Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2022 Quantum Chemistry MY SETTINGS > Shear viscosity for finitely extensible chains with fluctuating internal friction and hydrodynamic interactions    R. Kailasham, Rajarshi Chakrabarti, and J. Ravi Prakash Journal of Rheology 67, 105 (2023) Read the article → Microscopic-macroscopic level densities for low excitation energies  A. G. Magner, A. I. Sanzhur, S. N. Fedotkin, A. I. Levon, U. V. Grygoriev, and S. Shlomo Low Temperature Physics 48, 920 (2022) Read the article → Impact of curvature-induced Dzyaloshinskii–Moriya interaction on magnetic vortex texture in spherical caps  Mykola I. Sloika, Yuri Gaididei, Volodymyr P. Kravchuk, Oleksandr V. Pylypovskyi, Denys Makarov, and Denis D. Sheka Low Temperature Physics 48, 956 (2022) Read the article → Fingerprint analysis of solvent utilized in Curcuma longa and Curcuma xanthorrhiza extraction using UV-VIS spectroscopy combined with chemometric  Yohanes Martono, and Jodelin Muninggar AIP Conference Proceedings 2542, 020004 (2022) Read the article → Construction of a complete human glucose-6-phosphate dehydrogenase dimer structure bound to glucose-6-phosphate and nicotinamide adenine dinucleotide phosphate cofactors using molecular docking approach  Maysaa Alakbaree, Sayazwani Amran, Mohd Shamsir, Haron Ahmed, Muaawia Hamza, Mona Alonazi, Arjumand Warsy, and Nurriza Ab Latif AIP Conference Proceedings 2394, 030006 (2022) Read the article → Preparation and theoretical study of chromium complexes with Cefaxime derivative and corrosion inhibition study  Sahar S. Hasan, Nafeesa J. Kadhim, and Ahlam M. Farhan AIP Conference Proceedings 2394, 040009 (2022) Read the article → Synthesis, characterization, biological evaluation, molecular docking, assess laser efficacy, thermal performance and optical stability study for new derivatives of bis-1,3-oxazepene and 1,3-diazepine  Adil Hussein Dalaf, Fawzi Hameed Jumaa, and Iman Ayoob Yass AIP Conference Proceedings 2394, 040037 (2022) Read the article → Bimolecular reactivity of 3d metal-centered excited states (Cr, Mn, Fe, Co)      Christoph Förster, and Katja Heinze Chem. Phys. Rev. 3, 041302 (2022) Read the article → High-energy P2-type Na-layered oxide cathode with sequentially occurred anionic redox and suppressed phase transition      Sangyeop Lee, Jungmin Kang, Min-kyung Cho, Hyunyoung Park, Wonseok Ko, Yongseok Lee, Jinho Ahn, Seokjin Lee, Eunji Sim, Kyuwook Ihm, Jihyun Hong, Hyungsub Kim, and Jongsoon Kim Applied Physics Reviews 9, 041405 (2022) Read the article → Nanosecond laser high-precision fabrication of microgrooves on TC4 surface: Morphology simulation and drag reduction performance of microgrooves  Xulin Wang, Jianwei Ma, Zhenyuan Jia, Chuanheng Gui, Xiaoqian Qi, and Wei Liu Journal of Laser Applications 34, 042047 (2022) Read the article → Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations    J. Li, I. Tezsevin, M. J. M. Merkx, J. F. W. Maas, W. M. M. Kessels, T. E. Sandoval, and A. J. M. Mackus Journal of Vacuum Science & Technology A 40, 062409 (2022) Read the article → Effect of diffusion on SnO2 clusters sensitivity to H2S gas: A transition state theory study  Mudar Ahmed Abdulsattar, Hayder M. Abduljalil, and Hussein Hakim Abed AIP Conference Proceedings 2394, 090009 (2022) Read the article → Studying of effect the physical properties of tin oxides are impurities with copper for H2S gas sensor detection preparation thin film by SILAR technique  Mahana M. Habeeb, and Abd-Jalel M. Hashem AIP Conference Proceedings 2394, 090019 (2022) Read the article → Effects of filling rates on the photonic band gaps in the photonic crystal  Ahmed M. Kadhim, and Hassan A. Yasser AIP Conference Proceedings 2394, 090031 (2022) Read the article → Effect of annealing on the structural and optical properties of Alsb thin films  Adil M. Ibraheim, and Sameer A. Maki AIP Conference Proceedings 2394, 090033 (2022) Read the article → Theoretical investigation of the structural stabilities and mechanical properties of AlP nanocrystals under influence of pressure: Insights from Ab-initio calculations  Hamid A. Fayyadh AIP Conference Proceedings 2394, 090036 (2022) Read the article → Controllable structures of metal-ligand Bipyrimidine molecules on electronics devices  Ayed F. Mushi, Rawaa M. Obaid, and Mohsin K. Al-Khaykanee AIP Conference Proceedings 2394, 090037 (2022) Read the article → Ideal simple shear strengths of two HfNbTaTi-based quinary refractory multi-principal element alloys    Shuozhi Xu, Wu-Rong Jian, and Irene J. Beyerlein APL Materials 10, 111107 (2022) Read the article → Cobalt as a promising dopant for producing semi-insulating β-Ga2O3 crystals: Charge state transition levels from experiment and theory      Palvan Seyidov, Joel B. Varley, Zbigniew Galazka, Ta-Shun Chou, Andreas Popp, Andreas Fiedler, and Klaus Irmscher APL Materials 10, 111109 (2022) Read the article → Magnetic hopfions in solids    Filipp N. Rybakov, Nikolai S. Kiselev, Aleksandr B. Borisov, Lukas Döring, Christof Melcher, and Stefan Blügel APL Materials 10, 111113 (2022) Read the article → Dynamical stability of random delayed FitzHugh–Nagumo lattice systems driven by nonlinear Wong–Zakai noise    Shuang Yang, Yangrong Li, and Tomás Caraballo J. Math. Phys. 63, 111512 (2022) Read the article → Cross-beam energy transfer between spatially smoothed laser beams  A. Oudin, A. Debayle, C. Ruyer, and D. Benisti Physics of Plasmas 29, 112112 (2022) Read the article → Effects of ion to electron temperatures on electrostatic solitons with applications to space plasma environments    C.-S. Jao, and L.-N. Hau Physics of Plasmas 29, 112304 (2022) Read the article → Evidence of direct charge transfer in plasmon-mediated photocatalytic water splitting: A time-dependent density functional theory study  Qingying Feng, Ying Zhang, Hao Feng, Dong Liu, and Qiang Li Physics of Fluids 34, 113323 (2022) Read the article → Study on anisotropic effect correction term of Virial–Peng–Long equation of state  Yue Peng, and Xinping Long AIP Advances 12, 115014 (2022) Read the article → Effect of halogen doping on the electronic, electrical, and optical properties of anatase TiO2    Petros-Panagis Filippatos, Nikolaos Kelaidis, Maria Vasilopoulou, Dimitris Davazoglou, and Alexander Chroneos AIP Advances 12, 115017 (2022) Read the article → Influence of isotope effect on radiation resistance of monocrystalline silicon    Yuehui Zhang, Jingbin Lu, Chengqian Li, Huan Qu, Xue Zhang, Zirui Situ, Xinrui Liu, and Yumin Liu AIP Advances 12, 115215 (2022) Read the article → Negative area-dependent nanoscale friction of annular graphene sheets    Hongwei Zhang, Jinfeng Qu, Zhongjun Guo, Longlong Huang, and Qingxia Xie AIP Advances 12, 115312 (2022) Read the article → Ultrafast inverse design of quantum dot optical spectra via a joint TD-DFT learning scheme and deep reinforcement learning    Hibiki Yoshida, Katsuyoshi Sakamoto, Naoya Miyashita, Koichi Yamaguchi, Qing Shen, Yoshitaka Okada, and Tomah Sogabe AIP Advances 12, 115316 (2022) Read the article → How good are recent density functionals for ground and excited states of one-electron systems?    Sebastian Schwalbe, Kai Trepte, and Susi Lehtola J. Chem. Phys. 157, 174113 (2022) Read the article → Many recent density functionals are numerically ill-behaved  Susi Lehtola, and Miguel A. L. Marques J. Chem. Phys. 157, 174114 (2022) Read the article → Proton-transfer spectroscopy beyond the normal-mode scenario    Florian N. Brünig, Paul Hillmann, Won Kyu Kim, Jan O. Daldrop, and Roland R. Netz J. Chem. Phys. 157, 174116 (2022) Read the article → Dual exponential coupled cluster theory: Unitary adaptation, implementation in the variational quantum eigensolver framework and pilot applications  Dipanjali Halder, V. S. Prasannaa, and Rahul Maitra J. Chem. Phys. 157, 174117 (2022) Read the article → Influence of the coordination defects on the dynamics and the potential energy landscape of two-dimensional silica  Projesh Kumar Roy, and Andreas Heuer J. Chem. Phys. 157, 174506 (2022) Read the article → Local order parameter that distinguishes crystalline and amorphous portions in polymer crystal lamellae  F. Takano, M. Hiratsuka, T. Aoyagi, and K. Z. Takahashi J. Chem. Phys. 157, 174507 (2022) Read the article → Chiral, magnetic, molecule-based materials: A chemical path toward spintronics and quantum nanodevices    Alicia Forment-Aliaga, and Alejandro Gaita-Ariño Journal of Applied Physics 132, 180901 (2022) Read the article → Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble    Per Lindgren, Georg Kastlunger, and Andrew A. Peterson J. Chem. Phys. 157, 180902 (2022) Read the article → Growth of fiberform nanostructures on metal surfaces by helium plasma irradiation  Shin Kajita, Atsushi M. Ito, and Kenzo Ibano Journal of Applied Physics 132, 181101 (2022) Read the article → Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis    Rodrigo P. Carvalho, Cleber F. N. Marchiori, Daniel Brandell, and C. Moyses Araujo J. Chem. Phys. 157, 181101 (2022) Read the article → Quantum dynamics using path integral coarse-graining      Félix Musil, Iryna Zaporozhets, Frank Noé, Cecilia Clementi, and Venkat Kapil J. Chem. Phys. 157, 181102 (2022) Read the article → Spin Hall angle in single-layer graphene    Juliana M. da Silva, Fernando A. F. Santana, Jorge G. G. S. Ramos, and Anderson L. R. Barbosa Journal of Applied Physics 132, 183901 (2022) Read the article → Phase stability and half-metallic character of off-stoichiometric Co2FeGa0.5Ge0.5 Heusler alloys  Zixi Chen, Yuya Sakuraba, Yoshio Miura, Zehao Li, Taisuke Sasaki, Hirofumi Suto, Varun K. Kushwaha, Tomoya Nakatani, Seiji Mitani, and Kazuhiro Hono Journal of Applied Physics 132, 183902 (2022) Read the article → Competing magnetic interactions driven tuning of spin-flop field and anomalous thermal expansion in MnTi1−xMnxO3  Pratap Pal, Aminur Rahaman, Jaskirat Brar, R. Bindu, and Debraj Choudhury Journal of Applied Physics 132, 183905 (2022) Read the article → Reversible canted persistent spin textures in two-dimensional ferroelectric bilayer WTe2  Moh. Adhib Ulil Absor, and Iman Santoso Journal of Applied Physics 132, 183906 (2022) Read the article → Magnetization reversal, critical behavior, and magnetocaloric effect in NdMnO3: The role of magnetic ordering of Nd and Mn moments  Yan Wang, Haiou Wang, Weishi Tan, and Dexuan Huo Journal of Applied Physics 132, 183907 (2022) Read the article → The fourth-order algebraic diagrammatic construction scheme for the polarization propagator  J. Leitner, A. L. Dempwolff, and A. Dreuw J. Chem. Phys. 157, 184101 (2022) Read the article → Enhanced sampling using replica exchange with nonequilibrium switches: A case study on simple models  Shaunak Badani, and Marimuthu Krishnan J. Chem. Phys. 157, 184102 (2022) Read the article → Potential dependence of OER/EOP performance on heteroatom-doped carbon materials by grand canonical density functional theory  Ge Feng, Wenwen Li, Jia Liu, Xing Zhong, Zihao Yao, Shengwei Deng, Wenan Zhang, Shibin Wang, and Jianguo Wang J. Chem. Phys. 157, 184105 (2022) Read the article → Impacts of polarizable continuum models on the SCF convergence and DFT delocalization error of large molecules  Fangning Ren, and Fang Liu J. Chem. Phys. 157, 184106 (2022) Read the article → Expansion of multicenter Coulomb integrals in terms of two-center integrals  Goran Kovačević J. Chem. Phys. 157, 184109 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2022 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. 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