Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert March 2021 Quantum Chemistry My Settings On possible role of hydrogen peroxide molecules in ion beam therapy of cancer cells  Sergey N. Volkov Low Temperature Physics 47, 214 (2021) Read the article → The influence of low-temperature argon matrix on embedded water clusters. A DFT theoretical study  A. Vasylieva, I. Doroshenko, S. Stepanian, and L. Adamowicz Low Temperature Physics 47, 242 (2021) Read the article → Erratum: "Wide-Ranging Reference Correlations for Dilute Gas Transport Properties Based on Ab Initio Calculations and Viscosity Ratio Measurements" [J. Phys. Chem. Ref. Data 49, 013101 (2020)]  Xiong Xiao, Darren Rowland, Saif Z. S. Al Ghafri, and Eric F. May Journal of Physical and Chemical Reference Data 50, 019901 (2021) Read the article → The change in the wetting regime of a nanodroplet on a substrate with varying wettability: A molecular dynamics investigation  Masumeh Foroutan, Farshad Esmaeilian, and Morteza Torabi Rad Physics of Fluids 33, 032017 (2021) Read the article → Resonance behaviors in periodic viscoelastic electrokinetic flows: A universal Deborah number  Zhaodong Ding, and Yongjun Jian Physics of Fluids 33, 032023 (2021) Read the article → Surface reaction of the hafnium precursor with a linked amido-cyclopentadienyl ligand: A density functional theory study  Romel Hidayat, Hye-Lee Kim, Hohoon Kim, Younghun Byun, Jongsoo Lee, and Won-Jun Lee Journal of Vacuum Science & Technology A 39, 032410 (2021) Read the article → Evolution of exceptional points and anisotropic transmission resonance phenomenon for one-dimensional local resonant phononic crystal    Licheng Wang, Ming Xia, Kaiyan Zhang, Yuanwei Yao, Fugen Wu, Xin Zhang, and Degang Zhao AIP Advances 11, 035141 (2021) Read the article → Are multi-quasiparticle interactions important in molecular ionization?  Carlos Mejuto-Zaera, Guorong Weng, Mariya Romanova, Stephen J. Cotton, K. Birgitta Whaley, Norm M. Tubman, and Vojtěch Vlček J. Chem. Phys. 154, 121101 (2021) Read the article → Measurement and analysis of photoluminescence in GaN  Michael A. Reshchikov Journal of Applied Physics 129, 121101 (2021) Read the article → Narrowing of d bands of FeCo layers intercalated under graphene  Daniela Pacilè, Claudia Cardoso, Giulia Avvisati, Ivana Vobornik, Carlo Mariani, Dario A. Leon, Pietro Bonfà, Daniele Varsano, Andrea Ferretti, and Maria Grazia Betti Appl. Phys. Lett. 118, 121602 (2021) Read the article → Microstructure scaling of metal–insulator transition properties of VO2 films  K. M. Niang, G. Bai, H. Lu, and J. Robertson Appl. Phys. Lett. 118, 121901 (2021) Read the article → Ferroic properties and piezoelectric response of Mg2XN3 (X = V, Cr)    Minglang Hu, Xiaoqing Yang, Tianhao Su, Xiaonan Ma, and Wei Ren Appl. Phys. Lett. 118, 122903 (2021) Read the article → Intrinsic room-temperature ferromagnetic semiconductor InCrTe3 monolayers with large magnetic anisotropy and large piezoelectricity  Guang Song, Dongsheng Li, Hongfu Zhou, Chengfeng Zhang, Zhongwen Li, Guannan Li, Bingwen Zhang, Xiaokun Huang, and Benling Gao Appl. Phys. Lett. 118, 123102 (2021) Read the article → Abnormal Seebeck effect in doped conducting polymers  Yufei Ge, Ran Liu, and Zhigang Shuai Appl. Phys. Lett. 118, 123301 (2021) Read the article → Rational design of hydrogen and nitrogen co-doped ZnO for high performance thin-film transistors  Ablat Abliz, Xiongxiong Xue, Xingqiang Liu, Guoli Li, and Liming Tang Appl. Phys. Lett. 118, 123504 (2021) Read the article → Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide  Sofia Canola, Giuseppe Bagnara, Yasi Dai, Gaetano Ricci, Alessandro Calzolari, and Fabrizia Negri J. Chem. Phys. 154, 124101 (2021) Read the article → Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning  Gregory Fonseca, Igor Poltavsky, Valentin Vassilev-Galindo, and Alexandre Tkatchenko J. Chem. Phys. 154, 124102 (2021) Read the article → High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons  J. Emiliano Deustua, Jun Shen, and Piotr Piecuch J. Chem. Phys. 154, 124103 (2021) Read the article → Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif  Pengzhi Zhang, Jaebeom Han, Piotr Cieplak, and Margaret. S. Cheung J. Chem. Phys. 154, 124104 (2021) Read the article → Quantum signatures for screening metavalent solids  Deepesh Giri, Logan Williams, Arpan Mukherjee, and Krishna Rajan J. Chem. Phys. 154, 124105 (2021) Read the article → Reliable transition properties from excited-state mean-field calculations    Susannah Bourne Worster, Oliver Feighan, and Frederick R. Manby J. Chem. Phys. 154, 124106 (2021) Read the article → Quantum chemistry–machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push–pull polymers  Mariia V. Ivonina, Yuuichi Orimoto, and Yuriko Aoki J. Chem. Phys. 154, 124107 (2021) Read the article → Convergence to the fixed-node limit in deep variational Monte Carlo  Z. Schätzle, J. Hermann, and F. Noé J. Chem. Phys. 154, 124108 (2021) Read the article → Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method  Daniil A. Fedotov, Sonia Coriani, and Christof Hättig J. Chem. Phys. 154, 124110 (2021) Read the article → Comparison between slow anisotropic LE4PD fluctuations and the principal component analysis modes of ubiquitin  E. R. Beyerle, and M. G. Guenza J. Chem. Phys. 154, 124111 (2021) Read the article → Self-consistent construction of bridge functional based on the weighted density approximation  Tomoaki Yagi, and Hirofumi Sato J. Chem. Phys. 154, 124113 (2021) Read the article → Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations  Benjamin Schröder, and Guntram Rauhut J. Chem. Phys. 154, 124114 (2021) Read the article → Full molecular dynamics simulations of molecular liquids for single-beam spectrally controlled two-dimensional Raman spectroscopy  Ju-Yeon Jo, and Yoshitaka Tanimura J. Chem. Phys. 154, 124115 (2021) Read the article → Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems  José Aarón Rodríguez-Jiménez, Abel Carreras, and David Casanova J. Chem. Phys. 154, 124116 (2021) Read the article → Prototypical – dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods  Amir Karton, and Jan M. L. Martin J. Chem. Phys. 154, 124117 (2021) Read the article → Computational catalyst discovery: Active classification through myopic multiscale sampling  Kevin Tran, Willie Neiswanger, Kirby Broderick, Eric Xing, Jeff Schneider, and Zachary W. Ulissi J. Chem. Phys. 154, 124118 (2021) Read the article → How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?    Seonghoon Choi, and Jiří Vaníček J. Chem. Phys. 154, 124119 (2021) Read the article → Analytical gradients for molecular-orbital-based machine learning  Sebastian J. R. Lee, Tamara Husch, Feizhi Ding, and Thomas F. Miller J. Chem. Phys. 154, 124120 (2021) Read the article → Reaction pathways in the solid state and the Hubbard U correction  Joshua J. Brown, and Alister J. Page J. Chem. Phys. 154, 124121 (2021) Read the article → KS-pies: Kohn–Sham inversion toolkit  Seungsoo Nam, Ryan J. McCarty, Hansol Park, and Eunji Sim J. Chem. Phys. 154, 124122 (2021) Read the article → A lacunary tungstomolybdophosphate as an electronic pendulum: The "blue" electron under examination  Nuno A. G. Bandeira, Huizhang Liu, and Maria José Calhorda J. Chem. Phys. 154, 124301 (2021) Read the article → Thermochemistry of the Ir+ + SO2 reaction using guided ion beam tandem mass spectrometry and theory  JungSoo Kim, and P. B. Armentrout J. Chem. Phys. 154, 124302 (2021) Read the article → Quantum reactive scattering calculations for the cold and ultracold Li + LiNa → Li2 + Na reaction  Brian K. Kendrick J. Chem. Phys. 154, 124303 (2021) Read the article → Signature of shape resonances on the differential cross sections of the S(1D)+H2 reaction  P. G. Jambrina, Manuel Lara, and F. J. Aoiz J. Chem. Phys. 154, 124304 (2021) Read the article → Strong static and dynamic Jahn–Teller and pseudo-Jahn–Teller effects in niobium tetrafluoride  Oleg A. Vasilyev, Krishna R. Nandipati, Ilya S. Navarkin, Victor G. Solomonik, and Wolfgang Domcke J. Chem. Phys. 154, 124305 (2021) Read the article → Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex  Tao Lu, Daniel A. Obenchain, Jiaqi Zhang, Jens-Uwe Grabow, and Gang Feng J. Chem. Phys. 154, 124306 (2021) Read the article → Bond dissociation energies of lanthanide sulfides and selenides  Jason J. Sorensen, Erick Tieu, and Michael D. Morse J. Chem. Phys. 154, 124307 (2021) Read the article → Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde  Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum, and Ágnes Vibók J. Chem. Phys. 154, 124308 (2021) Read the article → Molecular dynamics simulations vs field-cycling NMR relaxometry: Structural relaxation mechanisms in the glass-former glycerol revisited    M. Becher, T. Wohlfromm, E. A. Rössler, and M. Vogel J. Chem. Phys. 154, 124503 (2021) Read the article → Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer  Xuepeng Wang, Kun Liu, and Jianzhong Wu J. Chem. Phys. 154, 124701 (2021) Read the article → Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces  Liubin Huang, Elianna S. Frank, Saleh Riahi, Douglas J. Tobias, and Vicki H. Grassian J. Chem. Phys. 154, 124703 (2021) Read the article → Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model  Santosh Adhikari, Niraj K. Nepal, Hong Tang, and Adrienn Ruzsinszky J. Chem. Phys. 154, 124705 (2021) Read the article → The role of three-dimensional bulk clusters in determining surface morphologies of intermetallic compounds: Quasicrystals to clathrates  É. Gaudry, J. Ledieu, and V. Fournée J. Chem. Phys. 154, 124706 (2021) Read the article → Tunable vacuum ultraviolet cross-luminescence from KMgF under high pressure as potential fast-response scintillator  Marilou Cadatal-Raduban, Kohei Yamanoi, Akira Yoshikawa, Yuui Yokota, Toshihiko Shimizu, Nobuhiko Sarukura, Tadashi Togashi, Akira Kondo, and Mui Viet Luong J. Chem. Phys. 154, 124707 (2021) Read the article → The Li–F–H ternary system at high pressures  Tiange Bi, Andrew Shamp, Tyson Terpstra, Russell J. Hemley, and Eva Zurek J. Chem. Phys. 154, 124709 (2021) 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. 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