Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2022 Quantum Chemistry My Settings Temperature-controlled spatiotemporally modulated phononic crystal for achieving nonreciprocal acoustic wave propagation  Justin Palacios, Lazaro Calderin, Allan Chon, Ian Frankel, Jihad Alqasimi, Florian Allein, Rachel Gorelik, Trevor Lata, Richard Curradi, Gabrielle Lambert-Milak, Anuja Oke, Neale Smith, Maroun Abi Ghanem, Pierre Lucas, Nicholas Boechler, and Pierre Deymier The Journal of the Acoustical Society of America 151, 3669 (2022) Read the article → Chirality in double photoemission from a Cu(100) surface      F. O. Schumann, G. Di Fillippo, Z. Wei, and G. Stefani Journal of Vacuum Science & Technology A 40, 043204 (2022) Read the article → Enhanced electrochemical performance of vanadium carbide MXene composites for supercapacitors    Syedah Afsheen Zahra, Babak Anasori, Muhammad Z. Iqbal, Florent Ravaux, Mohammednoor Al Tarawneh, and Syed Rizwan APL Materials 10, 060901 (2022) Read the article → Characterization of dynamic fluctuations of CO2 fluid parameters at critical regions near the pseudo-critical line  Zi-Yu Liu, Lin Chen, and Haisheng Chen Physics of Fluids 34, 062003 (2022) Read the article → Characterizing Lagrangian particle dynamics in decaying homogeneous isotropic turbulence using proper orthogonal decomposition  M. Schiødt, A. Hodžić, F. Evrard, M. Hausmann, B. Van Wachem, and C. M. Velte Physics of Fluids 34, 063303 (2022) Read the article → Investigating the effects of electron bounce-cyclotron resonance on plasma dynamics in capacitive discharges operated in the presence of a weak transverse magnetic field  Sarveshwar Sharma, Sanket Patil, Sudip Sengupta, Abhijit Sen, Alexander Khrabrov, and Igor Kaganovich Physics of Plasmas 29, 063501 (2022) Read the article → Selectivity enhancement for metal oxide (MOX) based gas sensor using thermally modulated datasets coupled with golden section optimization and chemometric techniques  Navjot Kumar, and Rahul Prajesh Review of Scientific Instruments 93, 064702 (2022) Read the article → First-principles study on δ-Pu surface stability      Qing Xiong, Jintao Wang, Guiyun Hang, Wenli Yu, and Tao Wang AIP Advances 12, 065001 (2022) Read the article → Ab initio determination of interfacial thermal conductance for polymer-bonded explosive interfaces    Hang Fan, Kun Zhang, Guansong He, Zhijian Yang, and Fude Nie AIP Advances 12, 065005 (2022) Read the article → Effect of barrier thickness on photoelectric properties of InGaN/GaN asymmetric multiple-quantum-well structure light-emitting diode    Li-E. Cai, Bao-Ping Zhang, Hao-Xiang Lin, Zai-Jun Cheng, Peng-Peng Ren, Zhi-Chao Chen, Jin-Man Huang, and Lin-Lin Cai AIP Advances 12, 065007 (2022) Read the article → Oxygen nonstoichiometry effects in spin Seebeck insulating Y3−xPrxFe5O12+δ materials      Dnyaneshwar R. Bhosale, and Shankar I. Patil AIP Advances 12, 065103 (2022) Read the article → Phonon thermal transport in copper: The effect of size, crystal orientation, and grain boundaries    Sandra Sæther, Merete Falck Erichsen, Senbo Xiao, Zhiliang Zhang, Anders Lervik, and Jianying He AIP Advances 12, 065301 (2022) Read the article → Controlling energy conservation in quantum dynamics with independently moving basis functions: Application to multi-configuration Ehrenfest  Mina Asaad, Loïc Joubert-Doriol, and Artur F. Izmaylov J. Chem. Phys. 156, 204121 (2022) Read the article → Orbital contraction and covalent bonding  George B. Bacskay J. Chem. Phys. 156, 204122 (2022) Read the article → High harmonic spectra computed using time-dependent Kohn–Sham theory with Gaussian orbitals and a complex absorbing potential  Ying Zhu, and John M. Herbert J. Chem. Phys. 156, 204123 (2022) Read the article → Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework  Jannis Erhard, Egor Trushin, and Andreas Görling J. Chem. Phys. 156, 204124 (2022) Read the article → How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?    Yongji Guan, Ryan Clark, Frederik Philippi, Xiaoping Zhang, and Tom Welton J. Chem. Phys. 156, 204312 (2022) Read the article → Computational materials discovery  Josiah Roberts, and Eva Zurek J. Chem. Phys. 156, 210401 (2022) Read the article → Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges  WanZhen Liang, Zheng Pei, Yuezhi Mao, and Yihan Shao J. Chem. Phys. 156, 210901 (2022) Read the article → Bonding properties of molecular cerium oxides tuned by the 4f-block from ab initio perspective  Ziyong Chen, and Jun Yang J. Chem. Phys. 156, 211101 (2022) Read the article → Enhanced optical mode coherence in exchange coupled soft magnetic multilayers  H. Liu, Agne Ciuciulkaite, Vassilios Kapaklis, D. Karaiskaj, and D. A. Arena Journal of Applied Physics 131, 213902 (2022) Read the article → Exchange interaction between localized magnetic moments and conduction-electrons in Er doped gold nanoparticles synthesized by laser ablation in water  F. Fabris, A. F. García-Flores, R. R. Urbano, and C. Rettori Journal of Applied Physics 131, 213903 (2022) Read the article → Density-functional theory vs density-functional fits    Axel D. Becke J. Chem. Phys. 156, 214101 (2022) Read the article → Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions  Ion Mitxelena, and Mario Piris J. Chem. Phys. 156, 214102 (2022) Read the article → Bayesian, frequentist, and information geometric approaches to parametric uncertainty quantification of classical empirical interatomic potentials  Yonatan Kurniawan, Cody L. Petrie, Kinamo J. Williams, Mark K. Transtrum, Ellad B. Tadmor, Ryan S. Elliott, Daniel S. Karls, and Mingjian Wen J. Chem. Phys. 156, 214103 (2022) Read the article → Transition orbital projection approach for excited state tracking  Jiahui Du, Yixuan Ma, Jing Ma, Shuhua Li, and Wei Li J. Chem. Phys. 156, 214104 (2022) Read the article → Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface  Rafael A. De Sousa, Vivianne K. Ocampo-Restrepo, Lucas G. Verga, and Juarez L. F. Da Silva J. Chem. Phys. 156, 214106 (2022) Read the article → Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks  Sihoon Choi, David S. Sholl, and Andrew J. Medford J. Chem. Phys. 156, 214108 (2022) Read the article → Core–hole delocalization for modeling x-ray spectroscopies: A cautionary tale    Iulia Emilia Brumboiu, and Thomas Fransson J. Chem. Phys. 156, 214109 (2022) Read the article → Density matrices of seniority-zero geminal wavefunctions    Jean-David Moisset, Charles-Émile Fecteau, and Paul A. Johnson J. Chem. Phys. 156, 214110 (2022) Read the article → A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations  David A. Kreplin, and Hans-Joachim Werner J. Chem. Phys. 156, 214111 (2022) Read the article → Ab initio simulations of metal contacts for graphene-based devices  Hancheng Qin, Wenchang Lu, and J. Bernholc Journal of Applied Physics 131, 214301 (2022) Read the article → Rotational state specific dissociation dynamics of D2O via the (010) state: The effect of bending vibrational excitation  Yucheng Wu, Zhaoxue Zhang, Su'e Zhang, Zijie Luo, Yarui Zhao, Shuaikang Yang, Zhenxing Li, Yao Chang, Zhichao Chen, Shengrui Yu, Xueming Yang, and Kaijun Yuan J. Chem. Phys. 156, 214301 (2022) Read the article → When mechanisms of coalescence and sintering at the nanoscale fundamentally differ: Molecular dynamics study  V. M. Samsonov, I. V. Talyzin, V. V. Puytov, S. A. Vasilyev, A. A. Romanov, and M. I. Alymov J. Chem. Phys. 156, 214302 (2022) Read the article → CH4, an ab initio story of an archetypal species  Apostolos Kalemos J. Chem. Phys. 156, 214303 (2022) Read the article → Correlated rotational excitations in NO–CO inelastic collisions  Guoqiang Tang, Matthieu Besemer, Jolijn Onvlee, Tijs Karman, Ad van der Avoird, Gerrit C. Groenenboom, and Sebastiaan Y. T. van de Meerakker J. Chem. Phys. 156, 214304 (2022) Read the article → Ephemeral ice-like local environments in classical rigid models of liquid water  Riccardo Capelli, Francesco Muniz-Miranda, and Giovanni M. Pavan J. Chem. Phys. 156, 214503 (2022) Read the article → Tracing the origin of heterogeneities in the local structure and very sluggish dynamics of [Cho][Gly] ionic liquid confined between rutile and graphite slit nanopores: A MD study  Farzad Khorrami, and Mohammad H. Kowsari J. Chem. Phys. 156, 214701 (2022) Read the article → Understanding the performance differences between solution and vacuum deposited OLEDs: A computational approach  Stephen Sanderson, George Vamvounis, Alan E. Mark, Paul L. Burn, Ronald D. White, and Bronson W. Philippa J. Chem. Phys. 156, 214703 (2022) Read the article → Kinetic Monte Carlo modeling of oxide thin film growth  John A. Purton, Alin M. Elena, and Gilberto Teobaldi J. Chem. Phys. 156, 214705 (2022) Read the article → Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H2 from Cu(111)  B. Smits, L. G. B. Litjens, and M. F. Somers J. Chem. Phys. 156, 214706 (2022) Read the article → Nanoparticle cluster formation mechanisms elucidated via Markov state modeling: Attraction range effects, aggregation pathways, and counterintuitive transition rates  Xi Yang, and Zhong-Yuan Lu J. Chem. Phys. 156, 214902 (2022) Read the article → Effect of succinonitrile on ion transport in PEO-based lithium-ion battery electrolytes  Sipra Mohapatra, Shubham Sharma, Aman Sriperumbuduru, Srinivasa Rao Varanasi, and Santosh Mogurampelly J. Chem. Phys. 156, 214903 (2022) Read the article → Modified Poisson–Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions  Hossein Vahid, Alberto Scacchi, Xiang Yang, Tapio Ala-Nissila, and Maria Sammalkorpi J. Chem. Phys. 156, 214906 (2022) Read the article → Spectral densities and absorption spectra of the core antenna complex CP43 from photosystem II    Pooja Sarngadharan, Sayan Maity, and Ulrich Kleinekathöfer J. Chem. Phys. 156, 215101 (2022) Read the article → Symmetry and strain analysis of combined electronic and structural instabilities in tungsten trioxide,      Jack T. Eckstein, Ekhard K. H. Salje, Christopher J. Howard, and Michael A. Carpenter Journal of Applied Physics 131, 215101 (2022) Read the article → Phase diagrams and critical temperatures for coherent and incoherent mixtures of InAs1−xSbx alloys using first-principles calculations  Masahiko Matsubara, Alexandros Kyrtsos, and Enrico Bellotti Journal of Applied Physics 131, 215102 (2022) Read the article → Electronic properties of CaF2 bulk and interfaces  Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo, and John Robertson Journal of Applied Physics 131, 215302 (2022) Read the article → Experimental and theoretical studies on atomic structures of the interface states at SiO2/4H-SiC(0001) interface  Yoshiyuki Yamashita, Jun Nara, Efi Dwi Indari, Takahiro Yamasaki, Takahisa Ohno, and Ryu Hasunuma Journal of Applied Physics 131, 215303 (2022) Read the article → Quantitative spatiotemporal density evolution of aluminum heated purely by monochromatic electrons    J. E. Coleman, J. E. Koglin, H. E. Morris, N. B. Ramey, and D. T. Offermann Journal of Applied Physics 131, 215901 (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. 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.