Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 08 January 2022 Quantum Chemistry My Settings Quantum science and technology based on color centers with accessible spin  Marcus W. Doherty, Chunhui Rita Du, and Gregory D. Fuchs Journal of Applied Physics 131, 010401 (2022) Read the article → Perturbation-adapted perturbation theory    Peter J. Knowles J. Chem. Phys. 156, 011101 (2022) Read the article → Charge density wave activated excitons in TiSe2–MoSe2 heterostructures      Jaydeep Joshi, Benedikt Scharf, Igor Mazin, Sergiy Krylyuk, Daniel J. Campbell, Johnpierre Paglione, Albert Davydov, Igor Žutić, and Patrick M. Vora APL Materials 10, 011103 (2022) Read the article → Atomic-level study of AuSn–Au5Sn eutectic interfaces  Yingjie Sun, Junjie He, Houyu Ma, Kai Xiong, Yue Liu, Yong Mao, and Jian Wang Appl. Phys. Lett. 120, 011603 (2022) Read the article → Annealing metallic glasses above Tg in order to accelerate the relaxation process in molecular dynamics simulations  D. Şopu, X. Yuan, and J. Eckert Appl. Phys. Lett. 120, 011904 (2022) Read the article → Molecular dynamics study of nanoscale droplets impacting on textured substrates of variable wettability  Lijun Sun, Jiaxin Pan, Xin Wang, and Dengwei Jing Physics of Fluids 34, 012005 (2022) Read the article → Abnormal radiation resistance via direct-amorphization-induced defect recovery in HgTe  Fei Gao, Qing Peng, and Danhong Huang Appl. Phys. Lett. 120, 012101 (2022) Read the article → Level spacing statistics for the multi-dimensional quantum harmonic oscillator: Algebraic case  Alan Haynes, and Roland Roeder J. Math. Phys. 63, 012102 (2022) Read the article → On/off-state noise characteristics in AlGaN/GaN HFET with AlN buffer layer  Ki-Sik Im, Uiho Choi, Minho Kim, Jinseok Choi, Hyun-Seop Kim, Ho-Young Cha, Sung Jin An, and Okhyun Nam Appl. Phys. Lett. 120, 012102 (2022) Read the article → Crystal-induced transverse current in collinear antiferromagnetic γ-FeMn  Lei Wang, Ka Shen, Stepan S. Tsirkin, Tai Min, and Ke Xia Appl. Phys. Lett. 120, 012403 (2022) Read the article → Diffusive instability in hyperbolic reaction–diffusion equation with different inertia  Santu Ghorai, Swarup Poria, and Nandadulal Bairagi Chaos 32, 013101 (2022) Read the article → Platinum nanoparticle compression: Combining in situ TEM and atomistic modeling  Ingrid M. Padilla Espinosa, Soodabeh Azadehranjbar, Ruikang Ding, Andrew J. Baker, Tevis D. B. Jacobs, and Ashlie Martini Appl. Phys. Lett. 120, 013101 (2022) Read the article → Modulation of intensity emerging from zero effort (MIEZE) with extended Fourier time at large scattering angle  Ryan Dadisman, Georg Ehlers, and Fankang Li Review of Scientific Instruments 93, 013301 (2022) Read the article → Nanobubble capillary force between parallel plates  Eric Bird, and Zhi Liang Physics of Fluids 34, 013301 (2022) Read the article → A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies  Luna Zamok, Sonia Coriani, and Stephan P. A. Sauer J. Chem. Phys. 156, 014102 (2022) Read the article → Facile equilibration of well-entangled semiflexible bead–spring polymer melts  Joseph D. Dietz, and Robert S. Hoy J. Chem. Phys. 156, 014103 (2022) Read the article → Noble-gas compounds: A general procedure of bonding analysis  Stefano Borocci, Felice Grandinetti, and Nico Sanna J. Chem. Phys. 156, 014104 (2022) Read the article → A symmetry-orientated divide-and-conquer method for crystal structure prediction  Xuecheng Shao, Jian Lv, Peng Liu, Sen Shao, Pengyue Gao, Hanyu Liu, Yanchao Wang, and Yanming Ma J. Chem. Phys. 156, 014105 (2022) Read the article → Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model  Luke O. Hemmingsen, Oliver A. J. Hervir, and Stephen G. Dale J. Chem. Phys. 156, 014106 (2022) Read the article → Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing  Brandon Eskridge, Henry Krakauer, Hao Shi, and Shiwei Zhang J. Chem. Phys. 156, 014107 (2022) Read the article → A hybrid coupled cluster–machine learning algorithm: Development of various regression models and benchmark applications  Valay Agarawal, Samrendra Roy, Kapil K. Shrawankar, Mayank Ghogale, S. Bharathi, Anchal Yadav, and Rahul Maitra J. Chem. Phys. 156, 014109 (2022) Read the article → A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark  Soumi Haldar, Tamoghna Mukhopadhyay, and Achintya Kumar Dutta J. Chem. Phys. 156, 014110 (2022) Read the article → Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations  Benjamin G. Janesko J. Chem. Phys. 156, 014111 (2022) Read the article → NNAIMQ: A neural network model for predicting QTAIM charges  Miguel Gallegos, José Manuel Guevara-Vela, and Ángel Martín Pendás J. Chem. Phys. 156, 014112 (2022) Read the article → Accurate scaling functions of the scaled Schrödinger equation  Hiroshi Nakatsuji, Hiroyuki Nakashima, and Yusaku I. Kurokawa J. Chem. Phys. 156, 014113 (2022) Read the article → Superscalability of the random batch Ewald method  Jiuyang Liang, Pan Tan, Yue Zhao, Lei Li, Shi Jin, Liang Hong, and Zhenli Xu J. Chem. Phys. 156, 014114 (2022) Read the article → Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties  Jigyasa Nigam, Michael J. Willatt, and Michele Ceriotti J. Chem. Phys. 156, 014115 (2022) Read the article → Thermodynamics of concentration vs flux control in chemical reaction networks  Francesco Avanzini, and Massimiliano Esposito J. Chem. Phys. 156, 014116 (2022) Read the article → Monitoring tautomerization of single hypericin molecules in a tunable optical λ/2 microcavity    Liangxuan Wang, Quan Liu, Frank Wackenhut, Marc Brecht, Pierre-Michel Adam, Johannes Gierschner, and Alfred J. Meixner J. Chem. Phys. 156, 014203 (2022) Read the article → Cryo infrared spectroscopy of N2 adsorption onto bimetallic rhodium–iron clusters in isolation    Matthias P. Klein, Amelie A. Ehrhard, Maximilian E. Huber, Annika Straßner, Daniela V. Fries, Sebastian Dillinger, Jennifer Mohrbach, and Gereon Niedner-Schatteburg J. Chem. Phys. 156, 014302 (2022) Read the article → Path integral simulations of confined parahydrogen molecules within clathrate hydrates: Merging low temperature dynamics with the zero-temperature limit  Matthew Schmidt, Jayme Millar, and Pierre-Nicholas Roy J. Chem. Phys. 156, 014303 (2022) Read the article → Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye  Ysmailyn Siqueira, Marcelo L. Lyra, Tárcius N. Ramos, Benoît Champagne, and Vinícius Manzoni J. Chem. Phys. 156, 014305 (2022) Read the article → Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods  Prakash Mishra, Yoh Yamamoto, J. Karl Johnson, Koblar A. Jackson, Rajendra R. Zope, and Tunna Baruah J. Chem. Phys. 156, 014306 (2022) Read the article → Electronic structure of the solvated benzene radical anion    Krystof Brezina, Vojtech Kostal, Pavel Jungwirth, and Ondrej Marsalek J. Chem. Phys. 156, 014501 (2022) Read the article → Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation  Ujjwal Kumar Nandi, Palak Patel, Mohd Moid, Manoj Kumar Nandi, Shiladitya Sengupta, Smarajit Karmakar, Prabal K. Maiti, Chandan Dasgupta, and Sarika Maitra Bhattacharyya J. Chem. Phys. 156, 014503 (2022) Read the article → On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system  P. Montero de Hijes, and C. Vega J. Chem. Phys. 156, 014505 (2022) Read the article → Substitutional alkaline earth metals delay nonradiative charge recombination in CH3NH3PbI3 perovskite: A time-domain study  Lu Qiao, and Run Long J. Chem. Phys. 156, 014702 (2022) Read the article → Hydrodynamic slip of alkali chloride solutions in uncharged graphene nanochannels  Amith Kunhunni, Sridhar Kumar Kannam, Sarith P. Sathian, B. D. Todd, and P. J. Daivis J. Chem. Phys. 156, 014704 (2022) Read the article → Interfacial water asymmetry at ideal electrochemical interfaces  Abhishek Shandilya, Kathleen Schwarz, and Ravishankar Sundararaman J. Chem. Phys. 156, 014705 (2022) Read the article → Density functional theory of alkali metals at the IL/graphene electrochemical interface  H. Montes-Campos, A. Rivera-Pousa, and T. Méndez-Morales J. Chem. Phys. 156, 014706 (2022) Read the article → A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3  Daniel Staros, Guoxiang Hu, Juha Tiihonen, Ravindra Nanguneri, Jaron Krogel, M. Chandler Bennett, Olle Heinonen, Panchapakesan Ganesh, and Brenda Rubenstein J. Chem. Phys. 156, 014707 (2022) Read the article → Integral equation models for solvent in macromolecular crystals    Jonathon G. Gray, George M. Giambaşu, David A. Case, and Tyler Luchko J. Chem. Phys. 156, 014801 (2022) Read the article → Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method    Kengo Takemoto, Yoshiki Ishii, Hitoshi Washizu, Kang Kim, and Nobuyuki Matubayasi J. Chem. Phys. 156, 014901 (2022) Read the article → Multi-scale modeling of ionic electrospray emission    Jeffrey Asher, Ziyu Huang, Chen Cui, and Joseph Wang Journal of Applied Physics 131, 014902 (2022) Read the article → Interaction potential for coarse-grained models of bottlebrush polymers  Tianyuan Pan, Sarit Dutta, and Charles E. Sing J. Chem. Phys. 156, 014903 (2022) Read the article → Modeling the cholesteric pitch of apolar cellulose nanocrystal suspensions using a chiral hard-bundle model  Massimiliano Chiappini, Simone Dussi, Bruno Frka-Petesic, Silvia Vignolini, and Marjolein Dijkstra J. Chem. Phys. 156, 014904 (2022) Read the article → Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model    Daniel Nilsson, Behruz Bozorg, Sandipan Mohanty, Bo Söderberg, and Anders Irbäck J. Chem. Phys. 156, 015101 (2022) Read the article → Quasi-harmonic theory for phonon thermal boundary conductance at high temperatures    Patrick E. Hopkins, John A. Tomko, and Ashutosh Giri Journal of Applied Physics 131, 015101 (2022) Read the article → Accelerated design for elastocaloric performance in NiTi-based alloys through machine learning  Xiaohua Tian, Qiu Zhao, Kun Zhang, Hongxing Li, Binglun Han, Dingding Shi, Liwen Zhou, Tianyou Ma, Cheng Wang, Qinlong Wen, and Changlong Tan Journal of Applied Physics 131, 015104 (2022) Read the article → Exploring optoelectronic properties of C-doped GaAs for photocathode application from first-principles calculation    Xin Guo, Feng Shi, Yijun Zhang, Ruoyu Zhang, and Hongjin Qiu AIP Advances 12, 015106 (2022) 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.