.ru

Source: Materials (1996-1944). Feb2025, Vol. 18 Issue 4, p743. 19p.

Subject Terms: *ORGANIC field-effect transistors, *TIME-dependent density functional theory, *CHARGE carrier mobility, *SEMICONDUCTOR materials, *THIN films, *ORGANIC semiconductors, *X-ray scattering

Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors.

Authors: Jana, Subrata¹ (AUTHOR) subrata.niser@gmail.com, Ghosh, Arghya² (AUTHOR), Bhattacharjee, Abhishek³ (AUTHOR), Rani, Dimple³ (AUTHOR), Hossain, Manoar⁴ (AUTHOR), Samal, Prasanjit³ (AUTHOR)

Source: Journal of Chemical Physics. 2/14/2025, Vol. 162 Issue 6, p1-11. 11p.

Subject Terms: *DENSITY functional theory, *OPTICAL spectra, *ABSORPTION spectra, *LIGHT absorption, *CHALCOPYRITE

Reaction Mechanism Study of LiNH 2 BH 3 and (LiH) n (n = 1–5) Clusters Based on Density Functional Theory.

Authors: Dong, Xiao¹ (AUTHOR), Yuan, Rong¹ (AUTHOR), Li, Genzhuang¹ (AUTHOR), Du, Aochen¹ (AUTHOR) 24083@ylnu.edu.cn

Source: Molecules. Feb2025, Vol. 30 Issue 4, p929. 11p.

Subject Terms: *HYDROGEN as fuel, *DENSITY functional theory, *HYDROGEN storage, *FRONTIER orbitals, *ACTIVATION energy, *HYDROGEN atom

Unveiling the pH-Responsive Mechanisms of the Carbon Dot–Proximicin-A Peptide Conjugate for Targeted Cancer Therapy Using Density Functional Theory.

Authors: Ahamed, Azeez¹ (AUTHOR), Samaranayake, Piumantha^1,2 (AUTHOR), Silva, Visal de^1,3 (AUTHOR), Kooh, Muhammad Raziq Rahimi^2,4 (AUTHOR), Wickramage, Nadeesha¹ (AUTHOR), Rajapaksha, Indu G.^2,3 (AUTHOR), Thotagamuge, Roshan^3,4 (AUTHOR) roshan@sjp.ac.lk

Source: Molecules. Feb2025, Vol. 30 Issue 4, p896. 17p.

Subject Terms: *DENSITY functional theory, *PEPTIDES, *CHEMICAL bond lengths, *ELECTRIC potential, *CANCER treatment

Decomposition Reaction Mechanism of Ammonium Perchlorate on N-Doped Graphene Surfaces: A Density Functional Theory Study.

Authors: Zhao, Zihang¹ (AUTHOR), Zhang, Chi^1,2 (AUTHOR), Mu, Xiaogang^1,2 (AUTHOR), Li, Meng^1,2 (AUTHOR), Ren, Yinghui¹ (AUTHOR), Li, Jiachen¹ (AUTHOR), Zhao, Fengqi¹ (AUTHOR), Ma, Haixia^1,2 (AUTHOR) mahx@nwu.edu.cn

Source: Molecules. Feb2025, Vol. 30 Issue 4, p837. 18p.

Subject Terms: *DENSITY functional theory, *CHEMICAL decomposition, *SOLID propellants, *AMMONIUM perchlorate, *ACTIVATION energy, *PROPELLANTS

Mechanistic Insights into CYP199A4-Catalyzed α-Hydroxyketone Formation and Hydrogen Bond-Assisted C–C Bond Cleavage Catalyzed by the CYP199A4 F182L Mutant.

Authors: Yuan, Chang^1,2 (AUTHOR), Xu, Jiaqi² (AUTHOR), Wang, Shun¹ (AUTHOR), Fang, Ye-Guang^1,2 (AUTHOR) fangyg@bnu.edu.cn, Tan, Hongwei² (AUTHOR) hongwei.tan@bnu.edu.cn

Source: International Journal of Molecular Sciences. Feb2025, Vol. 26 Issue 4, p1526. 18p.

Subject Terms: *CYTOCHROME P-450, *DENSITY functional theory, *ACTIVATION energy, *PROTEIN engineering, *CARBONYL group

Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X = Br and Cl): A DFT approach.

Authors: Rammoo, Mohammed Noor S.¹ (AUTHOR) mohammed.noor@uoz.edu.krd, Abdulla, Hameed T.¹ (AUTHOR), Ahmad, Bewar M.¹ (AUTHOR), Abdulkareem, Nawzad A.¹ (AUTHOR)

Source: PLoS ONE. 2/12/2025, Vol. 20 Issue 2, p1-18. 18p.

Subject Terms: *ENERGY levels (Quantum mechanics), *DENSITY functional theory, *PEROVSKITE, *KRAMERS-Kronig relations, *DENSITY of states, *OPTOELECTRONIC devices

Parameter-free multiscale analysis of hydrogen solubility in Pd nanofilms under hydrogen gas using density functional theory.

Authors: Ishii, Akio¹, ishii@me.es.osaka-u.ac.jp, Nakamura, Nobutomo²

Source: Journal of Applied Physics; 2/14/2025, Vol. 137 Issue 6, p1-12, 12p

Comparative study on charge photogeneration dynamics of Y small molecule and polymerized Y small molecule based polymer solar cells.

Authors: Feng, Junyi¹ (AUTHOR), Wen, Guanzhao¹ (AUTHOR), Hu, Rong² (AUTHOR) wzhang@gzhu.edu.cn, Yin, Wenping³ (AUTHOR), Zou, Xianshao³ (AUTHOR), Su, Xiaojun⁴ (AUTHOR) xiaojun_su13@126.com, Zhong, Jianbin¹ (AUTHOR), Dong, Geng⁵ (AUTHOR), Zhang, Wei¹ (AUTHOR)

Source: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-13. 13p.

Subject Terms: *TIME-dependent density functional theory, *SOLAR cells, *SMALL molecules, *ACTIVATION energy, *STOKES shift, *TIME-resolved spectroscopy

Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces.

Authors: Li, Sichi¹ (AUTHOR) li77@llnl.gov, Wang, Bo¹ (AUTHOR), Heo, Tae Wook¹ (AUTHOR), Wood, Marissa¹ (AUTHOR)

Source: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-7. 7p.

Subject Terms: *SURFACE chemistry, *DENSITY functional theory, *SURFACE conductivity, *SURFACE potential, *DENDRITIC crystals, *SOLID state batteries

Theoretical design of nanocatalysts based on (Fe2O3)n clusters for hydrogen production from ammonia.

Authors: Ibragimov, Sapajan^1,2 (AUTHOR), Lyalin, Andrey^3,4 (AUTHOR) lyalin@icredd.hokudai.ac.jp, Kumar, Sonu⁵ (AUTHOR), Ono, Yuriko⁵ (AUTHOR), Taketsugu, Tetsuya^3,5 (AUTHOR), Bobrowski, Maciej² (AUTHOR)

Source: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-13. 13p.

Subject Terms: *HYDROGEN production, *DENSITY functional theory, *CHEMICAL bond lengths, *NANOPARTICLES, *CATALYTIC activity

Developing orbital-dependent corrections for the non-additive kinetic energy in subsystem density functional theory.

Authors: Eitelhuber, Larissa Sophie¹ (AUTHOR), Artiukhin, Denis G.¹ (AUTHOR) denis.artiukhin@fu-berlin.de

Source: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-13. 13p.

Subject Terms: *KINETIC energy, *DENSITY functional theory, *ELECTRON density, *POTENTIAL energy, *ENERGY density

First-principles study on segregation anisotropy of grain boundaries in Pt–Au alloys.

Authors: Yao, Xin^1,2 (AUTHOR), Guo, Ya-Fang¹ (AUTHOR) yfguo@bjtu.edu.cn, Li, Wei³ (AUTHOR), Kokko, Kalevi⁴ (AUTHOR), Li, Changle³ (AUTHOR), Vitos, Levente^3,5 (AUTHOR) leveute@kth.se

Source: Journal of Applied Physics. 2/7/2025, Vol. 137 Issue 5, p1-15. 15p.

Subject Terms: *DENSITY functional theory, *CRYSTAL grain boundaries, *ALLOYS, *ANISOTROPY, *MISCIBILITY

Thermodynamic Properties of Hydrogen Adsorbed on Graphite Surfaces at Temperatures Above 100 K: A Molecular Dynamics and Classical Density Functional Theory Study.

Authors: Jervell, Vegard G.¹ (AUTHOR), Hammer, Morten¹ (AUTHOR), Wilhelmsen, Øivind¹ (AUTHOR) oivind.wilhelmsen@ntnu.no, Trinh, Thuat T.¹ (AUTHOR) thuat.trinh@ntnu.no

Source: Entropy. Feb2025, Vol. 27 Issue 2, p184. 16p.

Subject Terms: *THERMODYNAMICS, *DENSITY functional theory, *HYDROGEN as fuel, *LANGMUIR isotherms, *MOLECULAR dynamics

The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of A 2 ZrX 6 'Defect' Perovskite Materials: A Theoretical Density Functional Theory Study.

Authors: Kolokytha, Christina^1,2 (AUTHOR) kolokythac28@chem.uoa.gr, Lathiotakis, Nektarios N.¹ (AUTHOR) akaltzoglou@eie.gr, Kaltzoglou, Andreas¹ (AUTHOR) idpet@eie.gr, Petsalakis, Ioannis D.¹ (AUTHOR), Tzeli, Demeter^1,2 (AUTHOR) lathiot@eie.gr

Source: Materials (1996-1944). Feb2025, Vol. 18 Issue 3, p726. 14p.

Subject Terms: *CHEMICAL formulas, *DENSITY functional theory, *OPTOELECTRONIC devices, *PEROVSKITE, *THIN films