Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert February 2022 Quantum Chemistry My Settings Two-faced ions form a promising battery material  Electrolyte molecules that have both positive and negative charges stay in place while lithium ions move among them. Johanna L. Miller Physics Today 75, 14 (2022) Read the article → Spectroscopy shines light on an electrode–water interface  With increasingly negative electric potentials, sodium spectator ions help split water to form molecular hydrogen. Alex Lopatka Physics Today 75, 18 (2022) Read the article → Measurement of the Velocity of Sound Through Resonance in Air Columns as a Homemade Experiment  Zeyu Jason Niu, and Duanbin Luo The Physics Teacher 60, 114 (2022) Read the article → Acylative kinetic resolution of 6-substituted 2-methyl-1,2,3,4-tetrahydroquinolines with (S)-naproxen chloride  E. N. Chulakov, L. Sh. Sadretdinova, A. A. Tumashov, M. A. Korolyova, G. L. Levit, and V. P. Krasnov AIP Conference Proceedings 2390, 020009 (2022) Read the article → Synthesis and optical properties of chromophores with a methoxyphenylindolizine moiety  G. M. Fazleeva, A. A. Kalinin, T. I. Burganov, L. N. Islamova, A. I. Levitskaya, T. A. Vakhonina, A. Sh. Mukhtarov, S. A. Katsyuba, and M. Yu. Balakina AIP Conference Proceedings 2390, 020015 (2022) Read the article → Predicting the reactivity of dicarboxylic acid azolides upon interaction with nucleophilic and electrophilic agents  V. D. Fedotova, M. V. Evstegneeva, Yu. P. Zarubin, and P. P. Purygin AIP Conference Proceedings 2390, 020017 (2022) Read the article → Synthesis of perhydropyrrolodiazaalkanones and study of their affinity to receptors by molecular docking method  Elena I. Linkova, and Alevtina Yu. Yegorova AIP Conference Proceedings 2390, 020042 (2022) Read the article → The study of interaction of N–(L–histidyl) chloramphenicolamine with non-canonical binding site of chloramphenicol with MD simulations  G. I. Makarov, and K. A. Kosareva AIP Conference Proceedings 2390, 020044 (2022) Read the article → Combined approach to conformational analysis of 4-hydroxyproline containing podands using NMR and molecular dynamics simulation  Gennady Makarov, Olga Borodina, Artem Masunov, Irina Ovchinnikova, Yulia Titova, Olga Fedorova, and Ekaterina Bartashevich AIP Conference Proceedings 2390, 020045 (2022) Read the article → Photolysis, photochemical and homogeneous photocatalytic oxidation of Congo red dye by hydrogen peroxide  I. V. Zykova, and V. A. Isakov AIP Conference Proceedings 2390, 020095 (2022) Read the article → Molecular modeling of the interface of an egg yolk protein-based emulsion  Marco Ferrari, Jan-Willem Handgraaf, Gianluca Boccardo, Antonio Buffo, Marco Vanni, and Daniele L. Marchisio Physics of Fluids 34, 021903 (2022) Read the article → A molecular dynamic study of evaporation/supercritical-transition inter-relationship and multicomponents interaction for alkane/alcohol droplets  Zhanyuan Wang, Wanhui Zhao, Lei Zhou, Gequn Shu, and Haiqiao Wei Physics of Fluids 34, 022002 (2022) Read the article → The Dirac sea for the non-separable Hilbert spaces  Alain Bachelot J. Math. Phys. 63, 022102 (2022) Read the article → Complex absorbing potential method for Stark resonances  Kentaro Kameoka J. Math. Phys. 63, 022103 (2022) Read the article → Approximate atomic models for fast computation of the Fokker–Planck equation in fusion plasmas with high-Z impurities and suprathermal electrons    J. Walkowiak, A. Jardin, J. Bielecki, Y. Peysson, D. Mazon, D. Dworak, K. Król, and M. Scholz Physics of Plasmas 29, 022501 (2022) Read the article → Singular rank one perturbations  M. A. Astaburuaga, V. H. Cortés, C. Fernández, and R. Del Río J. Math. Phys. 63, 023502 (2022) Read the article → Self-sputtering of the Lennard–Jones crystal  Nicolas A. Mauchamp, Kazumasa Ikuse, Michiro Isobe, and Satoshi Hamaguchi Physics of Plasmas 29, 023507 (2022) Read the article → A DFT+U study of site dependent Fe-doped TiO2 diluted magnetic semiconductor material: Room-temperature ferromagnetism and improved semiconducting properties    Wondimagegnehu Beshah Begna, Gamachis Sakata Gurmesa, Qinfang Zhang, and Chernet Amente Geffe AIP Advances 12, 025002 (2022) Read the article → A super-resolution technique to analyze single-crystal inelastic neutron scattering measurements using direct-geometry chopper spectrometers  Jiao Y. Y. Lin, Gabriele Sala, and Matthew B. Stone Review of Scientific Instruments 93, 025101 (2022) Read the article → Finite-core quasi-geostrophic circular vortex arrays with a central vortex    Jean N. Reinaud AIP Advances 12, 025302 (2022) Read the article → Molecular dynamics simulation of the interface interaction and mechanical properties of PYX and polymer binder    Fang Chen, Yuanyuan Ren, Lei He, Chongwei An, Shufang Wen, and Fanfan Shen AIP Advances 12, 025307 (2022) Read the article → Numerical study on photoelectric properties of semi-polar green InGaN light-emitting diodes with quaternary AlInGaN quantum barriers    Ruimei Yin, Wei Jia, Hailiang Dong, Zhigang Jia, Tianbao Li, Chunyan Yu, Zhuxia Zhang, and Bingshe Xu AIP Advances 12, 025308 (2022) Read the article → Molecular beam scattering of a diatomic molecule from a solid surface in case of strong rotational non-equilibrium      Nemanja Andric, and Patrick Jenny Physics of Fluids 34, 027101 (2022) Read the article → Generating reaction trees with cascaded variational autoencoders    Dai Hai Nguyen, and Koji Tsuda J. Chem. Phys. 156, 044117 (2022) Read the article → Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods  Paul L. Houston, Chen Qu, Apurba Nandi, Riccardo Conte, Qi Yu, and Joel M. Bowman J. Chem. Phys. 156, 044120 (2022) Read the article → Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields  Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, and Trygve Helgaker J. Chem. Phys. 156, 044121 (2022) Read the article → Accelerated simulation method for charge regulation effects  Tine Curk, Jiaxing Yuan, and Erik Luijten J. Chem. Phys. 156, 044122 (2022) Read the article → Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements  Andrei Zaitsevskii, Leonid V. Skripnikov, Nikolai S. Mosyagin, Timur Isaev, Robert Berger, Alexander A. Breier, and Thomas F. Giesen J. Chem. Phys. 156, 044306 (2022) Read the article → The calculated energies and charge and spin distributions of the excited GR1 state in diamond  William C. Mackrodt, Francesco S. Gentile, and Roberto Dovesi J. Chem. Phys. 156, 044708 (2022) Read the article → Examining scattering dynamics in a state of strong rotational non-equilibrium  Numerical model explores the behaviors of rapidly rotating molecules scattering off a crystalline surface. Avery Thompson Scilight 2022, 051104 (2022) Read the article → Terahertz frequency shifts due to multiphonon scattering in thiamin crystals containing hydrated ions  Masae Takahashi, Mitsuru Kowada, Hiroshi Matsui, Eunsang Kwon, and Yuka Ikemoto Appl. Phys. Lett. 120, 051104 (2022) Read the article → Nonlinear dynamics of electromagnetic field and valley polarization in WSe2 monolayer    Arqum Hashmi, Shunsuke Yamada, Atsushi Yamada, Kazuhiro Yabana, and Tomohito Otobe Appl. Phys. Lett. 120, 051108 (2022) Read the article → Epitaxial growth and thermoelectric properties of Mg3Bi2 thin films deposited by magnetron sputtering      Grzegorz Sadowski, Yongbin Zhu, Rui Shu, Tao Feng, Arnaud le Febvrier, Denis Music, Weishu Liu, and Per Eklund Appl. Phys. Lett. 120, 051901 (2022) Read the article → Distinctive Nb–O hybridization at domain walls in orthorhombic KNbO3 ferroelectric perovskite  Hao-Cheng Thong, Ben Xu, and Ke Wang Appl. Phys. Lett. 120, 052902 (2022) Read the article → Reversible optical control of Fano resonance and domain configuration at room temperature in BaTiO3  Vivek Dwij, Binoy Krishna De, M. K. Gupta, R. Mittal, N. P. Lalla, and Vasant Sathe Journal of Applied Physics 131, 053102 (2022) Read the article → Scattering mechanism of hole carriers in organic molecular semiconductors deduced from analyses of terahertz absorption spectra using Drude–Anderson model  Y. Han, T. Miyamoto, T. Otaki, N. Takamura, N. Kida, N. Osakabe, J. Tsurumi, S. Watanabe, T. Okamoto, J. Takeya, and H. Okamoto Appl. Phys. Lett. 120, 053302 (2022) Read the article → Structural characters and band offset of Ga2O3–Sc2O3 alloys  Naxin Zhu, Bowen Wang, Kaichuang Ma, Xiangyi Xue, and Jie Su Appl. Phys. Lett. 120, 053503 (2022) Read the article → Magnetization and spin resonances in helical spin systems  I. A. Golovchanskiy, and V. S. Stolyarov Journal of Applied Physics 131, 053901 (2022) Read the article → Single shot i-Toffoli gate in dispersively coupled superconducting qubits    Aneirin J. Baker, Gerhard B. P. Huber, Niklas J. Glaser, Federico Roy, Ivan Tsitsilin, Stefan Filipp, and Michael J. Hartmann Appl. Phys. Lett. 120, 054002 (2022) Read the article → Extrinsic magnetoelectric effect at the BaTiO3/Ni interface  Wente Li, Jaekwang Lee, and Alexander A. Demkov Journal of Applied Physics 131, 054101 (2022) Read the article → Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes  Edward G. Hohenstein, B. Scott Fales, Robert M. Parrish, and Todd J. Martínez J. Chem. Phys. 156, 054102 (2022) Read the article → Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories  Juha Tiihonen, Paul R. C. Kent, and Jaron T. Krogel J. Chem. Phys. 156, 054104 (2022) Read the article → Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment    Marcus D. Liebenthal, Nam Vu, and A. Eugene DePrince J. Chem. Phys. 156, 054105 (2022) Read the article → Elucidating the solution structure of the K-means cost function using energy landscape theory    L. Dicks, and D. J. Wales J. Chem. Phys. 156, 054109 (2022) Read the article → Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites  Wei Bin How, Bipeng Wang, Weibin Chu, Sergiy M. Kovalenko, Alexandre Tkatchenko, and Oleg V. Prezhdo J. Chem. Phys. 156, 054110 (2022) Read the article → A correctly scaling rigorously spin-adapted and spin-complete open-shell CCSD implementation for arbitrary high-spin states  Nils Herrmann, and Michael Hanrath J. Chem. Phys. 156, 054111 (2022) Read the article → Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities  Daniel S. Graham, Xuelan Wen, Dhabih V. Chulhai, and Jason D. Goodpaster J. Chem. Phys. 156, 054112 (2022) Read the article → Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods  Adrian L. Dempwolff, Manuel Hodecker, and Andreas Dreuw J. Chem. Phys. 156, 054114 (2022) Read the article → Unexplained dissociation pathways of two-body fragmentation of methane dication  Jyoti Rajput, Diksha Garg, A. Cassimi, A. Méry, X. Fléchard, J. Rangama, S. Guillous, W. Iskandar, A. N. Agnihotri, J. Matsumoto, R. Ahuja, and C. P. Safvan J. Chem. Phys. 156, 054301 (2022) Read the article → Photodissociation dynamics of CO2 + hv → CO(X1Σ+) + O(1D2) via the 3P1Πu state  Su'e Zhang, Yucheng Wu, Zhaoxue Zhang, Zijie Luo, Yarui Zhao, Zhenxing Li, Yao Chang, Jiayue Yang, Guorong Wu, Weiqing Zhang, Shengrui Yu, Kaijun Yuan, and Xueming Yang J. Chem. Phys. 156, 054302 (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.