Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2023 Quantum Chemistry MY SETTINGS > Light-driven spin chemistry for quantum information science  Molecular systems can host multiple electron spin qubits that have promising properties for quantum applications. Michael R. Wasielewski Physics Today 76, 28 (2023) Read the article → The relationship between orbital hybridization and superconductivity of sm-doped YBa2Cu3O7–δ studied by x-ray spectroscopy  H. H. Zhao, J. D. Shen, G. Y. Wang, X. Y. Jia, W. Mi, C. Liu, J. O. Wang, Q. Y. Xu, and Q. Li Low Temperature Physics 49, 187 (2023) Read the article → Protein dynamics: The future is bright and complicated!    Kwangho Nam, and Magnus Wolf-Watz Structural Dynamics 10, 014301 (2023) Read the article → Flavon-based chemosensor: A host-guest interaction analysis of hydroxyl group with cyanide anion  R. Rahmawati, and Saprizal Hadisaputra AIP Conference Proceedings 2609, 020004 (2023) Read the article → High quality factor silicon nitride nanomechanical resonators fabricated by maskless femtosecond laser micromachining  Roghayeh Nikbakht, Xitong Xie, Arnaud Weck, and Raphael St-Gelais Journal of Vacuum Science & Technology B 41, 023002 (2023) Read the article → Inert-gas ion scattering at grazing incidence on smooth and rough Si and SiO2 surfaces  Charisse Marie D. Cagomoc, Michiro Isobe, Eric A. Hudson, and Satoshi Hamaguchi Journal of Vacuum Science & Technology A 41, 023003 (2023) Read the article → Type-II band alignment for atomic layer deposited HfSiO4 on α-Ga2O3    Xinyi Xia, Jian-Sian Li, Zhuoqun Wen, Kamruzzaman Khan, Md Irfan Khan, Elaheh Ahmadi, Yuichi Oshima, David C. Hays, Fan Ren, and S. J. Pearton Journal of Vacuum Science & Technology A 41, 023205 (2023) Read the article → Structure evolution and mechanical properties of Al-alloyed tantalum diboride films prepared by magnetron sputtering co-deposition  Viktor Šroba, Tomáš Fiantok, Martin Truchlý, Tomáš Roch, Branislav Grančič, Katarína Viskupová, Leonid Satrapinskyy, Peter Švec, Štefan Nagy, Vitalii Izai, Peter Kúš, and Marián Mikula Journal of Vacuum Science & Technology A 41, 023410 (2023) Read the article → Negative thermophoresis of nanoparticles in liquids  Wangwang Liu, Jie Cui, Jun Wang, Guodong Xia, and Zhigang Li Physics of Fluids 35, 032004 (2023) Read the article → Dynamics of co-current gas–liquid film flow through a slippery channel    Rajagopal Vellingiri Physics of Fluids 35, 032102 (2023) Read the article → Resonance control method to suppress the self and mutual inductances of a 3-phase magnetic navigation system for fast drilling motion of micro helical robots    J. Kwon, J. Sa, D. Lee, and G. Jang AIP Advances 13, 035101 (2023) Read the article → Density functional theory study of Zn(1−x)FexSe: Electronic structure, phonon, and magnetic properties    Kunsa Haho Habura, Mesfin Asfaw Afrassa, and Fekadu Gashaw Hone AIP Advances 13, 035102 (2023) Read the article → Carbon nanotubes/polyaniline as hydrogen gas sensor: Optical bandgap, micro-morphology, and skin depth studies    Nastaran Bafandeh, Shahram Solaymani, Jamshid Sabbaghzadeh, Laya Dejam, Atefeh Ghaderi, Ștefan Țălu, Azizollah Shafiekhani, and Amir Hossein Sari AIP Advances 13, 035309 (2023) Read the article → Robust half-metallicity and tunable ferromagnetism in two-dimensional VClI2  T. Mukherjee, P. Kumari, S. Kar, C. Datta, and S. J. Ray Journal of Applied Physics 133, 084303 (2023) Read the article → Bond dissociation energies of diatomic transition metal nitrides  Dakota M. Merriles, Annie S. Knapp, Yexalen Barrera-Casas, Andrew Sevy, Jason J. Sorensen, and Michael D. Morse J. Chem. Phys. 158, 084308 (2023) Read the article → Single atom solutions for carbon dioxide capture  Chen Zhang, Chenyang Zhou, Yuan Li, Yunsong Yu, Jingfeng Zhang, Zaoxiao Zhang, and Geoff Wang J. Chem. Phys. 158, 084309 (2023) Read the article → Equation of state for the Mie (λr,6) fluid with a repulsive exponent from 11 to 13  Sven Pohl, Robin Fingerhut, Monika Thol, Jadran Vrabec, and Roland Span J. Chem. Phys. 158, 084506 (2023) Read the article → High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation    Jan P. Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J. Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, and Markus Reiher J. Chem. Phys. 158, 084803 (2023) Read the article → Emergence of allostery through reorganization of protein residue network architecture  Riya Samanta, Neel Sanghvi, Dorothy Beckett, and Silvina Matysiak J. Chem. Phys. 158, 085104 (2023) Read the article → First principles study on stacking-dependent electronic structure of CrI3/α- heterostructures  Tianyu Liu, Zhixiong Yang, Aolin Li, and Fangping Ouyang Journal of Applied Physics 133, 085703 (2023) Read the article → Quantifying dynamical heterogeneity length scales of interface water across model membrane phase transitions  Sheeba Malik, Smarajit Karmakar, and Ananya Debnath J. Chem. Phys. 158, 091103 (2023) Read the article → Redshift and amplitude increase in the dielectric function of corundum-like -(TixGa1−x)2O3    Elias Kluth, Michael Fay, Christopher Parmenter, Joseph Roberts, Emily Smith, Craig Stoppiello, Fabien Massabuau, Rüdiger Goldhahn, and Martin Feneberg Appl. Phys. Lett. 122, 092101 (2023) Read the article → Machine learning based charge mobility prediction for organic semiconductors  Tianhao Tan, and Dong Wang J. Chem. Phys. 158, 094102 (2023) Read the article → On the self-consistency of DFT-1/2  Hanli Cui, Shengxin Yang, Kan-Hao Xue, Jinhai Huang, and Xiangshui Miao J. Chem. Phys. 158, 094103 (2023) Read the article → Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons    Zhandos A. Moldabekov, Mani Lokamani, Jan Vorberger, Attila Cangi, and Tobias Dornheim J. Chem. Phys. 158, 094105 (2023) Read the article → Benchmarking two-photon absorption strengths of rhodopsin chromophore models with CC3 and CCSD methodologies: An assessment of popular density functional approximations  Saruti Sirimatayanant, and Tadeusz Andruniów J. Chem. Phys. 158, 094106 (2023) Read the article → An ab initio method on large sized molecular aggregate system: Predicting absorption spectra of crystalline organic semiconducting films    Wenlan Liu, and Denis Andrienko J. Chem. Phys. 158, 094108 (2023) Read the article → Electronic structure theory on modeling short-range noncovalent interactions between amino acids  Corentin Villot, and Ka Un Lao J. Chem. Phys. 158, 094301 (2023) Read the article → Physical origins of optical anisotropy in quantum-confined semiconductors: The roles of valence band mixing, transition broadening, and state filling  M. Lazarev, A. Rudra, and E. Kapon Journal of Applied Physics 133, 094301 (2023) Read the article → High-precision cavity-enhanced spectroscopy for studying the H2–Ar collisions and interactions  N. Stolarczyk, G. Kowzan, F. Thibault, H. Cybulski, M. Słowiński, Y. Tan, J. Wang, A.-W. Liu, S.-M. Hu, and P. Wcisło J. Chem. Phys. 158, 094303 (2023) Read the article → Influence of the environment on the infrared spectrum of alanine: An effective mode analysis  Jessica Bowles, Sascha Jähnigen, Rodolphe Vuilleumier, Florent Calvo, Carine Clavaguéra, and Federica Agostini J. Chem. Phys. 158, 094305 (2023) Read the article → A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors  I. Agustín Aucar, Mariano T. Colombo Jofré, and Gustavo A. Aucar J. Chem. Phys. 158, 094306 (2023) Read the article → High temperature spectroscopy of ensembles of nitrogen-vacancy centers in diamond    Mohammed Attrash, Oleg Shtempluck, and Eyal Buks Journal of Applied Physics 133, 094401 (2023) Read the article → Free energy barriers for anti-freeze protein engulfment in ice: Effects of supercooling, footprint size, and spatial separation  Hossam Farag, and Baron Peters J. Chem. Phys. 158, 094501 (2023) Read the article → Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction  Xia-Guang Zhang, Yu Zhao, Si Chen, Shu-Ming Xing, Jin-Chao Dong, and Jian-Feng Li J. Chem. Phys. 158, 094704 (2023) Read the article → Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading  Yifan Xie, Jian-Li Shao, Rui Liu, and Pengwan Chen J. Chem. Phys. 158, 094706 (2023) Read the article → Ab initio study of water dissociation on a charged Pd(111) surface      Karen Fidanyan, Guoyuan Liu, and Mariana Rossi J. Chem. Phys. 158, 094707 (2023) Read the article → First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis  Imen Said, Saber Gueddida, Mohamed Barhoumi, Fabien Pascale, Moncef Said, and Sébastien Lebègue J. Chem. Phys. 158, 094708 (2023) Read the article → Effects of interfacial molecular mobility on thermal boundary conductance at solid–liquid interface  Abhijith Anandakrishnan, Bladimir Ramos-Alvarado, Sridhar Kumar Kannam, and Sarith P. Sathian J. Chem. Phys. 158, 094710 (2023) Read the article → Temperature dependence of DNA elasticity: An all-atom molecular dynamics simulation study    Yahong Zhang, Linli He, and Shiben Li J. Chem. Phys. 158, 094902 (2023) Read the article → Concave polymer brushes inwardly grafted in spherical cavities  Andrey Milchev, and Peicho Petkov J. Chem. Phys. 158, 094903 (2023) Read the article → Impact of interfacial compositional diffusion on interfacial phonon scattering and transmission in GaN/AlN heterostructure  Xinyu Liu, Quanjie Wang, Renzong Wang, Sheng Wang, and Xiangjun Liu Journal of Applied Physics 133, 095101 (2023) Read the article → Correlation between protein conformations and water structure and thermodynamics at high pressure: A molecular dynamics study of the Bovine Pancreatic Trypsin Inhibitor (BPTI) protein  Umesh C. Roy, and Pradipta Bandyopadhyay J. Chem. Phys. 158, 095102 (2023) Read the article → An operative framework to model mucus clearance in silico by coupling cilia motion with the liquid environment      Emeline Laborie, Simone Melchionna, and Fabio Sterpone J. Chem. Phys. 158, 095103 (2023) Read the article → Unusual mechanical strengths of Ta2O5 stable phases: A first-principles calculation study  Yuxi He, and Hong Sun Journal of Applied Physics 133, 095103 (2023) Read the article → Structures and properties of uranium–niobium intermetallic compounds under high pressure: A first principles study  Nanyun Bao, Qunchao Tong, Fangyu Guo, Shen Zhang, Dongdong Kang, Akinwumi Akinpelu, Jian Lv, Yansun Yao, and Jiayu Dai Journal of Applied Physics 133, 095901 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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