Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert September 2022 Quantum Chemistry My Settings Density functional theory calculations for the electronic structure of carbon and copper co-doped TiO2 rutile model  Farman Ullah, Norani Muti Mohamed, Mohamed Shuaib Mohamed Saheed, and Chong Fai Kait AIP Conference Proceedings 2610, 030004 (2022) Read the article → Comparison of glancing-angle scatterings on different materials in a high aspect ratio plasma etching process using molecular dynamics simulation  Yao Du, Florian Krüger, Sang Ki Nam, Hoki Lee, Suyoung Yoo, Jacob Eapen, Mark J. Kushner, and Steven Shannon Journal of Vacuum Science & Technology A 40, 053007 (2022) Read the article → Molecular dynamics simulation of co-adsorbed terpinen-4-ol and 1,8-cineole on skin bilayer: Surface coverage and composition effects  Dinh Nhat Do, Xuan Cuong Luu, Tran Thi Bao Le, and Xuan-Tien Le AIP Conference Proceedings 2610, 070006 (2022) Read the article → A brief review of reconstructions and electronic structures of MoS2 zigzag edges  Kejie Bao, and Junyi Zhu Journal of Applied Physics 132, 080702 (2022) Read the article → Femtosecond diffraction and dynamic high pressure science    Justin S. Wark, Malcolm I. McMahon, and Jon H. Eggert Journal of Applied Physics 132, 080902 (2022) Read the article → Towards the modeling of the interplay between radiation induced segregation and sink microstructure    T. Schuler, M. Nastar, and F. Soisson Journal of Applied Physics 132, 080903 (2022) Read the article → Proper condensates and long range order    Detlev Buchholz J. Math. Phys. 63, 081905 (2022) Read the article → Multiferroic antiferromagnetic artificial synapse    John Nance, Kawsher A. Roxy, Sanjukta Bhanja, and Greg P. Carman Journal of Applied Physics 132, 084102 (2022) Read the article → Deep learning-based quasi-continuum theory for structure of confined fluids  Haiyi Wu, and N. R. Aluru J. Chem. Phys. 157, 084121 (2022) Read the article → Gaussian product rule for two-electron wave functions  Goran Kovačević J. Chem. Phys. 157, 084123 (2022) Read the article → Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a4− states of CH and CF  Thom H. Dunning, and Lu T. Xu J. Chem. Phys. 157, 084124 (2022) Read the article → The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca    Joani Mato, Demeter Tzeli, and Sotiris S. Xantheas J. Chem. Phys. 157, 084313 (2022) Read the article → Local collective dynamics at equilibrium BCC crystal–melt interfaces  Xin Zhang, Wenliang Lu, Zun Liang, Yashen Wang, Songtai Lv, Hongtao Liang, Brian B. Laird, and Yang Yang J. Chem. Phys. 157, 084709 (2022) Read the article → Flow-induced scission of wormlike micelles in nonionic surfactant solutions under shear flow  Yusuke Koide, and Susumu Goto J. Chem. Phys. 157, 084903 (2022) Read the article → Coarse-grained description of monounsaturated peroxidized phospholipid bilayers  Yangyang Zhang, Donghui Liu, Yiyang Zhang, Yachong Guo, Wenfei Li, and Fabrice Thalmann J. Chem. Phys. 157, 085103 (2022) Read the article → Improved resonance method for fatigue test of full-scale wind turbine blades    Aiguo Zhou, Jinlei Shi, Yi Ma, and Xiufeng Xu AIP Advances 12, 085223 (2022) Read the article → Diffusion coefficient of ions through graphene nanopores    Biyuan Liu, Le Zhou, Shuang Luo, Yanguang Zhou, Jinglei Yang, and Zhigang Li AIP Advances 12, 085227 (2022) Read the article → Role of critical thickness in SiGe/Si/SiGe heterostructure design for qubits      Yujia Liu, Kevin-P. Gradwohl, Chen-Hsun Lu, Thilo Remmele, Yuji Yamamoto, Marvin H. Zoellner, Thomas Schroeder, Torsten Boeck, Houari Amari, Carsten Richter, and Martin Albrecht Journal of Applied Physics 132, 085302 (2022) Read the article → First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites      Mehedi Hasan, Sharifa Nasrin, M. Nazrul Islam, and A. K. M. Akther Hossain AIP Advances 12, 085327 (2022) Read the article → On the nature of the chemical bond in valence bond theory  Sason Shaik, David Danovich, and Philippe C. Hiberty J. Chem. Phys. 157, 090901 (2022) Read the article → Introduction to nuclear spin waves in ferro- and antiferromagnets  Sergio M. Rezende Journal of Applied Physics 132, 091101 (2022) Read the article → Investigation of proton irradiation induced EC-0.9 eV traps in AlGaN/GaN high electron mobility transistors  Pengfei Wan, Weiqi Li, Xiaodong Xu, Yadong Wei, Hao Jiang, Jianqun Yang, Guojian Shao, Gang Lin, Chao Peng, Zhangang Zhang, and Xingji Li Appl. Phys. Lett. 121, 092102 (2022) Read the article → First-principles study of detrimental iodine vacancy in lead halide perovskite under strain and electron injection    Xin Xu, Zhenyuan Wu, Zebin Zhao, Zhengli Lu, Yujia Gao, Xi Huang, Jiawei Huang, Zheyu Zhang, Yating Cai, Yating Qu, Ni Cui, Weiguang Xie, Tingting Shi, and Pengyi Liu Appl. Phys. Lett. 121, 092106 (2022) Read the article → Relativistic atomic structure calculations of KIX with plasma parameters  Richa Paijwar, Rinku Sharma, and Alok K. Singh Jha Physics of Plasmas 29, 092702 (2022) Read the article → A multi-chord, two-color interferometer using Hilbert transform phase detection for measuring electron density in spheromak plasmas  A. C. Hossack, K. D. Morgan, C. J. Hansen, and D. A. Sutherland Review of Scientific Instruments 93, 093501 (2022) Read the article → Wavefunction embedding for molecular polaritons    Fabijan Pavošević, and Angel Rubio J. Chem. Phys. 157, 094101 (2022) Read the article → Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis  Abdulrahman Aldossary, and Martin Head-Gordon J. Chem. Phys. 157, 094102 (2022) Read the article → Electron transfer of functionalized quinones in acetonitrile  Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne, and Guillaume Jeanmairet J. Chem. Phys. 157, 094103 (2022) Read the article → Near-exact nuclear gradients of complete active space self-consistent field wave functions  James E. T. Smith, Joonho Lee, and Sandeep Sharma J. Chem. Phys. 157, 094104 (2022) Read the article → Density functionals for core excitations  Young Choon Park, Ajith Perera, and Rodney J. Bartlett J. Chem. Phys. 157, 094107 (2022) Read the article → Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results  Hiroshi Nakatsuji, and Hiroyuki Nakashima J. Chem. Phys. 157, 094109 (2022) Read the article → What is the optimal mGGA exchange functional for solids?    Péter Kovács, Fabien Tran, Peter Blaha, and Georg K. H. Madsen J. Chem. Phys. 157, 094110 (2022) Read the article → Hydrogen bond arrangements in (H2O)20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis  Joseph P. Heindel, Mikhail V. Kirov, and Sotiris S. Xantheas J. Chem. Phys. 157, 094301 (2022) Read the article → Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations    Ignacio Sanchez-Burgos, Andres R. Tejedor, Carlos Vega, Maria M. Conde, Eduardo Sanz, Jorge Ramirez, and Jorge R. Espinosa J. Chem. Phys. 157, 094503 (2022) Read the article → A theory for the stabilization of polar crystal surfaces by a liquid environment    Stephen J. Cox J. Chem. Phys. 157, 094701 (2022) Read the article → Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics    Ao Chen, Jia-Bo Le, Yongbo Kuang, and Jun Cheng J. Chem. Phys. 157, 094702 (2022) Read the article → Assessing the effect of a liquid water layer on the adsorption of hydrate anti-agglomerants using molecular simulations  Stephan Mohr, Rémi Pétuya, Juan Sarria, Nirupam Purkayastha, Scot Bodnar, Jonathan Wylde, and Ioannis N. Tsimpanogiannis J. Chem. Phys. 157, 094703 (2022) Read the article → On the choice of shape and size for truncated cluster-based x-ray spectral simulations of 2D materials  Jun-Rong Zhang, Sheng-Yu Wang, Guoyan Ge, Minrui Wei, Weijie Hua, and Yong Ma J. Chem. Phys. 157, 094704 (2022) Read the article → Constant-potential molecular dynamics simulations of molten salt double layers for FLiBe and FLiNaK    Luke Langford, Nicholas Winner, Andrea Hwang, Haley Williams, Lorenzo Vergari, Raluca O. Scarlat, and Mark Asta J. Chem. Phys. 157, 094705 (2022) Read the article → The effect of nanoparticle softness on the interfacial dynamics of a model polymer nanocomposite  Yuwen Zhu, Andrea Giuntoli, Wengang Zhang, Zhongqin Lin, Sinan Keten, Francis W. Starr, and Jack F. Douglas J. Chem. Phys. 157, 094901 (2022) Read the article → A multielement alloying strategy to tune magnetic and mechanical properties in NiMnTi alloys via Co and B    Xin Liu, Jing Bai, Shaodong Sun, Jiaxin Xu, Xinjun Jiang, Ziqi Guan, Jianglong Gu, Daoyong Cong, Yudong Zhang, Claude Esling, Xiang Zhao, and Liang Zuo Journal of Applied Physics 132, 095101 (2022) Read the article → Acceleration of hollow carbon nanospheres by gas leakage: An efficient nanomotor    Yi Dong, Yu Li, Zheng-Rong Guo, and Jin-Wu Jiang AIP Advances 12, 095204 (2022) Read the article → Density functional study of twisted graphene L10-FePd heterogeneous interface  Mitsuharu Uemoto, Hayato Adachi, Hiroshi Naganuma, and Tomoya Ono Journal of Applied Physics 132, 095301 (2022) Read the article → Fine adjustments of thermo-vibrations between residues surrounding the active center in protein using dual artificial intelligence approaches and computer simulations    Katsuhiko Nishiyama AIP Advances 12, 095305 (2022) Read the article → The optimization of flux trajectories for the adiabatic controlled-Z gate on split-tunable transmons    Vihaan Dheer AIP Advances 12, 095306 (2022) Read the article → Non-parabolic effective mass model for dissipative quantum transport simulations of III–V nano-devices    Leonard Deuschle, Reto Rhyner, Martin Frey, and Mathieu Luisier Journal of Applied Physics 132, 095701 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! 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