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 Linewidth broadenings of the electron impurity resonant states in quantum wells with infinite barriers  P. A. Belov AIP Conference Proceedings 2551, 020001 (2022) Read the article → Electronic properties of hybrid graphene/silicene nanocomposite  Egor Sharin, Yuri Romashchenko, and Nikita Muksunov AIP Conference Proceedings 2528, 020041 (2022) Read the article → Structural and electronic properties of MoS2/WS2 heterostructure  Egor Sharin, and Nikita Muksunov AIP Conference Proceedings 2528, 020042 (2022) Read the article → Numerical study of graphene protective properties for copper, iron, or tungsten substrates under different types of irradiation (proton, alpha particles, and particle clusters)  A. A. Donkov, E. P. Popov, Z. A. Sharipov, M. N. Mirzayev, A. Olejniczak, K. Siemek, and P. Horodek AIP Conference Proceedings 2551, 030001 (2022) Read the article → Effect of edge passivation on the electronic and transport properties of graphene nanogaps  Víctor M. García-Suárez, and Pablo Álvarez-Rodríguez AIP Conference Proceedings 2551, 040001 (2022) Read the article → Multi-temperature modeling of femtosecond laser pulse on metallic nanoparticles accounting for the temperature dependences of the parameters    Victor K. Pustovalov Nanotechnology and Precision Engineering 5, 045001 (2022) Read the article → Structure and dynamics of supercooled water in the hydration layer of poly(ethylene glycol)      Yuqing Li, Zehua Han, Changli Ma, Liang Hong, Yanwei Ding, Ye Chen, Junpeng Zhao, Dong Liu, Guangai Sun, Taisen Zuo, He Cheng, and Charles C. Han Structural Dynamics 9, 054901 (2022) Read the article → Mechanisms of trace water vapor desublimation over airfoil in transonic cryogenic wind tunnels  Yinghe Qi, Hengyang Ye, Qiuqin Hu, Xiaoqin Zhi, and Limin Qiu Physics of Fluids 34, 093305 (2022) Read the article → 2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions  Kenneth A. Jung, and Thomas E. Markland J. Chem. Phys. 157, 094111 (2022) Read the article → On the thermodynamic properties of fictitious identical particles and the application to fermion sign problem  Yunuo Xiong, and Hongwei Xiong J. Chem. Phys. 157, 094112 (2022) Read the article → Variational vs perturbative relativistic energies for small and light atomic and molecular systems  Dávid Ferenc, Péter Jeszenszki, and Edit Mátyus J. Chem. Phys. 157, 094113 (2022) Read the article → Chemical reaction thresholds according to classical-limit quantum dynamics  L. Bonnet, C. Crespos, and M. Monnerville J. Chem. Phys. 157, 094114 (2022) Read the article → Systematic control of collective variables learned from variational autoencoders  Jacob I. Monroe, and Vincent K. Shen J. Chem. Phys. 157, 094116 (2022) Read the article → Theoretical study on L–H+–L with identical donors: Short strong hydrogen bond or not?  Wanwan Feng, Dan Li, and Longjiu Cheng J. Chem. Phys. 157, 094302 (2022) Read the article → Structure of molten NaCl and the decay of the pair-correlations      Anita Zeidler, Philip S. Salmon, Takeshi Usuki, Shinji Kohara, Henry E. Fischer, and Mark Wilson J. Chem. Phys. 157, 094504 (2022) Read the article → A new surface design for molecular combing: A dissipative particle dynamics study  Chensen Lin, Shuo Chen, Lanlan Xiao, and Dongxiao Zhao Journal of Applied Physics 132, 094702 (2022) Read the article → Individual adsorption of low volatility pheromones: Amphiphilic molecules on a clean water–air interface  L. Jami, T. Zemb, J. Casas, and J-F. Dufrêche J. Chem. Phys. 157, 094708 (2022) Read the article → Stability of oxidized states of freestanding and ceria-supported PtOx particles  Jon Eunan Quinlivan Domínguez, Konstantin M. Neyman, and Albert Bruix J. Chem. Phys. 157, 094709 (2022) Read the article → Extended Wertheim theory predicts the anomalous chain length distributions of divalent patchy particles under extreme confinement      H. J. Jonas, P. Schall, and P. G. Bolhuis J. Chem. Phys. 157, 094903 (2022) Read the article → Tracking energy scale variations from scan to scan in nuclear resonant vibrational spectroscopy: In situ correction using zero-energy position drifts ΔEi rather than making in situ calibration measurements  Jessie Wang, Yoshitaka Yoda, and Hongxin Wang Review of Scientific Instruments 93, 095101 (2022) Read the article → Conformational dynamics modulating electron transfer    Dmitry V. Matyushov J. Chem. Phys. 157, 095102 (2022) Read the article → Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size  Sandeep Kumar Singh, and Avinash Parashar Journal of Applied Physics 132, 095903 (2022) Read the article → The electronic and mechanical properties of Fe16N2 up to 150 GPa: First-principles calculation  Weiqi Li, Xiaojuan Ma, Le Zhang, Quanyu Xu, and Xiao Wu Journal of Applied Physics 132, 095904 (2022) Read the article → Image-based machine learning for materials science    Lei Zhang, and Shaofeng Shao Journal of Applied Physics 132, 100701 (2022) Read the article → AlScO3 perovskite—An ∼8 eV bandgap oxide predicted to exhibit low small hole polaron ionization energies and p-type conductivity at elevated temperatures  Cheng-Wei Lee, Prashun Gorai, Emily Garrity, Andriy Zakutayev, and Vladan Stevanović Appl. Phys. Lett. 121, 102103 (2022) Read the article → Orbital-free methods for plasmonics: Linear response  Fabio Della Sala J. Chem. Phys. 157, 104101 (2022) Read the article → Broad chemical transferability in structure-based coarse-graining    Kiran H. Kanekal, Joseph F. Rudzinski, and Tristan Bereau J. Chem. Phys. 157, 104102 (2022) Read the article → An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric    F. Sacchetta, D. Graf, H. Laqua, M. A. Ambroise, J. Kussmann, A. Dreuw, and C. Ochsenfeld J. Chem. Phys. 157, 104104 (2022) Read the article → Indirect learning and physically guided validation of interatomic potential models    Joe D. Morrow, and Volker L. Deringer J. Chem. Phys. 157, 104105 (2022) Read the article → Partially polaron-transformed quantum master equation for exciton and charge transport dynamics  Seogjoo J. Jang J. Chem. Phys. 157, 104107 (2022) Read the article → Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning  Jiace Sun, Lixue Cheng, and Thomas F. Miller J. Chem. Phys. 157, 104109 (2022) Read the article → Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids  Stefan Behnle, Robert Richter, Luca Völkl, Paul Idzko, André Förstner, Uğur Bozkaya, and Reinhold F. Fink J. Chem. Phys. 157, 104111 (2022) Read the article → Cross-correlation effects in the solution NMR spectra of near-equivalent spin-1/2 pairs      James W. Whipham, Gamal A. I. Moustafa, Mohamed Sabba, Weidong Gong, Christian Bengs, and Malcolm H. Levitt J. Chem. Phys. 157, 104112 (2022) Read the article → Charge delocalization error in Piris natural orbital functionals  Juan Felipe Huan Lew-Yee, and Jorge M. del Campo J. Chem. Phys. 157, 104113 (2022) Read the article → Facilitating ab initio configurational sampling of multicomponent solids using an on-lattice neural network model and active learning    Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi, Ushio Matsumoto, Akihide Kuwabara, and Takafumi Ogawa J. Chem. Phys. 157, 104114 (2022) Read the article → Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2  C. M. R. Rocha, H. Linnartz, and A. J. C. Varandas J. Chem. Phys. 157, 104301 (2022) Read the article → Gaseous transport properties of the ground and excited Cr, Co, and Ni cations in He: Ab initio study of electronic state chromatography  Alexei A. Buchachenko, Giorgio Visentin, and Larry A. Viehland J. Chem. Phys. 157, 104303 (2022) Read the article → Theoretical dissociation, ionization, and spin–orbit energetics of the diatomic platinum hydrides PtH, PtH+, and PtH–  Karl K. Irikura J. Chem. Phys. 157, 104304 (2022) Read the article → Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks  Bo-Ran Zhao, and Bin Li J. Chem. Phys. 157, 104901 (2022) Read the article → First-principles study of oxygen vacancy defects in orthorhombic Hf0.5Zr0.5O2/SiO2/Si gate stack  Junshuai Chai, Hao Xu, Jinjuan Xiang, Yuanyuan Zhang, Lixing Zhou, Shujing Zhao, Fengbin Tian, Jiahui Duan, Kai Han, Xiaolei Wang, Jun Luo, Wenwu Wang, Tianchun Ye, and Yuzheng Guo Journal of Applied Physics 132, 105301 (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. Please do not reply to this email, this email address is not monitored. 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