Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2021 Quantum Chemistry My Settings Chemical physics software    C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Michele Ceriotti, and Angelos Michaelides J. Chem. Phys. 155, 010401 (2021) Read the article → Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets    Kai Guther, Aron J. Cohen, Hongjun Luo, and Ali Alavi J. Chem. Phys. 155, 011102 (2021) Read the article → Crystallization mechanism and switching behavior of In–S–Sb phase change thin films  Guoxiang Wang, Fen Liu, Yegang Lu, Yimin Chen, and Xiang Shen Appl. Phys. Lett. 119, 011601 (2021) Read the article → Defect-free interface between amorphous (Al2O3)1−x(SiO2)x and GaN(0001) revealed by first-principles simulated annealing technique  Kenta Chokawa, Kenji Shiraishi, and Atsushi Oshiyama Appl. Phys. Lett. 119, 011602 (2021) Read the article → Gradual conductance modulation of Ti/WOx/Pt memristor with self-rectification for a neuromorphic system  Jiwoong Shin, Myounggon Kang, and Sungjun Kim Appl. Phys. Lett. 119, 012102 (2021) Read the article → Spin-lattice dynamics of surface vs core magnetization in Fe nanoparticles  Gonzalo dos Santos, Robert Meyer, Romina Aparicio, Julien Tranchida, Eduardo M. Bringa, and Herbert M. Urbassek Appl. Phys. Lett. 119, 012404 (2021) Read the article → Li-ion intercalation enhanced ferromagnetism in van der Waals Fe3GeTe2 bilayer  Xiaokun Huang, Jinlin Xu, Renfen Zeng, Qinglang Jiang, Xin Nie, Chao Chen, Xiangping Jiang, and Jun-Ming Liu Appl. Phys. Lett. 119, 012405 (2021) Read the article → Electrical tuning of the spin–orbit interaction in nanowire by transparent ZnO gate grown by atomic layer deposition    Keiko Takase, Kouta Tateno, and Satoshi Sasaki Appl. Phys. Lett. 119, 013102 (2021) Read the article → Existence of electron–hole charge puddles and the observation of strong universal conductance fluctuations in a 3D topological insulator  Debarghya Mallick, Shoubhik Mandal, R. Ganesan, and P. S. Anil Kumar Appl. Phys. Lett. 119, 013105 (2021) Read the article → Coupling the first and second attenuation zones in seismic metasurface  Yi Zeng, Liyun Cao, Yifan Zhu, Yan-Feng Wang, Qiu-Jiao Du, Yue-Sheng Wang, and Badreddine Assouar Appl. Phys. Lett. 119, 013501 (2021) Read the article → Electronic structure of mononuclear Cu-based molecule from density-functional theory with self-interaction correction  Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson, and Kyungwha Park J. Chem. Phys. 155, 014106 (2021) Read the article → Explicitly correlated Fock-space coupled-cluster singles and doubles method for (1,1), (0,2), and (2,0) sectors  Denis Bokhan, Alexander S. Bednyakov, Monika Musiał, Ajith Perera, and Dmitrii N. Trubnikov J. Chem. Phys. 155, 014107 (2021) Read the article → Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles  Justin Provazza, Roel Tempelaar, and David F. Coker J. Chem. Phys. 155, 014108 (2021) Read the article → Controlled syngas production by electrocatalytic CO2 reduction on formulated Au25(SR)18 and PtAu24(SR)18 nanoclusters  Woojun Choi, Hoeun Seong, Vladimir Efremov, Yongjin Lee, Sanghyeok Im, Dong-Hee Lim, Jong Suk Yoo, and Dongil Lee J. Chem. Phys. 155, 014305 (2021) Read the article → Substituent effects in aqueous solutions of carboxylate salts studied by x-ray absorption spectroscopy at the oxygen K-edge  D. Céolin, H. Yuzawa, T. Saisopa, K. Klaiphet, J. Borsup, P. Songsiriritthigul, and N. Kosugi J. Chem. Phys. 155, 014306 (2021) Read the article → Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?  Leonardo A. Cunha, Joonho Lee, Diptarka Hait, C. William McCurdy, and Martin Head-Gordon J. Chem. Phys. 155, 014309 (2021) Read the article → Ultra-sensitive lock-in amplifier coupled oscillatory magnetic tweezers for piconewton force manipulation applications      Meiling Wu, and H. Peter Lu Journal of Applied Physics 130, 014504 (2021) Read the article → The relationship between charge and molecular dynamics in viscous acid hydrates    S. Ahlmann, P. Münzner, K. Moch, A. P. Sokolov, R. Böhmer, and C. Gainaru J. Chem. Phys. 155, 014505 (2021) Read the article → High purity separation of n-pentane from neopentane using a nano-crystal of zeolite Y  Shubhadeep Nag, G. Ananthakrishna, Prabal K. Maiti, and Yashonath Subramanian J. Chem. Phys. 155, 014702 (2021) Read the article → Self-assembly of binary solutions to complex structures  Alberto Scacchi, Maria Sammalkorpi, and Tapio Ala-Nissila J. Chem. Phys. 155, 014904 (2021) Read the article → Effects of polymers on the cavitating flow around a cylinder: A large-scale molecular dynamics analysis  Yuta Asano, Hiroshi Watanabe, and Hiroshi Noguchi J. Chem. Phys. 155, 014905 (2021) Read the article → In-plane anisotropic electronic properties in layered α′-In2Se3  Zhun Liu, Jing Wu, and Jingbo Li Journal of Applied Physics 130, 015103 (2021) Read the article → Mechanical properties of layered tilkerodeite (Pd2HgSe3) and jacutingaite (Pt2HgSe3) crystals: Insights on the interlayer, intralayer interactions, and phonons  Raphael Longuinhos Monteiro Lobato, and Jenaina Ribeiro-Soares Journal of Applied Physics 130, 015105 (2021) Read the article → Effects of vacancies on plasticity and phase transformation in single-crystal iron under shock loading  Sheng Jiang, Yongfeng Huang, Kun Wang, Xiaofan Li, Huiqiu Deng, Shifang Xiao, Wenjun Zhu, and Wangyu Hu Journal of Applied Physics 130, 015107 (2021) Read the article → The quantum confinement effect on the spectrum of near-field thermal radiation by quantum dots      Saman Zare, and Sheila Edalatpour Journal of Applied Physics 130, 015108 (2021) Read the article → Coupling of lattice dynamics and configurational disorder in metal deficient Al1−δB2 from first-principles    Erik Johansson, Fredrik Eriksson, Annop Ektarawong, Johanna Rosen, and Björn Alling Journal of Applied Physics 130, 015110 (2021) Read the article → Enhanced piezoelectric effect in MoS2 and surface-engineered GaN bilayer  Xinxin Wang, Wenyu Shi, and Jianguo Wan Journal of Applied Physics 130, 015113 (2021) Read the article → Influence of swift heavy ion irradiations on temperature dependent phononic behavior of epitaxial LaNiO3 thin film  Sunidhi, Vishal Sharma, Sunil K. Arora, Florencio Sánchez, Fouran Singh, and Vasant Sathe Journal of Applied Physics 130, 015301 (2021) Read the article → Finite-temperature full random-phase approximation of bandgap narrowing in quasi-neutral regions: Theory including nonparabolicity and application to silicon and InGaAs    A. Schenk Journal of Applied Physics 130, 015703 (2021) Read the article → Two-dimensional electronic–vibrational spectroscopy: Exploring the interplay of electrons and nuclei in excited state molecular dynamics      Eric A. Arsenault, Pallavi Bhattacharyya, Yusuke Yoneda, and Graham R. Fleming J. Chem. Phys. 155, 020901 (2021) Read the article → First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B  Ramón Cuadrado, Richard F. L. Evans, Tetsuya Shoji, Masao Yano, Akira Kato, Masaaki Ito, Gino Hrkac, Thomas Schrefl, and Roy W. Chantrell Journal of Applied Physics 130, 023901 (2021) Read the article → Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices  Pavel Pokhilko, and Dominika Zgid J. Chem. Phys. 155, 024101 (2021) Read the article → Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain  Gary S. Kedziora, James Moller, Rajiv Berry, and Dhriti Nepal J. Chem. Phys. 155, 024102 (2021) Read the article → Accurate density functional made more versatile  Subrata Jana, Sushant Kumar Behera, Szymon Śmiga, Lucian A. Constantin, and Prasanjit Samal J. Chem. Phys. 155, 024103 (2021) Read the article → Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature    Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, and Trygve Helgaker J. Chem. Phys. 155, 024104 (2021) Read the article → Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields    Laurens D. M. Peters, Tanner Culpitt, Laurenz Monzel, Erik I. Tellgren, and Trygve Helgaker J. Chem. Phys. 155, 024105 (2021) Read the article → Field-theoretic simulations beyond δ-interactions: Overcoming the inverse potential problem in auxiliary field models    Alexander Weyman, Vlasis G. Mavrantzas, and Hans Christian Öttinger J. Chem. Phys. 155, 024106 (2021) Read the article → Impact of quantum-chemical metrics on the machine learning prediction of electron density  Ksenia R. Briling, Alberto Fabrizio, and Clemence Corminboeuf J. Chem. Phys. 155, 024107 (2021) Read the article → A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods  Chenchen Song, Todd J. Martínez, and Jeffrey B. Neaton J. Chem. Phys. 155, 024108 (2021) Read the article → The density matrix via few dominant observables: The quantum interference in the isotope effect for atto-pumped N2  K. Komarova, F. Remacle, and R. D. Levine J. Chem. Phys. 155, 024109 (2021) Read the article → Electronic spectroscopy of the transitions of jet-cooled calcium ethoxide radicals: Vibronic structure of alkaline earth monoalkoxide radicals of Cs symmetry    Anam C. Paul, Ketan Sharma, Hamzeh Telfah, Terry A. Miller, and Jinjun Liu J. Chem. Phys. 155, 024301 (2021) Read the article → [Ag23Pd2(PPh3)10Cl7]0: A new family of synthesizable bi-icosahedral superatomic molecules    Sakiat Hossain, Sayuri Miyajima, Takeshi Iwasa, Ryo Kaneko, Taishu Sekine, Ayaka Ikeda, Tokuhisa Kawawaki, Tetsuya Taketsugu, and Yuichi Negishi J. Chem. Phys. 155, 024302 (2021) Read the article → Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements  G. Noguere, J. P. Scotta, S. Xu, E. Farhi, J. Ollivier, Y. Calzavarra, S. Rols, M. Koza, and J. I. Marquez Damian J. Chem. Phys. 155, 024502 (2021) Read the article → The phase diagram of carbon dioxide from correlation functions and a many-body potential  Amanda A. Chen, Alexandria Do, and Tod A. Pascal J. Chem. Phys. 155, 024503 (2021) Read the article → Reorientational dynamics in highly asymmetric binary low-molecular mixtures—A quantitative comparison of dielectric and NMR spectroscopy results  Thomas Körber, Björn Pötzschner, Felix Krohn, and Ernst A. Rössler J. Chem. Phys. 155, 024504 (2021) Read the article → Water accelerates the hydrogen-bond dynamics and abates heterogeneity in deep eutectic solvent based on acetamide and lithium perchlorate  H. Srinivasan, V. K. Sharma, and S. Mitra J. Chem. Phys. 155, 024505 (2021) Read the article → Understanding carbon dioxide capture on metal–organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+    Giane B. Damas, Luciano T. Costa, Rajeev Ahuja, and C. Moyses Araujo J. Chem. Phys. 155, 024701 (2021) Read the article → A novel hybrid method for the calculation of methane hydrate–water interfacial tension along the three-phase (hydrate–liquid water–vapor) equilibrium line  Ioannis N. Tsimpanogiannis J. Chem. Phys. 155, 024702 (2021) Read the article → Factors that influence hydrogen binding at metal-atop sites    Huiling Zheng, Hao Li, Long Luo, Zhen Zhao, and Graeme Henkelman J. Chem. Phys. 155, 024703 (2021) Read the article → Competing interactions in the depletion forces of ternary colloidal mixtures  Néstor M. de los Santos-López, Gabriel Pérez-Ángel, José M. Méndez-Alcaraz, and Ramón Castañeda-Priego J. Chem. Phys. 155, 024901 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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