Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2023 Quantum Chemistry MY SETTINGS > Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems    Atsuto Seko Journal of Applied Physics 133, 011101 (2023) Read the article → Growing fields in a temporal photonic (time) crystal with a square profile of the permittivity  J. G. Gaxiola-Luna, and P. Halevi Appl. Phys. Lett. 122, 011702 (2023) Read the article → Linear polymer chain diffusion in semi-flexible polymer network: A dissipative particle dynamics study  Yu Lu, and Guo-Hui Hu Physics of Fluids 35, 012007 (2023) Read the article → Transition of catalytic recombination pathways on silica-based thermal protection materials at different temperatures using reactive molecular dynamics method  Qin Li, Xiaofeng Yang, Wei Dong, Ziyi Wang, Yanxia Du, and Yewei Gui Physics of Fluids 35, 012105 (2023) Read the article → On the charge density and potential near the surface of a field emitter    C. J. Edgcombe Journal of Vacuum Science & Technology B 41, 012803 (2023) Read the article → Propagation characteristics of longitudinal modes in dusty plasmas  Aamir Shahzad, Amjad Sohail, Alina Manzoor, Muhammad Ikram, Adil Loya, Amam Ur Rehman, and Muhammad Asif Shakoori Physics of Plasmas 30, 013702 (2023) Read the article → State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects    Chenchen Song J. Chem. Phys. 158, 014101 (2023) Read the article → Development of nonlocal kinetic-energy density functional for the hybrid QM/MM interaction  Hideaki Takahashi J. Chem. Phys. 158, 014102 (2023) Read the article → ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set  Marcel Müller, Andreas Hansen, and Stefan Grimme J. Chem. Phys. 158, 014103 (2023) Read the article → Accurate Hellmann–Feynman forces from density functional calculations with augmented Gaussian basis sets  Shivesh Pathak, Ignacio Ema López, Alex J. Lee, William P. Bricker, Rafael López Fernández, Susi Lehtola, and Joshua A. Rackers J. Chem. Phys. 158, 014104 (2023) Read the article → Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems  Daochi Zhang, Lijun Zuo, Lyuzhou Ye, Zi-Hao Chen, Yao Wang, Rui-Xue Xu, Xiao Zheng, and YiJing Yan J. Chem. Phys. 158, 014106 (2023) Read the article → Thermoelectric transport properties of orthorhombic RbBaX (X = Sb, Bi) with strong anharmonicity  Xuhao Song, Yinchang Zhao, Min He, Jun Ni, Sheng Meng, and Zhenhong Dai J. Chem. Phys. 158, 014107 (2023) Read the article → Low-frequency anharmonic couplings in crystalline bromoform: Theory    Beliz Sertcan, Seyyed Jabbar Mousavi, Marcella Iannuzzi, and Peter Hamm J. Chem. Phys. 158, 014203 (2023) Read the article → Spectroscopic snapshot for neutral water nonamer (H2O)9: Adding a H2O onto a hydrogen bond-unbroken edge of (H2O)8  Huijun Zheng, Yang-Yang Zhang, Tiantong Wang, Shuai Jiang, Wenhui Yan, Chong Wang, Ya Zhao, Han-Shi Hu, Jiayue Yang, Weiqing Zhang, Guorong Wu, Dongxu Dai, Gang Li, Jun Li, Xueming Yang, and Ling Jiang J. Chem. Phys. 158, 014301 (2023) Read the article → Nuclear wave-packet-propagation-based study of the electron-coupled, proton-transfer process in the charge-transfer state of FHCl exhibiting three electronic states in full-dimensional space    Pinit Ariyageadsakul, and Kyoung Koo Baeck J. Chem. Phys. 158, 014302 (2023) Read the article → The ionic and ground states of gamma-pyrone. The photoionization spectrum studied by synchrotron radiation and interpreted by configuration interaction and density functional calculations    Michael H. Palmer, Marcello Coreno, Monica de Simone, Cesare Grazioli, Nykola C. Jones, Søren Vrønning Hoffmann, R. Alan Aitken, and Dheirya K. Sonecha J. Chem. Phys. 158, 014304 (2023) Read the article → Charge transfer in sodium iodide collisions  Patrik Hedvall, Michael Odelius, and Åsa Larson J. Chem. Phys. 158, 014305 (2023) Read the article → Single atom alloy clusters Agn−1X− (X = Cu, Au; n = 7–20) reacting with O2: Symmetry-adapted orbital model  Qiuying Du, Lulu Huang, Jiaqi Fu, Yongjun Cao, Xiaopeng Xing, and Jijun Zhao J. Chem. Phys. 158, 014306 (2023) Read the article → Bonding and antibonding characters of the first order reduced density matrix. A new look at two charge-shift bonds  Karem Hernández-Lechuga, Julio-Manuel Hernández-Pérez, and Minhhuy Hô J. Chem. Phys. 158, 014307 (2023) Read the article → Microscopic observation of two-level systems in a metallic glass model    Felix C. Mocanu, Ludovic Berthier, Simone Ciarella, Dmytro Khomenko, David R. Reichman, Camille Scalliet, and Francesco Zamponi J. Chem. Phys. 158, 014501 (2023) Read the article → Free energy calculations and unbiased molecular dynamics targeting the liquid–liquid transition in water no man's land  Alexandre Jedrecy, A. Marco Saitta, and Fabio Pietrucci J. Chem. Phys. 158, 014502 (2023) Read the article → Diameter-dependent ultrafast lithium-ion transport in carbon nanotubes  Zhong-Heng Fu, Xiang Chen, Nan Yao, Le-Geng Yu, Xin Shen, Shaochen Shi, Rui Zhang, Zhengju Sha, Shuai Feng, Yu Xia, and Qiang Zhang J. Chem. Phys. 158, 014702 (2023) Read the article → Computational description of surface hydride phases on Pt(111) electrodes  Selwyn Hanselman, Federico Calle-Vallejo, and Marc T. M. Koper J. Chem. Phys. 158, 014703 (2023) Read the article → The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2  B. Smits, and M. F. Somers J. Chem. Phys. 158, 014704 (2023) Read the article → Effective electronic band structure of monoclinic alloy semiconductor      Ankit Sharma, and Uttam Singisetti AIP Advances 13, 015101 (2023) Read the article → First-principles based computational framework for the thermal conductivity of complex intermetallics: The case study of MgZn2 and Mg4Zn7  Ao Wang, Shouhang Li, Tao Ying, Xiaoqin Zeng, and Hua Bao Journal of Applied Physics 133, 015101 (2023) Read the article → Locating dynamic contributions to allostery via determining rates of vibrational energy transfer  Humanath Poudel, and David M. Leitner J. Chem. Phys. 158, 015101 (2023) Read the article → Thermoelectric properties of C2P4 monolayer: A first principle study  Parbati Senapati, Ajay Kumar, and Prakash Parida Journal of Applied Physics 133, 015102 (2023) Read the article → Extracting the excitonic Hamiltonian of a chlorophyll dimer from broadband two-dimensional electronic spectroscopy  Kristina Zakutauskaitė, Mindaugas Mačernis, Hoang H. Nguyen, Jennifer P. Ogilvie, and Darius Abramavičius J. Chem. Phys. 158, 015103 (2023) Read the article → Effect of doped nano-SiO2, Al2O3, and polyhedral oligomeric sesquisiloxane on the thermodynamic properties of cellulose    Can Ding, Luotian Liu, and Lu Feng AIP Advances 13, 015104 (2023) Read the article → The multi-bandgap of local effect phononic crystal    Yake Dong, Xiusong Ye, Guangyu Chen, and Min Nan AIP Advances 13, 015106 (2023) Read the article → Incomplete activation and ionization of dopants in Si at room temperature    Luigi Abenante AIP Advances 13, 015109 (2023) Read the article → Molecular simulation on the effect of formation depth on methane adsorption by clay minerals    Yijie Deng, Dongbo Wang, and Yixiao Han AIP Advances 13, 015302 (2023) Read the article → 8-band k p modeling of strained InxGa(1−x)As/InP heterostructure nanowires  Navya Sri Garigapati, and Erik Lind Journal of Applied Physics 133, 015701 (2023) Read the article → Atomic-displacement threshold energies and defect generation in irradiated β-Ga2O3: A first-principles investigation  Blair R. Tuttle, Nathaniel J. Karom, Andrew O'Hara, Ronald D. Schrimpf, and Sokrates T. Pantelides Journal of Applied Physics 133, 015703 (2023) Read the article → Atomistic understanding of the influences of defects on the spall damage of aluminum under multiple shock loadings  Tingting Zhou, Qian Zhang, Jianwei Yin, Anmin He, and Pei Wang Journal of Applied Physics 133, 015901 (2023) Read the article → Experimental study of nonlinear states of oscillating water column in waves  Chongwei Zhang, Jierao Dai, Lin Cui, and Dezhi Ning Physics of Fluids 35, 017108 (2023) Read the article → Effects of heave motion of an elastically supported floating oscillating water column device on wave energy harvesting efficiency  Mohammad Rashed Mia, Ming Zhao, and Helen Wu Physics of Fluids 35, 017115 (2023) Read the article → Anti-coronavirus potential activity of phytochemicals contained in Intsia bijuga (Colebr.) Kuntze through in silico molecular docking studies  Melisnawati H. Angio, Elga Renjana, and Elok Rifqi Firdiana AIP Conference Proceedings 2606, 020005 (2023) Read the article → Anticancer activity through inhibition of BCL6BTB of chalcone – Thiourea hybrid compounds: A molecular docking study  Win Win Mar, Kautsar Ul Haq, Rahmanto Aryabraga Rusdipoetra, Rd Praditya Fadly Chandra Samiadji, Ali Rohman, Ni Nyoman Tri Puspaningsih, and Hery Suwito AIP Conference Proceedings 2679, 050009 (2023) Read the article → Features of autoparametric vibrations on the basic harmony in 3-phase electroferromagnetic AP - Circuits with common and separate magnetic outs  Nuriddin Khalilov AIP Conference Proceedings 2552, 050028 (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. 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