Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert April 2021 Quantum Chemistry My Settings Numerical study on lung ultrasound B-line formation as a function of imaging frequency and alveolar geometries  Emanuele Peschiera, Federico Mento, and Libertario Demi The Journal of the Acoustical Society of America 149, 2304 (2021) Read the article → Spectroscopic signature of negative electronic compressibility from the Ti core-level of titanium carbonitride MXene    Warakorn Jindata, Kanit Hantanasirisakul, Tanachat Eknapakul, Jonathan D. Denlinger, Suppanut Sangphet, Sujinda Chaiyachad, Chutchawan Jaisuk, Aissara Rasritat, Tanawat Sawasdee, Hideki Nakajima, Arunothai Rattanachata, Ittipon Fongkaew, Sukit Limpijumnong, Yury Gogotsi, and Worawat Meevasana Applied Physics Reviews 8, 021401 (2021) Read the article → Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation    Yanqin Zhai, Nicos S. Martys, William L. George, Joseph E. Curtis, Jannatun Nayem, Y Z, and Yun Liu Structural Dynamics 8, 024102 (2021) Read the article → Element-specific investigations of ultrafast dynamics in photoexcited Cu2ZnSnS4 nanoparticles in solution    Christian Rein, Jens Uhlig, David Carrasco-Busturia, Khadijeh Khalili, Anders S. Gertsen, Asbjørn Moltke, Xiaoyi Zhang, Tetsuo Katayama, Juan Maria García Lastra, Martin Meedom Nielsen, Shin-Ichi Adachi, Kristoffer Haldrup, and Jens Wenzel Andreasen Structural Dynamics 8, 024501 (2021) Read the article → Quantitative depth profiling of Al in SiC using time of flight–secondary ion mass spectroscopy  Vincent S. Smentkowski, and Shubhodeep Goswami Journal of Vacuum Science & Technology A 39, 033204 (2021) Read the article → A thermal form factor series for the longitudinal two-point function of the Heisenberg–Ising chain in the antiferromagnetic massive regime  Constantin Babenko, Frank Göhmann, Karol K. Kozlowski, and Junji Suzuki Journal of Mathematical Physics 62, 041901 (2021) Read the article → Single- and dual-mode Rayleigh–Taylor instability at microscopic scale    Juchun Ding, Pengyue Sun, Shenghong Huang, and Xisheng Luo Physics of Fluids 33, 042102 (2021) Read the article → Extended space and time correlations in strongly magnetized plasmas  Keith R. Vidal, and Scott D. Baalrud Physics of Plasmas 28, 042103 (2021) Read the article → Identification of time scales of the violation of the Stokes–Einstein relation in Yukawa liquids  Zahra Ghannad Physics of Plasmas 28, 043702 (2021) Read the article → Coarse-grained molecular dynamics simulation of wettability and bleed out of capillary underfill    Hiroshi Ito, Shigenori Matsumoto, Tomohisa Suzuki, Taisuke Sugii, Takeshi Terasaki, and Hiroshi Moriya AIP Advances 11, 045112 (2021) Read the article → Tutorial on the elastic theory of spin crossover materials  Alexandra-Ioana Popa, Laurentiu Stoleriu, and Cristian Enachescu Journal of Applied Physics 129, 131101 (2021) Read the article → Fast periodic Gaussian density fitting by range separation  Hong-Zhou Ye, and Timothy C. Berkelbach J. Chem. Phys. 154, 131104 (2021) Read the article → Enhanced multiferroic characteristics in hexagonal ScMn1−xFexO3 ceramics  Xiao Li Zhu, Hao Ming Dai, Tu Lai Sun, Xiao Qiang Liu, and Xiang Ming Chen Journal of Applied Physics 129, 134101 (2021) Read the article → State predictive information bottleneck  Dedi Wang, and Pratyush Tiwary J. Chem. Phys. 154, 134111 (2021) Read the article → Thermally activated delayed fluorescence: A critical assessment of environmental effects on the singlet–triplet energy gap    Rama Dhali, D. K. Andrea Phan Huu, Francesca Terenziani, Cristina Sissa, and Anna Painelli J. Chem. Phys. 154, 134112 (2021) Read the article → Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation      Jan Weinreich, Nicholas J. Browning, and O. Anatole von Lilienfeld J. Chem. Phys. 154, 134113 (2021) Read the article → Stochastic evaluation of fourth-order many-body perturbation energies  Alexander E. Doran, and So Hirata J. Chem. Phys. 154, 134114 (2021) Read the article → Quantum computation of dominant products in lithium–sulfur batteries  Julia E. Rice, Tanvi P. Gujarati, Mario Motta, Tyler Y. Takeshita, Eunseok Lee, Joseph A. Latone, and Jeannette M. Garcia J. Chem. Phys. 154, 134115 (2021) Read the article → Intramolecular O—H⋯S hydrogen bonding in threefold symmetry: Line broadening dynamics from ultrafast 2DIR-spectroscopy and ab initio calculations  Paul Brünker, Luis I. Domenianni, Nico Fleck, Jörg Lindner, Olav Schiemann, and Peter Vöhringer J. Chem. Phys. 154, 134305 (2021) Read the article → Coupled nuclear and electron dynamics in the vicinity of a conical intersection  Thomas Schnappinger, and Regina de Vivie-Riedle J. Chem. Phys. 154, 134306 (2021) Read the article → Ultraviolet photodissociation of gas-phase iron pentacarbonyl probed with ultrafast infrared spectroscopy  Neil C. Cole-Filipiak, Jan Troß, Paul Schrader, Laura M. McCaslin, and Krupa Ramasesha J. Chem. Phys. 154, 134308 (2021) Read the article → Molecular fluid flow in MoS2 nanoporous membranes and hydrodynamics interactions  João P. Kleinubing Abal, and Marcia C. Barbosa J. Chem. Phys. 154, 134506 (2021) Read the article → Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films  Tilak Das, Sergio Tosoni, and Gianfranco Pacchioni J. Chem. Phys. 154, 134706 (2021) Read the article → Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K–Cu compounds  Xuyan Cao, Biao Wan, Hanyu Liu, Lailei Wu, Yansun Yao, and Huiyang Gou J. Chem. Phys. 154, 134708 (2021) Read the article → Half-Heusler thermoelectric materials    Kaiyang Xia, Chaoliang Hu, Chenguang Fu, Xinbing Zhao, and Tiejun Zhu Appl. Phys. Lett. 118, 140503 (2021) Read the article → Sizeable bandgap modulation in Y2Hf2O7 pyrochlore oxide thin films through B-site substitution  M. Zhu, X. Liang, B. B. Yang, S. J. Zhu, C. Xie, L. Hu, R. H. Wei, W. J. Lu, X. B. Zhu, and Y. P. Sun Appl. Phys. Lett. 118, 141902 (2021) Read the article → First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells  Shi-Yu Liu, Meng Sun, Shuoxin Zhang, Shiyang Liu, De-Jun Li, Zhiqiang Niu, Yaping Li, and Sanwu Wang Appl. Phys. Lett. 118, 141903 (2021) Read the article → Passivation of the beryllium acceptor in GaN and a possible route for p-type doping  Denis O. Demchenko, and Michael A. Reshchikov Appl. Phys. Lett. 118, 142103 (2021) Read the article → Curvature-induced emergence of a second critical field for domain wall dynamics in bent nanostripes    G. H. R. Bittencourt, R. Moreno, R. Cacilhas, S. Castillo-Sepúlveda, O. Chubykalo-Fesenko, D. Altbir, and V. L. Carvalho-Santos Appl. Phys. Lett. 118, 142405 (2021) Read the article → The effect of confinement on thermal fluctuations in nanomagnets    Samuel D. Slöetjes, Björgvin Hjörvarsson, and Vassilios Kapaklis Appl. Phys. Lett. 118, 142407 (2021) Read the article → Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures  A. Bafekry, I. Abdolhosseini Sarsari, M. Faraji, M. M. Fadlallah, H. R. Jappor, S. Karbasizadeh, V. Nguyen, and M. Ghergherehchi Appl. Phys. Lett. 118, 143102 (2021) Read the article → Ultralow thermal conductivity in quaternary compound Ag2BaSnSe4 due to square-cylinder cage-like structure with rattling vibration  Aijun Hong, and Lingling Ma Appl. Phys. Lett. 118, 143903 (2021) Read the article → Validating fewest-switches surface hopping in the presence of laser fields    Moritz Heindl, and Leticia González J. Chem. Phys. 154, 144102 (2021) Read the article → Overcoming finite-size effects in electronic structure simulations at extreme conditions      Tobias Dornheim, and Jan Vorberger J. Chem. Phys. 154, 144103 (2021) Read the article → Probing photoinduced proton coupled electron transfer process by means of two-dimensional resonant electronic–vibrational spectroscopy  Jiaji Zhang, Raffaele Borrelli, and Yoshitaka Tanimura J. Chem. Phys. 154, 144104 (2021) Read the article → Multilevel summation for periodic electrostatics using B-splines  Hüseyin Kaya, David J. Hardy, and Robert D. Skeel J. Chem. Phys. 154, 144105 (2021) Read the article → Correlation of high-field and zero- to ultralow-field NMR properties using 2D spectroscopy  Ivan V. Zhukov, Alexey S. Kiryutin, Alexandra V. Yurkovskaya, John W. Blanchard, Dmitry Budker, and Konstantin L. Ivanov J. Chem. Phys. 154, 144201 (2021) Read the article → Formation of covalently bound C4 upon electron-impact ionization of acetylene dimer    Yingying Wang, Enliang Wang, Jiaqi Zhou, Alexander Dorn, and Xueguang Ren J. Chem. Phys. 154, 144301 (2021) Read the article → Exploring the anharmonic vibrational structure of carbon dioxide trimers  Jesus Ruiz, Kyle Misa, Arabi Seshappan, Murat Keçeli, and Olaseni Sode J. Chem. Phys. 154, 144302 (2021) Read the article → Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates  P. Ortega, S. Gil-Guerrero, A. Veselinova, A. Zanchet, L. González-Sánchez, P. G. Jambrina, and C. Sanz-Sanz J. Chem. Phys. 154, 144303 (2021) Read the article → A post-HF approach to the sunscreen octyl methoxycinnamate  Ettore Fois, Mario Oriani, and Gloria Tabacchi J. Chem. Phys. 154, 144304 (2021) Read the article → Time-resolved photoelectron imaging of complex resonances in molecular nitrogen  Mizuho Fushitani, Stephen T. Pratt, Daehyun You, Shu Saito, Yu Luo, Kiyoshi Ueda, Hikaru Fujise, Akiyoshi Hishikawa, Heide Ibrahim, François Légaré, Per Johnsson, Jasper Peschel, Emma R. Simpson, Anna Olofsson, Johan Mauritsson, Paolo Antonio Carpeggiani, Praveen Kumar Maroju, Matteo Moioli, Dominik Ertel, Ronak Shah, Giuseppe Sansone, Tamás Csizmadia, Mathieu Dumergue, N. G. Harshitha, Sergei Kühn, Carlo Callegari, Oksana Plekan, Michele Di Fraia, Miltcho B. Danailov, Alexander Demidovich, Luca Giannessi, Lorenzo Raimondi, Marco Zangrando, Giovanni De Ninno, Primož Rebernik Ribič, and Kevin C. Prince J. Chem. Phys. 154, 144305 (2021) Read the article → Solvation of simple ions in water at extreme conditions  Viktor Rozsa, and Giulia Galli J. Chem. Phys. 154, 144501 (2021) Read the article → Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid  Hirad S. Salehi, Alper T. Celebi, Thijs J. H. Vlugt, and Othonas A. Moultos J. Chem. Phys. 154, 144502 (2021) Read the article → Molecular simulation study of 3,4-dihydroxyphenylalanine in the context of underwater adhesive design  Amelia B. Chen, Qing Shao, and Carol K. Hall J. Chem. Phys. 154, 144702 (2021) Read the article → Coordination isomerism in spin crossover (SCO) materials  Emmelyne Cuza, Rachid Motei, Fatima Setifi, Abdeslem Bentama, Carlos J. Gómez-García, and Smail Triki Journal of Applied Physics 129, 145501 (2021) Read the article → Toward accurate electronic, optical, and vibrational properties of hexagonal Si, Ge, and Si1−xGex alloys from first-principle simulations  Nanyun Bao, Fangyu Guo, Dongdong Kang, Yexin Feng, Han Wang, and Jiayu Dai Journal of Applied Physics 129, 145701 (2021) Read the article → Method to correct finite-size effects in many electron systems  A scheme proposes to overcome the finite-size effects in electronic structure simulations by identifying a short-range exchange correlation with amazing performance at extreme temperatures. Allison Gasparini Scilight 2021, 151105 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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