Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2022 Quantum Chemistry My Settings A mechanism of intrinsic ion diffusion in UN and UC nanocrystals bulk. A molecular dynamic simulation  Sergey S. Pitskhelaury, Dastan D. Seitov, and Kirill A. Nekrasov AIP Conference Proceedings 2466, 030004 (2022) Read the article → Contribution of the distorted Jahn-Teller complexes to the elastic moduli in fluorite crystal  M. N. Sarychev, W. A. L. Hosseny, V. A. Ulanov, A. V. Egranov, V. T. Surikov, I. V. Zhevstovskikh, N. S. Averkiev, and V. V. Gudkov AIP Conference Proceedings 2466, 030013 (2022) Read the article → Tight-binding Hamiltonian peculiarities when estimating magnetic transition temperature  I. V. Kashin, A. O. Gerasimov, and A. Yu. Kilmetov AIP Conference Proceedings 2466, 030026 (2022) Read the article → The vibrational properties study of α-GeO2 crystals with oxygen vacancies  A. N. Kislov, and I. G. Emel'yanov AIP Conference Proceedings 2466, 030027 (2022) Read the article → A mechanism of cation diffusion in ThO2 nanocrystal bulk. A molecular dynamic simulation  D. D. Seitov, S. S. Pitskhelaury, K. A. Nekrasov, A. S. Boyarchenkov, and A. Ya. Kupryazhkin AIP Conference Proceedings 2466, 030040 (2022) Read the article → Half-century old Berkeley idea now finding missing links of nuclear quadrupole moments    Heinz Haas Journal of Vacuum Science & Technology A 40, 042802 (2022) Read the article → 6p valence relativistic effects in 5d photoemission spectrum of Pb atom and bonding properties of Pb-dimer using Dirac–Hartree–Fock formalism including many-body effects  Paul S. Bagus, and Sefik Suzer Journal of Vacuum Science & Technology A 40, 043205 (2022) Read the article → Prediction of phase formation of high–entropy alloys of groups IV and V  A. S. Russkih, I. A. Balyakin, S. A. Krasikov, and E. M. Zhilina AIP Conference Proceedings 2466, 050050 (2022) Read the article → Quantum-chemical study of semiconductor quantum dots CdS/ZnS and liquid-crystalline polymers for optoelectronic materials  Ksenia A. Romanova, and Yuriy G. Galyametdinov AIP Conference Proceedings 2466, 060011 (2022) Read the article → Simulation of lattice properties of SnSe based on Ab initio calculations and machine learning  A. N. Filanovich, and A. A. Povzner AIP Conference Proceedings 2466, 060045 (2022) Read the article → First-principles study of electronic and optical properties of small edge-functionalized penta-graphene quantum dots      Minh Triet Dang, Pham Thi Bich Thao, Tran Thi Ngoc Thao, and Nguyen Thanh Tien AIP Advances 12, 065008 (2022) Read the article → The impact of strain on growth mode in chemical vapor deposited mono- and few-layer MoS2    Jonathan Rommelfangen, Sven Reichardt, Van Ben Chu, Ludger Wirtz, Phillip J. Dale, and Alex Redinger AIP Advances 12, 065010 (2022) Read the article → Universal anharmonic potential energy surfaces for XY2-type molecules      Daniel Sadowsky AIP Advances 12, 065012 (2022) Read the article → Simultaneous improvement of magnetic-field-induced working temperature and mechanical properties in Ni–Mn–In shape memory alloy    Tianyou Ma, Kun Zhang, Binglun Han, Lei Zhao, Wenbin Zhao, Cheng Wang, Rui Liu, Xiaohua Tian, and Changlong Tan AIP Advances 12, 065107 (2022) Read the article → Affections of dynamic ductility and molecular friction for kinetic properties of bio-molecules in multidimensional landscape model    Yue Zheng, Yanyu Zhao, Junjun Xu, and Ke Tang AIP Advances 12, 065111 (2022) Read the article → Research on BG characteristics of a new multi-bandgap PnC    Yake Dong, Min Nan, Kai Du, Yufan He, Guangyu Chen, and Biao Yang AIP Advances 12, 065306 (2022) Read the article → A unified approach for calculating free energies of liquid and defective crystals based on thermodynamic integration  Jinping Luo, Chenyang Zhou, Qihang Li, and Lijun Liu J. Chem. Phys. 156, 214113 (2022) Read the article → Effects of carrier storage in an uncapped Ge–Si core–shell nanocrystal on simulated nano-electron beam induced current  Abdelillah El Hdiy Journal of Applied Physics 131, 214304 (2022) Read the article → Understanding of glass-forming ability of Zr–Cu alloys from the perspective of vibrational entropy of crystalline phases    Heng Kang, Ji Wang, Yanhui Zhang, Zijing Li, Shidong Feng, Juntao Huo, and Li-Min Wang Journal of Applied Physics 131, 215103 (2022) Read the article → Detection of near-interface traps in NO annealed 4H-SiC metal oxide semiconductor capacitors combining different electrical characterization methods    Arnar M. Vidarsson, Jordan R. Nicholls, Daniel Haasmann, Sima Dimitrijev, and Einar Ö. Sveinbjörnsson Journal of Applied Physics 131, 215702 (2022) Read the article → Toward machine learning for microscopic mechanisms: A formula search for crystal structure stability based on atomic properties  Udaykumar Gajera, Loriano Storchi, Danila Amoroso, Francesco Delodovici, and Silvia Picozzi Journal of Applied Physics 131, 215703 (2022) Read the article → Melting points of water models: Current situation    S. Blazquez, and C. Vega J. Chem. Phys. 156, 216101 (2022) Read the article → Osmotic second virial coefficients for hydrophobic interactions as a function of solute size  Hidefumi Naito, Ryuichi Okamoto, Tomonari Sumi, and Kenichiro Koga J. Chem. Phys. 156, 221104 (2022) Read the article → Modeling colloidal interactions that predict equilibrium and non-equilibrium states  Brian K. Ryu, Scott M. Fenton, Tuan T. D. Nguyen, Matthew E. Helgeson, and Roseanna N. Zia J. Chem. Phys. 156, 224101 (2022) Read the article → Novel methodology for systematically constructing global effective models from ab initio-based surfaces: A new insight into high-resolution molecular spectra analysis  Michael Rey J. Chem. Phys. 156, 224103 (2022) Read the article → Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings  Grégoire David, Nadia Ben Amor, Tao Zeng, Nicolas Suaud, Georges Trinquier, and Jean-Paul Malrieu J. Chem. Phys. 156, 224104 (2022) Read the article → Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom  Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès, Eleonora Luppi, and Julien Toulouse J. Chem. Phys. 156, 224106 (2022) Read the article → Multi-center bonds as resonance hybrids: A real space perspective  L. Reuter, N. van Staalduinen, J. Simons, J. Ludovicy, and A. Lüchow J. Chem. Phys. 156, 224107 (2022) Read the article → Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations  Xiang Yuan, Lucas Visscher, and André Severo Pereira Gomes J. Chem. Phys. 156, 224108 (2022) Read the article → Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide  Nicole Weike, Emma Chanut, Hannes Hoppe, and Wolfgang Eisfeld J. Chem. Phys. 156, 224109 (2022) Read the article → Investigation of negative-ion resonances using a subspace-projected multiconfigurational electron propagator perturbed with a complex absorbing potential  Subhasish Das, and Kousik Samanta J. Chem. Phys. 156, 224110 (2022) Read the article → Phase transition of a MoS2 monolayer through top layer desulfurization by He+ ion irradiation  Sang Wook Han, Won Seok Yun, Manil Kang, Sangsun Lee, and Jusang Park Journal of Applied Physics 131, 224301 (2022) Read the article → Ultrafast bandgap narrowing and cohesion loss of photoexcited fused silica  Arshak Tsaturyan, Elena Kachan, Razvan Stoian, and Jean-Philippe Colombier J. Chem. Phys. 156, 224301 (2022) Read the article → Correlation lengths in nanoconfined water and transport properties  Shubham Kumar, and Biman Bagchi J. Chem. Phys. 156, 224501 (2022) Read the article → Quantum efficiency of InGaN–GaN multi-quantum well solar cells: Experimental characterization and modeling  Alessandro Caria, Marco Nicoletto, Carlo De Santi, Matteo Buffolo, Xuanqi Huang, Houqiang Fu, Hong Chen, Yuji Zhao, Gaudenzio Meneghesso, Enrico Zanoni, and Matteo Meneghini Journal of Applied Physics 131, 224501 (2022) Read the article → Ultrafast vibrational dynamics of the free OD at the air/water interface: Negligible isotopic dilution effect but large isotope substitution effect    Mohammed Ahmed, Satoshi Nihonyanagi, and Tahei Tahara J. Chem. Phys. 156, 224701 (2022) Read the article → Investigation of the bulk and point defect properties in uranium–plutonium mixed oxides (U,Pu)O2 using DFT+U: Effect of a low americium content    Martin S. Talla Noutack, Grégory Geneste, Gérald Jomard, and Michel Freyss Journal of Applied Physics 131, 225106 (2022) Read the article → The atomistic mechanism of notch sensitivity on the deformation mode in metallic glasses  Ming Cheng, Yuxin Zhang, Lingyi Meng, and Xiaohu Yao Journal of Applied Physics 131, 225108 (2022) Read the article → Simulation analysis of high-field carrier transport in wide-bandgap semiconductors considering tunable band structures and scattering processes  H. Tanaka, T. Kimoto, and N. Mori Journal of Applied Physics 131, 225701 (2022) Read the article → Erratum: "Molecular dynamics simulation of electric-field-induced self-assembly of diblock copolymers" [J. Chem. Phys. 144, 234901 (2016)]  Qiuzhi Zhang, Rui Xu, Di Kan, and Xuehao He J. Chem. Phys. 156, 229901 (2022) Read the article → Erratum: "A stochastic approach to unitary coupled cluster" [J. Chem. Phys. 153, 214106 (2020)]  Maria-Andreea Filip, and Alex J. W. Thom J. Chem. Phys. 156, 229902 (2022) Read the article → Spatially composition-graded monolayer tungsten selenium telluride  Kai Xu, Zheng Hao, Hussain Alsalman, Junzhe Kang, Changqiang Chen, Zhiyu Wang, Zijing Zhao, Tony Low, and Wenjuan Zhu Appl. Phys. Lett. 120, 231903 (2022) Read the article → On native point defects in ZnSe  Yifeng Wu, Kelsey J. Mirrielees, and Douglas L. Irving Appl. Phys. Lett. 120, 232102 (2022) Read the article → Resistive switching behavior of the memristor based on WS2 nanosheets and polyvinylpyrrolidone nanocomposites  Qing Cao, Limiao Xiong, Xudong Yuan, Pengcheng Li, Jun Wu, Hailin Bi, and Jun Zhang Appl. Phys. Lett. 120, 232105 (2022) Read the article → Identifying the octupole antiferromagnetic domain orientation in Mn3NiN by scanning anomalous Nernst effect microscopy  F. Johnson, J. Kimák, J. Zemen, Z. Šobáň, E. Schmoranzerová, J. Godinho, P. Němec, S. Beckert, H. Reichlová, D. Boldrin, J. Wunderlich, and L. F. Cohen Appl. Phys. Lett. 120, 232402 (2022) Read the article → Large out-of-plane piezoelectric response in ferromagnetic monolayer NiClI  San-Dong Guo, Yu-Tong Zhu, Ke Qin, and Yee-Sin Ang Appl. Phys. Lett. 120, 232403 (2022) Read the article → Asymmetric ground states in La0.67Sr0.33MnO3/BaTiO3 heterostructures induced by flexoelectric bending  Mingqun Qi, Zhen Yang, Shengru Chen, Shan Lin, Qiao Jin, Haitao Hong, Dongke Rong, Haizhong Guo, Can Wang, Ziyu Wang, Kui-Juan Jin, Zhenping Wu, and Er-Jia Guo Appl. Phys. Lett. 120, 233103 (2022) Read the article → Pressure-induced phase transitions in weak interlayer coupling CdPS3  Mengmeng Niu, Haowei Cheng, Xianglin Li, Jia Yu, Xiaowei Yang, Yuqin Gao, Ruigang Liu, Yang Cao, Kaiyue He, Xiaoji Xie, Qian Shen, Min Lu, Lin Wang, Tingting Yin, and Jiaxu Yan Appl. Phys. Lett. 120, 233104 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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