Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 18 December 2021 Quantum Chemistry My Settings Two-dimensional metal structures revealed by evolutionary computations: Pb/Al13Co4(100) as a case study  Florian Brix, and Émilie Gaudry Journal of Vacuum Science & Technology A 40, 012203 (2022) Read the article → Quantum size effects in Ag thin films grown on the fivefold surface of the icosahedral Al-Cu-Fe quasicrystal: Influence of the growth temperature  A. K. Shukla, J. Ledieu, E. Gaudry, D. M. Wu, T. A. Lograsso, and V. Fournée Journal of Vacuum Science & Technology A 40, 013212 (2022) Read the article → Reduced bandwidth Compton photons from a laser-plasma accelerator using tailored plasma channels    D. P. Grote, A. Friedman, C. G. R. Geddes, R. Lehe, C. Benedetti, T. M. Ostermayr, H.-E. Tsai, J.-L. Vay, C. B. Schroeder, and E. Esarey Physics of Plasmas 28, 123104 (2021) Read the article → Filling characteristics of the micropores in coals with different metamorphic degrees    Wenjing Wang, Lin Hong, Dameng Gao, and Jiayun Lun AIP Advances 11, 125016 (2021) Read the article → Element dependence of local disorder in medium-entropy alloy CrCoNi    N. Hanasaki, M. Oda, K. Niitsu, K. Ehara, H. Murakawa, H. Sakai, H. Nitani, H. Abe, H. Sagayama, H. Uetsuka, T. Karube, and H. Inui AIP Advances 11, 125216 (2021) Read the article → Ultralow thermal conductivity of thermoelectric compound Ag2BaGeSe4    Y. X. Tang, A. J. Hong, W. J. Zhai, Y. Shao, L. Lin, Z. B. Yan, X. H. Zhou, X. M. Lu, C. Chen, X. P. Jiang, and J.-M. Liu AIP Advances 11, 125320 (2021) Read the article → Perspective on synthesis, structure, and magnetic properties of R–Fe–H hydrides  I. S. Tereshina, N. Yu. Pankratov, A. Yu. Karpenkov, D. I. Gorbunov, M. Doerr, M. A. Paukov, E. A. Tereshina-Chitrova, and A. V. Andreev Journal of Applied Physics 130, 220902 (2021) Read the article → Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in axial symmetries  James Brown, Ekadashi Pradhan, and Tao Zeng J. Chem. Phys. 155, 224108 (2021) Read the article → Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking    Kai Trepte, Sebastian Schwalbe, Simon Liebing, Wanja T. Schulze, Jens Kortus, Hemanadhan Myneni, Aleksei V. Ivanov, and Susi Lehtola J. Chem. Phys. 155, 224109 (2021) Read the article → Predicting atomic-level reaction mechanisms for SN2 reactions via machine learning  Fanbin Meng, Yan Li, and Dunyou Wang J. Chem. Phys. 155, 224111 (2021) Read the article → Flexible boundary layer using exchange for embedding theories. I. Theory and implementation  Zhuofan Shen, and William J. Glover J. Chem. Phys. 155, 224112 (2021) Read the article → Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron  Zhuofan Shen, Shaoting Peng, and William J. Glover J. Chem. Phys. 155, 224113 (2021) Read the article → Spectral properties of polycrystalline MoS2 films grown by RF magnetron sputtering  Ł. Jarosiński, K. Kollbek, M. Marciszko-Wiąckowska, M. Gajewska, P. Jeleń, K. Szaciłowski, and M. Przybylski Journal of Applied Physics 130, 224302 (2021) Read the article → 2020 JCP Emerging Investigator Special Collection  Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, Jennifer P. Ogilvie, David R. Reichman, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Emily Weiss, Xiaoyang Zhu, Jennifer L. Stein, and Tianquan Lian J. Chem. Phys. 155, 230401 (2021) Read the article → Modeling of biomolecular machines in non-equilibrium steady states    Thomas Speck J. Chem. Phys. 155, 230901 (2021) Read the article → Fast quasi-centroid molecular dynamics  Theo Fletcher, Andrew Zhu, Joseph E. Lawrence, and David E. Manolopoulos J. Chem. Phys. 155, 231101 (2021) Read the article → Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current  Gilles A. de Wijs, Georg Kresse, Remco W. A. Havenith, and Martijn Marsman J. Chem. Phys. 155, 234101 (2021) Read the article → Path-integral calculation of the third dielectric virial coefficient of noble gases    Giovanni Garberoglio, Allan H. Harvey, and Bogumił Jeziorski J. Chem. Phys. 155, 234103 (2021) Read the article → An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices    Christian Kollmar, Kantharuban Sivalingam, Yang Guo, and Frank Neese J. Chem. Phys. 155, 234104 (2021) Read the article → Simulation of adiabatic quantum computing for molecular ground states  Vladimir Kremenetski, Carlos Mejuto-Zaera, Stephen J. Cotton, and Norm M. Tubman J. Chem. Phys. 155, 234106 (2021) Read the article → Molecular beam scattering experiments on noble gas–propylene oxide: Total integral cross sections and potential energy surfaces of He– and Ne–C3H6O  Federico Palazzetti, David Cappelletti, Cecilia Coletti, Stefano Falcinelli, and Fernando Pirani J. Chem. Phys. 155, 234301 (2021) Read the article → Inter-anion chalcogen bonds: Are they anti-electrostatic in nature?  Dan Fan, Li Chen, Changwei Wang, Shiwei Yin, and Yirong Mo J. Chem. Phys. 155, 234302 (2021) Read the article → Bright ab initio photoluminescence of NV+ in diamond    Akib Karim, Igor Lyskov, Salvy P. Russo, and Alberto Peruzzo Journal of Applied Physics 130, 234402 (2021) Read the article → Structural analysis and potential extraction from diffraction data of disordered systems by least-biased feature matching  Yuansheng Zhao J. Chem. Phys. 155, 234501 (2021) Read the article → A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces  Ryan Gotchy Mullen, and Nir Goldman J. Chem. Phys. 155, 234702 (2021) Read the article → Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction  Jack J. Hinsch, Junxian Liu, and Yun Wang J. Chem. Phys. 155, 234704 (2021) Read the article → Quantum quench and coherent–incoherent dynamics of Ising chains interacting with dissipative baths  Reshmi Dani, and Nancy Makri J. Chem. Phys. 155, 234705 (2021) Read the article → Hydrogen induced cracking in metallic glasses  Y. Song, Y. Teng, and Z. D. Sha Journal of Applied Physics 130, 235101 (2021) Read the article → Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations  Haikuan Dong, Petri Hirvonen, Zheyong Fan, Ping Qian, Yanjing Su, and Tapio Ala-Nissila Journal of Applied Physics 130, 235102 (2021) Read the article → A DFT+U look into experimentally synthesized monoclinic scheelite BiVO4  Jannatul Fardush Tanha, S. F. U. Farhad, U. Honey, N. I. Tanvir, Tarique Hasan, Sadiq Shahriyar Nishat, Alamgir Kabir, Shahran Ahmed, Mahmuda Hakim, M. N. I. Khan, Mohammad Moniruzzaman, and Imtiaz Ahmed Journal of Applied Physics 130, 235107 (2021) Read the article → Thermal boundary conductance across Co/Cu interfaces with spin–lattice interactions    Yijun Ge, Yanguang Zhou, and Timothy S. Fisher Journal of Applied Physics 130, 235108 (2021) Read the article → Understanding copper diffusion in CuInSe2 with first-principles based atomistic and continuum models    David E. Sommer, and Scott T. Dunham Journal of Applied Physics 130, 235701 (2021) Read the article → Room temperature large photoresponse in p-n heterojunction composed of WSe2 and 2D electron gas at LaAlO3/KTaO3 interface  Ju Li, Xiaowei Zhou, Yucheng Jiang, Run Zhao, Ju Gao, Jie Xing, Guozhen Liu, and Jie Qiu Appl. Phys. Lett. 119, 241602 (2021) Read the article → Excitation dependent photoluminescence from quantum confined ultrasmall SnS sheets  Abdus Salam Sarkar, Anita Kumari, Anchala, Nagaraju Nakka, Rajeev Ray, Emmanuel Stratakis, and Suman Kalyan Pal Appl. Phys. Lett. 119, 241902 (2021) Read the article → Bias-dependent tunneling anisotropic magnetoresistance in antiferromagnetic Pd-doped FeRh-based junctions  L. Han, X. Z. Chen, X. L. Li, J. Zhang, J. F. Feng, F. Li, C. Song, and F. Pan Appl. Phys. Lett. 119, 242401 (2021) Read the article → Single-layer ScI2: A paradigm for valley-related multiple Hall effect  Zhonglin He, Rui Peng, Ying Dai, Baibiao Huang, and Yandong Ma Appl. Phys. Lett. 119, 243102 (2021) Read the article → Anisotropic Shubnikov-de Haas effect in topological Weyl semimetal MoTe2    Peiting Wen, Si Li, Weining Shu, Yipeng Lun, Hongmei Zhang, Wei Gao, Li Zhang, Fan Dang, Qixiao Zhao, Bo Li, Huakang Yu, Nengjie Huo, and Jingbo Li Appl. Phys. Lett. 119, 243501 (2021) Read the article → Anomalous suppressed thermal conductivity in CuInTe2 under pressure  Yongheng Li, Junyan Liu, Xueyun Wang, and Jiawang Hong Appl. Phys. Lett. 119, 243901 (2021) Read the article → Elucidating the local atomic and electronic structure of amorphous oxidized superconducting niobium films  Thomas F. Harrelson, Evan Sheridan, Ellis Kennedy, John Vinson, Alpha T. N'Diaye, M. Virginia P. Altoé, Adam Schwartzberg, Irfan Siddiqi, D. Frank Ogletree, Mary C. Scott, and Sinéad M. Griffin Appl. Phys. Lett. 119, 244004 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 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. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.