Application of ultrafast x-ray lasers in studying the material structure under shock compression.

Authors: Rastogi, Vinay^1,2, vrastogi.physics@gmail.com, Smith, Raymond F.³, Sims, Melissa^2,4, Wicks, June K.²

Source: Journal of Applied Physics; 2/21/2025, Vol. 137 Issue 7, p1-21, 21p

Exploration of Regulation of Alcohol Dehydrogenation Reaction of Dibenzimidazole-Based Ruthenium Complexes.

Authors: Li, Shuai^1,2 (AUTHOR), Jiang, Min^1,2 (AUTHOR), Dekyvere, Sander^1,3 (AUTHOR), Wang, Peng^1,4 (AUTHOR), Chen, Cheng^1,3,5 (AUTHOR) chengchen@whut.edu.cn, Verpoort, Francis^1,4,5 (AUTHOR) francis@whut.edu.cn

Source: Molecules. Feb2025, Vol. 30 Issue 4, p842. 13p.

Subject Terms: *ELECTRON configuration, *BOND angles, *BENZYL alcohol, *ARYL group, *LIGANDS (Chemistry), *BENZIMIDAZOLES

On the performance of QTP functionals applied to second-order response properties.

Authors: Mendes, Rodrigo A.¹ (AUTHOR) bartlett@qtp.ufl.edu, Windom, Zachary W.¹ (AUTHOR), Kim, Hyunsik¹ (AUTHOR), Bartlett, Rodney J.¹ (AUTHOR)

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

Subject Terms: *ELECTRON configuration, *NUCLEAR magnetic resonance, *COUPLING constants, *QUANTUM theory, *MOLECULAR orbitals, *CHEMICAL shift (Nuclear magnetic resonance)

Ternary PdIrNi Telluride Amorphous Mesoporous Nanocatalyst for Efficient Electro-Oxidation of Ethylene Glycol.

Authors: Fu, Liang¹ (AUTHOR), Wang, Manli¹ (AUTHOR), Hao, Lulu¹ (AUTHOR) fuliang@hainanu.edu.cn, Lei, Jinhua¹ (AUTHOR), Liu, Tong¹ (AUTHOR), Chen, Zelin¹ (AUTHOR) zelinchen@hainanu.edu.cn, Li, Changjiu¹ (AUTHOR) lichangjiu@hainanu.edu.cn

Source: Catalysts (2073-4344). Feb2025, Vol. 15 Issue 2, p143. 14p.

Subject Terms: *ETHYLENE glycol, *ELECTRON configuration, *GLYCOLIC acid, *TRANSMISSION electron microscopy, *FUEL cells, *SCISSION (Chemistry)

Exploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration.

Authors: Ndiaye, Mamadou^1,2 (AUTHOR), Boukheddaden, Kamel¹ (AUTHOR) kamel.boukheddaden@uvsq.fr

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-18. 18p.

Subject Terms: *MOLECULAR shapes, *ELECTRON configuration, *ELASTIC constants, *ATOMIC displacements, *THERMAL properties, *SPIN crossover

Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study.

Authors: Craciunescu, Luca¹ (AUTHOR), Prentice, Andrew W.¹ (AUTHOR) awp2001@hw.ac.uk, Paterson, Martin J.¹ (AUTHOR)

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-6. 6p.

Subject Terms: *CHEMICAL kinetics, *ELECTRON configuration, *WAVE functions, *ELECTRONIC structure, *PROPANE

Advancements in Pd-Based Supported Porous Nanocatalysts for the C-C Cross-Coupling Reactions.

Authors: Chakraborty, Debarati¹ (AUTHOR) debaratichakraborty@hmmcw.in, Bhaumik, Asim² (AUTHOR) msab@iacs.res.in

Source: Catalysts (2073-4344). Jan2025, Vol. 15 Issue 1, p16. 26p.

Subject Terms: *COUPLING reactions (Chemistry), *ELECTRON configuration, *NANOPARTICLES, *HETEROGENEOUS catalysis, *MESOPOROUS materials, *OXIDATIVE addition, *OXIDATIVE coupling

Correlation of Laser-Accelerated Electron Energy with Electromagnetic Pulse Emission from Thin Metallic Targets.

Authors: Marcu, Aurelian¹, andreea.groza@inflpr.roaurelian.marcu@inflpr.ro, Stafe, Mihai², aurelian.marcu@inflpr.roconstantin.negutu@upb.ro, Groza, Andreea¹, mihai.serbanescu@inflpr.ro, Serbanescu, Mihai¹, razvan.ungureanui@inflpr.ro, Ungureanu, Razvan¹, gabriel.cojocaru@inflpr.ro, Cojocaru, Gabriel^1,3, constantin.diplasu@inflpr.ro, Diplasu, Constantin¹, bogdan.mihalcea@inflpr.ro, Mihalcea, Bogdan¹, mihai.ganciu@inflpr.ro, Ganciu, Mihai¹, georgiana.giubega@inflpr.ro, Negutu, Constantin², nicolae.puscas@upb.ro, Giubega, Georgiana^1,3, Puscas, Niculae²

Source: Applied Sciences (2076-3417); Jan2025, Vol. 15 Issue 1, p29, 13p

Influence of atomic configuration on electronic and magnetic properties of complex Ruddlesden-Popper oxides La2−xSrxCo1/2Fe1/2O4.

Authors: Fazlizhanova, Dina I.¹ (AUTHOR) dina.fazlizhanova@skoltech.ru, Levchenko, Sergey V.¹ (AUTHOR)

Source: Scientific Reports. 11/29/2024, Vol. 14 Issue 1, p1-12. 12p.

Subject Terms: *TRANSITION metal ions, *ELECTRON configuration, *CATALYTIC activity, *MAGNETIC properties, *METAL ions

Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. I. Wavefunction-based methods.

Authors: Chanda, Shamik¹ (AUTHOR), Sen, Sangita¹ (AUTHOR) sangita.sen@iiserkol.ac.in

Source: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-15. 15p.

Subject Terms: *ORGANIC light emitting diodes, *ELECTRON configuration, *ELECTRONIC structure, *EXCITED states, *OPTICAL properties

DFT Study on the Interaction Between Flotation Agents and Lepidolite-1M Surfaces.

Authors: Zhang, Xujun^1,2 (AUTHOR) 6720221218@mail.jxust.edu.cn, He, Guichun^1,2 (AUTHOR) 6720230117@mail.jxust.edu.cn, Du, Changzhen^1,2 (AUTHOR)

Source: Minerals (2075-163X). Nov2024, Vol. 14 Issue 11, p1168. 12p.

Subject Terms: *CHEMICAL properties, *ELECTRON configuration, *CONDUCTION electrons, *DENSITY functional theory, *SURFACE energy

Superconducting Quasicrystals.

Authors: Takemori, Nayuta¹ (AUTHOR) nayuta.takemori.qiqb@osaka-u.ac.jp

Source: Israel Journal of Chemistry. Nov2024, Vol. 64 Issue 10/11, p1-5. 5p.

Subject Terms: *QUASICRYSTALS, *ELECTRON configuration, *SUPERCONDUCTIVITY, *ROTATIONAL symmetry, *CRYSTALLOGRAPHY

Observation of halogen-like behavior of gold in fluorinated bimetallic CoAuF1-2⁻ and CuAuF1-2⁻ clusters: Anion photoelectron spectroscopy and density functional theory.

Authors: Long, Zhen-Chao^1,2 (AUTHOR), Shah, Aaron³ (AUTHOR), Banjade, Huta³ (AUTHOR), Liu, Kai-Wen^1,2 (AUTHOR), Xu, Hong-Guang^1,2 (AUTHOR), Zheng, Weijun^1,2 (AUTHOR) zhengwj@iccas.ac.cn, Jena, Puru³ (AUTHOR)

Source: Journal of Chemical Physics. 9/28/2024, Vol. 161 Issue 12, p1-9. 9p.

Subject Terms: *CHEMICAL bonds, *ELECTRON configuration, *PHOTOELECTRON spectroscopy, *DENSITY functional theory, *IONIC interactions

Ab initio extended Hubbard model of short polyenes for efficient quantum computing.

Authors: Yoshida, Yuichiro¹ (AUTHOR) yoshida.yuichiro.qiqb@osaka-u.ac.jp, Takemori, Nayuta^1,2 (AUTHOR), Mizukami, Wataru^1,3 (AUTHOR)

Source: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-15. 15p.

Subject Terms: *QUANTUM computing, *ELECTRON configuration, *QUANTUM computers, *CHEMICAL systems, *HUBBARD model

Formation of metallic/oxide composites of Sn from SnO2 thin films with swift heavy ion irradiation.

Authors: Gome, Anil¹ (AUTHOR) anugome@gmail.com, Singh, Fouran² (AUTHOR), Ganesan, V.¹ (AUTHOR), Yadav, Anand¹ (AUTHOR), Raghavendra Reddy, V.³ (AUTHOR)

Source: Journal of Applied Physics. 8/28/2024, Vol. 136 Issue 8, p1-9. 9p.

Subject Terms: *ELECTRON configuration, *X-ray diffraction measurement, *OXIDE coating, *THIN films, *ION beams

Formation of metallic/oxide composites of Sn from SnO2 thin films with swift heavy ion irradiation.

Authors: Gome, Anil¹, anugome@gmail.com, Singh, Fouran², Ganesan, V.¹, Yadav, Anand¹, Raghavendra Reddy, V.³

Source: Journal of Applied Physics; 8/28/2024, Vol. 136 Issue 8, p1-9, 9p

Strain-induced changes of electronic and optical properties of Zr-based MXenes.

Authors: Kalmár, Jiří¹, Karlický, František¹, frantisek.karlicky@osu.cz

Source: Journal of Applied Physics; 6/28/2024, Vol. 135 Issue 24, p1-10, 10p

DFT + U accurate for strain effect and overall properties of perovskite oxide ferroelectrics and polaron.

Authors: Watanabe, Yukio^1,2, watanabe@phys.kyushu-u.ac.jp

Source: Journal of Applied Physics; 6/14/2024, Vol. 135 Issue 22, p1-16, 16p

A Comparison of the Relationship between Dynamic and Static Rock Mechanical Parameters.

Authors: Shen, Shijie¹, 202233556@stumail.nwu.edu.cn, Gao, Yanfang¹, gaoyanfang@nwu.edu.cn, Jia, Lichun², jlc802@163.com

Source: Applied Sciences (2076-3417); Jun2024, Vol. 14 Issue 11, p4487, 22p

Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations.

Authors: Stahl, Terrence L.¹ (AUTHOR), Sokolov, Alexander Yu.¹ (AUTHOR) sokolov.8@osu.edu

Source: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-16. 16p.

Subject Terms: *ELECTRONIC excitation, *ELECTRON configuration, *PERTURBATION theory, *OSCILLATOR strengths, *ABSORPTION spectra, *EXCITED states