Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2023 Quantum Chemistry MY SETTINGS > Singular Lagrangians and the Dirac–Bergmann algorithm in classical mechanics  J. David Brown American Journal of Physics 91, 214 (2023) Read the article → Improved and Always Improving: Reference Formulations for Thermophysical Properties of Water    Allan H. Harvey, Jan Hrubý, and Karsten Meier Journal of Physical and Chemical Reference Data 52, 011501 (2023) Read the article → Ambipolar charge transport in a non-fullerene acceptor    Franziska H. Hasenburg, Kun-Han Lin, Bas van der Zee, Paul W. M. Blom, Denis Andrienko, and Gert-Jan A. H. Wetzelaer APL Materials 11, 021105 (2023) Read the article → Gliding of conducting dislocations in SrTiO3 at room temperature: Why oxygen vacancies are strongly bound to the cores of dislocations    Christian Rodenbücher, Gustav Bihlmayer, Carsten Korte, and Kristof Szot APL Materials 11, 021108 (2023) Read the article → Bulk–edge correspondence for unbounded Dirac–Landau operators  H. D. Cornean, M. Moscolari, and K. S. Sørensen J. Math. Phys. 64, 021902 (2023) Read the article → Effect of substitution of 3d, 4d and 5d elements on structural, electronic, magnetic properties and XMCD spectra of Co-based full Heusler alloys: A DFT study    Rajeev Dutt, and Aparna Chakrabarti AIP Advances 13, 025152 (2023) Read the article → Elastic, electronic, optical, and thermodynamic properties of M2SeC (M = Hf, Zr) under high pressure      Mehnaj Akhter, Md Shamim Ahasan, M. A. Ali, and F. Parvin AIP Advances 13, 025154 (2023) Read the article → A first-principles investigation on the adsorption of octanal and nonanal molecules with decorated monolayer WS2 as promising gas sensing platform    Aref Aasi, Sahar Ebrahimi Bajgani, and Balaji Panchapakesan AIP Advances 13, 025157 (2023) Read the article → Study into the effects of the OH radical on the structural and electronic properties of graphene nanoribbons  Hakima Salman Jabr, and Rajaa Hussein Abd Ali AIP Conference Proceedings 2414, 030006 (2023) Read the article → Molecular dynamics study of high-velocity impact of silicon carbide nanorod  A. V. Utkin, V. M. Fomin, and V. B. Utkin AIP Conference Proceedings 2504, 030064 (2023) Read the article → Synthesis of novel nano co-polymer as pH sensitive drug delivery system, experimental and theoretical study  Ali Ahmed Abdulridha, Nabeel Abed Abdul-Rida, and Mohammad N. AL-Baiati AIP Conference Proceedings 2414, 050019 (2023) Read the article → Comparison study of vibration frequencies and electronic properties by quantum mechanical calculation for open geodesic polyarene molecules  Huda N. Al-Ani AIP Conference Proceedings 2414, 050052 (2023) Read the article → 2021 JCP Emerging Investigator Special Collection  Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, and Tianquan Lian J. Chem. Phys. 158, 060401 (2023) Read the article → Machine learning-aided Genetic algorithm in investigating the structure–property relationship of SmFe12-based structures    Duong-Nguyen Nguyen, and Hieu-Chi Dam Journal of Applied Physics 133, 063902 (2023) Read the article → Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability  Van-Quan Vuong, and Qiang Cui J. Chem. Phys. 158, 064111 (2023) Read the article → The core ionization energies calculated by delta SCF and Slater's transition state theory  Kimihiko Hirao, Takahito Nakajima, Bun Chan, and Ho-Jin Lee J. Chem. Phys. 158, 064112 (2023) Read the article → On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids    Graziano Amati, Johan E. Runeson, and Jeremy O. Richardson J. Chem. Phys. 158, 064113 (2023) Read the article → Self-consistent implementation of locally scaled self-interaction-correction method  Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, and Rajendra R. Zope J. Chem. Phys. 158, 064114 (2023) Read the article → Direct observation of conformations of a high-mobility n-type low-bandgap copolymer in solutions and solid films  Xinmao Li, Jianxin Guan, Chengzhen Shen, Zhihao Yu, and Junrong Zheng J. Chem. Phys. 158, 064202 (2023) Read the article → Aggregation of nucleobases and metabolites: Adenine-theobromine trimers  Ander Camiruaga, Imanol Usabiaga, Paul Pinillos, Francisco J. Basterretxea, José A. Fernández, and Rodrigo Martínez J. Chem. Phys. 158, 064304 (2023) Read the article → Non-equilibrium view of the amorphous solidification of liquids with competing interactions  Ana Gabriela Carretas-Talamante, Jesús Benigno Zepeda-López, Edilio Lázaro-Lázaro, Luis Fernando Elizondo-Aguilera, and Magdaleno Medina-Noyola J. Chem. Phys. 158, 064506 (2023) Read the article → Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water  Ashley K. Borkowski, N. Ian Campbell, and Ward H. Thompson J. Chem. Phys. 158, 064507 (2023) Read the article → First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals  François Mairesse, Lorenzo Maschio, and Benoît Champagne J. Chem. Phys. 158, 064707 (2023) Read the article → Nonadiabatic molecular dynamics investigation on charge separation in rutile TiO2/h-BN interfaces  Zixuan Li, Junhao Peng, Hongfu Huang, Huafeng Dong, Le Huang, Minru Wen, and Fugen Wu Journal of Applied Physics 133, 065106 (2023) Read the article → Effects of impurities on the cooling of photoexcited carriers in La1−xSrxCoO3−δ: A DFT and nonadiabatic molecular dynamics study  Fang Bian, XinGe Wu, Shuai Shao, XiangYing Meng, and GaoWu Qin Journal of Applied Physics 133, 065107 (2023) Read the article → Impedance modeling for excluding contact resistance from cross-plane electronic conductivity measurement of anisotropic two-dimensional Ti3C2Tx MXenes  Taron Makaryan, Yasuaki Okada, and Keigo Suzuki Journal of Applied Physics 133, 065304 (2023) Read the article → Direct observation of hydration of a Nafion membrane using APXPS and AIMD simulation  Chiyan Liu, Jian Liu, Yong Han, Zhangrui Wang, Hui Zhang, Xiaoming Xie, Bo Yang, and Zhi Liu J. Chem. Phys. 158, 071101 (2023) Read the article → Reflective graphene metasurface without a metallic plate  Taro Ikeda, Etsumi Kojima, Shinya Sugiura, and Hideo Iizuka Journal of Applied Physics 133, 073102 (2023) Read the article → Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights  Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, and Pavlo O. Dral J. Chem. Phys. 158, 074103 (2023) Read the article → Structural feature in dynamical processes accelerated transition state calculations  Hongsheng Cai, Guoyuan Liu, Peiqi Qiu, and Guangfu Luo J. Chem. Phys. 158, 074105 (2023) Read the article → Kinetics effect of hydrogen passivation on the zigzag edge growth of h-BN  Wenjing Zhao, and Junyi Zhu Journal of Applied Physics 133, 074302 (2023) Read the article → Metallic water: Transient state under ultrafast electronic excitation  Nikita Medvedev, Roman Voronkov, and Alexander E. Volkov J. Chem. Phys. 158, 074501 (2023) Read the article → Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces  Ren-Hui Zheng, Wen-Mei Wei, and Shuo-Cang Zhang J. Chem. Phys. 158, 074701 (2023) Read the article → Atomistic simulation of soft porous coordination polymers  James E. Carpenter, and Yamil J. Colón J. Chem. Phys. 158, 074901 (2023) Read the article → Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study  Tan Shi, Sixin Lyu, Zhengxiong Su, Yunpeng Wang, Xi Qiu, Dan Sun, Yong Xin, Wenjie Li, Jiang Cao, Qing Peng, Yuanming Li, and Chenyang Lu Journal of Applied Physics 133, 075103 (2023) Read the article → Multi-peak emission of In2O3 induced by oxygen vacancy aggregation  Yin-Hui Peng, Chang-Chun He, Yu-Jun Zhao, and Xiao-Bao Yang Journal of Applied Physics 133, 075702 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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. Please do not reply to this email, this email address is not monitored. 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