Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 22 January 2022 Quantum Chemistry My Settings Ag/C60 heterojunctions for thermoelectricity  V. Kozachenko, V. Shmid, A. Podolian, A. Nadtochiy, and O. Korotchenkov Low Temperature Physics 48, 7 (2022) Read the article → Photoluminescence of Ag8SnSe6 argyrodite  I. Semkiv, H. Ilchuk, and N. Kashuba Low Temperature Physics 48, 12 (2022) Read the article → Ideal Bose gas in steep one-dimensional traps  Andrij Rovenchak, and Yuri Krynytskyi Low Temperature Physics 48, 20 (2022) Read the article → Magnetic frustration in insulating Jahn-Teller manganite crystals  L. Gonchar Low Temperature Physics 48, 37 (2022) Read the article → The first-principle study of substitutional impurities' effect on elastic properties of TlInS2 layered crystal  T. Babuka, O. O. Gomonnai, K. E. Glukhov, L. Yu. Kharkhalis, A. V. Gomonnai, and M. Makowska-Janusik Low Temperature Physics 48, 57 (2022) Read the article → Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies  R. I. Eglitis, E. A. Kotomin, A. I. Popov, S. P. Kruchinin, and Ran Jia Low Temperature Physics 48, 80 (2022) Read the article → Band formation and defects in a finite periodic quantum potential  Todd K. Timberlake, and Neilson Woodfield American Journal of Physics 90, 93 (2022) Read the article → A classical analog for defects in quantum band formation  Paolo Francisco, Tadan Cobb, Shawn A. Hilbert, and Scott Carr American Journal of Physics 90, 103 (2022) Read the article → Investigating and improving student understanding of the basics for a system of identical particles  Christof Keebaugh, Emily Marshman, and Chandralekha Singh American Journal of Physics 90, 110 (2022) Read the article → Illustrations of loosely bound and resonant states in atomic nuclei  A. C. Dassie, F. Gerdau, F. J. Gonzalez, M. Moyano, and R. M. Id Betan American Journal of Physics 90, 118 (2022) Read the article → Acoustic characteristics from an in-water down-the-hole pile drilling activity    Shane Guan, Tiffini Brookens, and Robert Miner The Journal of the Acoustical Society of America 151, 310 (2022) Read the article → Bandgap analysis and carrier localization in cation-disordered ZnGeN2    Jacob J. Cordell, Garritt J. Tucker, Adele Tamboli, and Stephan Lany APL Materials 10, 011112 (2022) Read the article → The role of pre-existing heterogeneities in materials under shock and spall    R. M. Flanagan, S. J. Fensin, and M. A. Meyers Applied Physics Reviews 9, 011305 (2022) Read the article → Hydrodynamic behavior of a circular floating solar pond with an entrapped two-layer fluid  Jian Han, Xinshu Zhang, and Ronald W. Yeung Physics of Fluids 34, 012114 (2022) Read the article → Nonlinear liquid sloshing in an upright circular container: Modal responses and higher-order harmonics  Runzhi Liu, Yanlin Shao, Jikang Chen, and Hui Liang Physics of Fluids 34, 012116 (2022) Read the article → Inhomogeneous plasma electron density inversion based on Bayesian regularization neural network  Liping Gan, Lixin Guo, Linjing Guo, and Jiangting Li Physics of Plasmas 29, 013507 (2022) Read the article → Nonlinear interaction among second mode resonance waves in high-speed boundary layers using the method of multiple scales  Chandan Kumar, and Akshay Prakash Physics of Fluids 34, 014107 (2022) Read the article → A new simplified virial equation of state for high temperature and high pressure gas    Yue Peng, and Xinping Long AIP Advances 12, 015119 (2022) Read the article → Photoactivated Ru chemical vapor deposition using (η3-allyl)Ru(CO)3X (X = Cl, Br, I): From molecular adsorption to Ru thin film deposition  Bryan G. Salazar, Christopher R. Brewer, Lisa McElwee-White, and Amy V. Walker Journal of Vacuum Science & Technology A 40, 023404 (2022) Read the article → Hydrogen in single-crystalline anatase TiO2  E. V. Lavrov, I. Chaplygin, F. Herklotz, V. V. Melnikov, and Y. Kutin Journal of Applied Physics 131, 030902 (2022) Read the article → Deterministic modeling of hybrid nonlinear effects in epsilon-near-zero thin films    R. Secondo, A. Ball, B. Diroll, D. Fomra, K. Ding, V. Avrutin, Ü. Özgür, D. O. Demchenko, J. B. Khurgin, and N. Kinsey Appl. Phys. Lett. 120, 031103 (2022) Read the article → Ultrafast optical control over spin and momentum in solids  S. Shallcross, Q. Z. Li, J. K. Dewhurst, S. Sharma, and P. Elliott Appl. Phys. Lett. 120, 032403 (2022) Read the article → Advantages of optical modulation in terahertz imaging for study of graphene layers  R. Ivaškevičiūtė-Povilauskienė, A. Paddubskaya, D. Seliuta, D. Jokubauskis, L. Minkevičius, A. Urbanowicz, I. Matulaitienė, L. Mikoliūnaitė, P. Kuzhir, and G. Valušis Journal of Applied Physics 131, 033101 (2022) Read the article → The formation of a one-dimensional van der Waals selenium crystal from the three-dimensional amorphous phase: A spectroscopic signature of van der Waals bonding  Milos Krbal, Alexander V. Kolobov, Paul Fons, Yuta Saito, George Belev, and Safa Kasap Appl. Phys. Lett. 120, 033103 (2022) Read the article → Prediction of ambient-pressure superconductivity in ternary hydride PdCuHx  R. Vocaturo, C. Tresca, G. Ghiringhelli, and G. Profeta Journal of Applied Physics 131, 033903 (2022) Read the article → Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo    Kousuke Nakano, Abhishek Raghav, and Sandro Sorella J. Chem. Phys. 156, 034101 (2022) Read the article → Strain-tunable in-plane ferroelectricity and lateral tunnel junction in monolayer group-IV monochalcogenides  Achintya Priydarshi, Yogesh Singh Chauhan, Somnath Bhowmick, and Amit Agarwal Journal of Applied Physics 131, 034101 (2022) Read the article → Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures  Micha M. Schleeh, Johannes Reiff, Pablo L. García-Müller, Rosa M. Benito, Florentino Borondo, Jörg Main, and Rigoberto Hernandez J. Chem. Phys. 156, 034103 (2022) Read the article → Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics      Alan Scheidegger, Jiří Vaníček, and Nikolay V. Golubev J. Chem. Phys. 156, 034104 (2022) Read the article → Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods  J. C. Sancho-García, E. Brémond, G. Ricci, A. J. Pérez-Jiménez, Y. Olivier, and C. Adamo J. Chem. Phys. 156, 034105 (2022) Read the article → Coarse-grained models for local density gradients  Michael R. DeLyser, and W. G. Noid J. Chem. Phys. 156, 034106 (2022) Read the article → A multiple time step algorithm for trajectory surface hopping simulations  Pablo Baudin, François Mouvet, and Ursula Rothlisberger J. Chem. Phys. 156, 034107 (2022) Read the article → Solitonic natural orbitals in Coulombic systems  Jerzy Cioslowski, Filip Prątnicki, and Krzysztof Strasburger J. Chem. Phys. 156, 034108 (2022) Read the article → Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals  James W. Furness, Aaron D. Kaplan, Jinliang Ning, John P. Perdew, and Jianwei Sun J. Chem. Phys. 156, 034109 (2022) Read the article → Twist angle dependent electronic properties in 2D graphene/MoS2 vdW heterostructures    Jicui Wang, Mei Ge, Rongrong Ma, Yun Sun, Liyuan Cheng, Rui Wang, Miaomiao Guo, and Junfeng Zhang Journal of Applied Physics 131, 034301 (2022) Read the article → Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions  Behnam Parsaeifard, and Stefan Goedecker J. Chem. Phys. 156, 034302 (2022) Read the article → Design of singlet fission chromophores by the introduction of N-oxyl fragments  Dylan James, Ekadashi Pradhan, and Tao Zeng J. Chem. Phys. 156, 034303 (2022) Read the article → Atomic isotropic hyperfine properties for first row elements (B–F) revisited  David Feller, John F. Stanton, and Ernest R. Davidson J. Chem. Phys. 156, 034304 (2022) Read the article → Computing free energy barriers for the nucleation of complex network mesophases  Ankita J. Mukhtyar, and Fernando A. Escobedo J. Chem. Phys. 156, 034502 (2022) Read the article → Intermolecular correlations of liquid and glassy CS2 studied by synchrotron radiation x-ray diffraction  Yuki Mizuno, Yuansheng Zhao, Hiroshi Akiba, Shinji Kohara, Koji Ohara, Matthew G. Tucker, Marshall T. McDonnell, and Osamu Yamamuro J. Chem. Phys. 156, 034503 (2022) Read the article → Extension of the primitive model by hydration shells and its impact on the reversible heat production during the buildup of the electric double layer  Philipp Pelagejcev, Fabian Glatzel, and Andreas Härtel J. Chem. Phys. 156, 034901 (2022) Read the article → An exotic microstructured globular state formed by a single multiblock copolymer chain  Artem Petrov, Alexey A. Gavrilov, and Alexander Chertovich J. Chem. Phys. 156, 034903 (2022) Read the article → Molecular mechanisms of cardiac actomyosin transforming from rigor state to post-rigor state  Shengjie Sun, Chitra Karki, Bruce Z. Gao, and Lin Li J. Chem. Phys. 156, 035101 (2022) Read the article → Atomistic simulations on the relationship between solid-phase epitaxial recrystallization and self-diffusion in amorphous silicon  M. Posselt, H. Bracht, and D. Radić Journal of Applied Physics 131, 035102 (2022) Read the article → Thermal conductivity prediction of C/CaO packing bed with molecular dynamics corrected effective medium model  Zizhen Lin, and Hao Dang Journal of Applied Physics 131, 035104 (2022) Read the article → Tuning the configuration of quantum dot molecules grown on stacked multilayers of heteroepitaxial islands  S. A. Rudin, V. A. Zinovyev, Zh. V. Smagina, P. L. Novikov, A. A. Shklyaev, and A. V. Dvurechenskii Journal of Applied Physics 131, 035302 (2022) Read the article → Leakage mechanism in ion implantation isolated AlGaN/GaN heterostructures  Hao Yu, Vamsi Putcha, Uthayasankaran Peralagu, Ming Zhao, Sachin Yadav, Alireza Alian, Bertrand Parvais, and Nadine Collaert Journal of Applied Physics 131, 035701 (2022) Read the article → The effect of annealing on photoluminescence from defects in ammonothermal GaN  M. A. Reshchikov, D. O. Demchenko, D. Ye, O. Andrieiev, M. Vorobiov, K. Grabianska, M. Zajac, P. Nita, M. Iwinska, M. Bockowski, B. McEwen, and F. Shahedipour-Sandvik Journal of Applied Physics 131, 035704 (2022) Read the article → Impurity-hydrogen complexes in β-Ga2O3: Hydrogenation of shallow donors vs deep acceptors    Andrew Venzie, Amanda Portoff, E. Celeste Perez Valenzuela, Michael Stavola, W. Beall Fowler, Stephen J. Pearton, and Evan R. Glaser Journal of Applied Physics 131, 035706 (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.