Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2022 Quantum Chemistry My Settings Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer  Fernando D. Vila, John J. Rehr, Himadri Pathak, Bo Peng, Ajay Panyala, Erdal Mutlu, Nicholas P. Bauman, and Karol Kowalski J. Chem. Phys. 157, 044101 (2022) Read the article → Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura–Oosawa model    Viktor Klippenstein, and Nico F. A. van der Vegt J. Chem. Phys. 157, 044103 (2022) Read the article → Theory of magnetic-field effect on trions in two-dimensional materials  Yao-Wen Chang, and Yia-Chung Chang J. Chem. Phys. 157, 044104 (2022) Read the article → Anisotropic atomistic shock response mechanisms of aramid crystals  Emily J. Gurniak, Subodh C. Tiwari, Sungwook Hong, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, and Paulo S. Branicio J. Chem. Phys. 157, 044105 (2022) Read the article → Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations  Terrence L. Stahl, Samragni Banerjee, and Alexander Yu. Sokolov J. Chem. Phys. 157, 044106 (2022) Read the article → Direct comparison of molecular-beam vs liquid-phase pump–probe and two-dimensional spectroscopy on the example of azulene    Hans-Peter Solowan, Pavel Malý, and Tobias Brixner J. Chem. Phys. 157, 044201 (2022) Read the article → Spectroscopic identification and characterization of the aluminum methylene (AlCH2) free radical  Fumie X. Sunahori, Tony C. Smith, and Dennis J. Clouthier J. Chem. Phys. 157, 044301 (2022) Read the article → Radiative cooling rates of substituted PAH ions  Boxing Zhu, James N. Bull, MingChao Ji, Henning Zettergren, and Mark H. Stockett J. Chem. Phys. 157, 044303 (2022) Read the article → Velocity map imaging spectroscopy of C2H− and C2D−: A benchmark study of vibronic coupling interactions  Benjamin A. Laws, Zachariah D. Levey, Andrei Sanov, John F. Stanton, Timothy W. Schmidt, and Stephen T. Gibson J. Chem. Phys. 157, 044305 (2022) Read the article → Formation and relaxation of K−2 and K−2V double-core-hole states in n-butane  D. Koulentianos, V. Carravetta, R. C. Couto, J. Andersson, A. Hult Roos, R. J. Squibb, M. Wallner, J. H. D. Eland, M. Simon, H. Ågren, and R. Feifel J. Chem. Phys. 157, 044306 (2022) Read the article → Annealing glasses by cyclic shear deformation  Pallabi Das, Anshul D. S. Parmar, and Srikanth Sastry J. Chem. Phys. 157, 044501 (2022) Read the article → Effect of fluids on the critical energy release rate of typical components in shale and andesite by molecular simulations  Tianhao Wu, and Abbas Firoozabadi J. Chem. Phys. 157, 044701 (2022) Read the article → The N3/TiO2 interfacial structure is dependent on the pH conditions during sensitization  Yusef R. Farah, and Amber T. Krummel J. Chem. Phys. 157, 044702 (2022) Read the article → Intermolecular forces at ice and water interfaces: Premelting, surface freezing, and regelation  Juan Luengo-Márquez, Fernando Izquierdo-Ruiz, and Luis G. MacDowell J. Chem. Phys. 157, 044704 (2022) Read the article → Molecular basis of secondary relaxation in stiff-chain glassy polymers  Thomas Weldeghiorghis, Manmilan Singh, and Jacob Schaefer J. Chem. Phys. 157, 044901 (2022) Read the article → Understanding interfacial energy structures in organic solar cells using photoelectron spectroscopy: A review    Ju Hwan Kang, Jin Hee Lee, Bright Walker, Jung Hwa Seo, and Gap Soo Chang Journal of Applied Physics 132, 050701 (2022) Read the article → Deciphering the structure-photoluminescence correlation at small-tilt-angle grain boundaries in monolayer WS2  Fuchen Hou, Yubo Zhang, Daiyue Li, Liangyu Che, and Junhao Lin Appl. Phys. Lett. 121, 051104 (2022) Read the article → Band alignment of monolayer MoS2/4H-SiC heterojunction via first-principles calculations and x-ray photoelectron spectroscopy  Bangyao Mao, Xiurui Lv, Guijuan Zhao, Shu'an Xing, Jinjin Tang, Heyuan Huang, Guipeng Liu, and Yong Gao Appl. Phys. Lett. 121, 051601 (2022) Read the article → Metal contacts with Moire interfaces on WSe2 for ambipolar applications  Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo, and John Robertson Appl. Phys. Lett. 121, 051602 (2022) Read the article → Symmetry breaking induced bandgap opening in epitaxial germanene on WSe2  Qilong Wu, Meysam Bagheri Tagani, Qiwei Tian, Sahar Izadi Vishkayi, Li Zhang, Long-Jing Yin, Yuan Tian, Lijie Zhang, and Zhihui Qin Appl. Phys. Lett. 121, 051901 (2022) Read the article → Anisotropic dielectric function, direction dependent bandgap energy, band order, and indirect to direct gap crossover in α-(AlxGa1−x)2O3 ()  Matthew Hilfiker, Ufuk Kilic, Megan Stokey, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Rafał Korlacki, and Mathias Schubert Appl. Phys. Lett. 121, 052101 (2022) Read the article → Structure and stability of van der Waals layered group-IV monochalcogenides    Sri Ranga Jai Likith, and Cristian V. Ciobanu Journal of Vacuum Science & Technology A 40, 052202 (2022) Read the article → Selective electronic excitations in nearly half-metallic Heusler alloy NiFeMnSn—A Raman spectroscopic study  Kousik Bera, Supratik Mukherjee, M. Mukadam, Subrata Mondal, M. K. Firoz, G. Vaitheeswaran, Anushree Roy, and S. M. Yusuf Appl. Phys. Lett. 121, 052404 (2022) Read the article → Reliability and resistance projections for rhodium and iridium interconnects from first-principles  Nicholas A. Lanzillo, and Daniel C. Edelstein Journal of Vacuum Science & Technology B 40, 052801 (2022) Read the article → Impact of compositional disorder on electron migration in lutetium–yttrium oxyorthosilicate scintillator  Y. Talochka, A. Vasil'ev, M. Korzhik, and G. Tamulaitis Journal of Applied Physics 132, 053101 (2022) Read the article → Phononic quadratic nodal lines of different types in Li2NaN  Tie Yang, Qijia Gu, Peng Wang, Zhimin Wu, and Zeying Zhang Appl. Phys. Lett. 121, 053102 (2022) Read the article → Theoretical prediction of Curie temperature in two-dimensional ferromagnetic monolayer  Yufei Xue, Zhong Shen, Zebin Wu, and Changsheng Song Journal of Applied Physics 132, 053901 (2022) Read the article → A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements  Guangming Wang, Benjamin Kincaid, Haihan Zhou, Abdulgani Annaberdiyev, M. Chandler Bennett, Jaron T. Krogel, and Lubos Mitas J. Chem. Phys. 157, 054101 (2022) Read the article → Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study  Sara Giarrusso, and Aurora Pribram-Jones J. Chem. Phys. 157, 054102 (2022) Read the article → Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions  Hao Li, S. A. Shah, Eric R. Bittner, Andrei Piryatinski, and Carlos Silva-Acuña J. Chem. Phys. 157, 054103 (2022) Read the article → Molecular dynamics of linear molecules in strong magnetic fields    Laurenz Monzel, Ansgar Pausch, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker, and Wim Klopper J. Chem. Phys. 157, 054106 (2022) Read the article → Zero-cost corrections to influence functional coefficients from bath response functions  Amartya Bose J. Chem. Phys. 157, 054107 (2022) Read the article → A simple improved low temperature correction for the hierarchical equations of motion  Thomas P. Fay J. Chem. Phys. 157, 054108 (2022) Read the article → Cis- and trans-binding influences in [NUO·(N2)n]+    Jing Zhao, Chao-Xian Chi, Lu-Yan Meng, Xue-Lian Jiang, Jörg Grunenberg, Han-Shi Hu, Ming-Fei Zhou, Jun Li, and W. H. Eugen Schwarz J. Chem. Phys. 157, 054301 (2022) Read the article → Analysis of chemical bonding of the ground and low-lying states of Mo2 and of Mo2Clx complexes, x = 2–10  Teo Depastas, Alexandros Androutsopoulos, and Demeter Tzeli J. Chem. Phys. 157, 054302 (2022) Read the article → Model of charge transfer collisions between C60 and slow ions  J. Smucker, J. A. Montgomery, M. Bredice, M. G. Rozman, R. Côté, H. R. Sadeghpour, D. Vrinceanu, and V. Kharchenko J. Chem. Phys. 157, 054303 (2022) Read the article → Interfacial layers between ion and water detected by terahertz spectroscopy  Abhishek K. Singh, Luan C. Doan, Djamila Lou, Chengyuan Wen, and Nguyen Q. Vinh J. Chem. Phys. 157, 054501 (2022) Read the article → Global diffusion of hydrogen molecules in the heterogeneous structure of polymer electrolytes for fuel cells: Dynamic Monte Carlo combined with molecular dynamics calculations  Tetsuro Nagai, and Susumu Okazaki J. Chem. Phys. 157, 054502 (2022) Read the article → Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations  Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, and Francesco Paesani J. Chem. Phys. 157, 054504 (2022) Read the article → Hyper-Raman spectroscopy of benzene and pyridine revisited  Kazuki Inoue, Tenri Morimoto, Daisuke Yokogawa, and Masanari Okuno J. Chem. Phys. 157, 054505 (2022) Read the article → Crucial role of S8-rings in structural, relaxation, vibrational, and electronic properties of liquid sulfur close to the λ transition  H. Flores-Ruiz, and M. Micoulaut J. Chem. Phys. 157, 054507 (2022) Read the article → Atomistic global optimization X: A Python package for optimization of atomistic structures  Mads-Peter V. Christiansen, Nikolaj Rønne, and Bjørk Hammer J. Chem. Phys. 157, 054701 (2022) Read the article → Inside and out: Surface thermodynamics from positive to negative curvature  Seth C. Martin, Hendrik Hansen-Goos, Roland Roth, and Brian B. Laird J. Chem. Phys. 157, 054702 (2022) Read the article → Curvature and temperature-dependent thermal interface conductance between nanoscale gold and water  Blake A. Wilson, Steven O. Nielsen, Jaona H. Randrianalisoa, and Zhenpeng Qin J. Chem. Phys. 157, 054703 (2022) Read the article → Strain effect on adsorption and reactions of AHx (A = C, N, O, x ≤ 3) on In2O3(110), TiO2(110), and ZrO2(101) surfaces  Huili Lu, and Zhao-Xu Chen J. Chem. Phys. 157, 054705 (2022) Read the article → Novel first-principles insights into graphene fluorination  Tahereh Malakoutikhah, S. Javad Hashemifar, and Mojtaba Alaei J. Chem. Phys. 157, 054706 (2022) Read the article → Highly efficient water splitting in step-scheme PtS2/GaSe van der Waals heterojunction  Zhiheng Zhu, Chunxiao Zhang, Mengshi Zhou, Chaoyu He, Jin Li, Tao Ouyang, Chao Tang, and Jianxin Zhong Journal of Applied Physics 132, 055001 (2022) Read the article → Phonon study of Jahn–Teller distortion and phase stability in NaMnO2 for sodium-ion batteries  Haeyoon Jung, Jiyeon Kim, and Sooran Kim Journal of Applied Physics 132, 055101 (2022) Read the article → Protein aggregation rate depends on mechanical stability of fibrillar structure  Tran Thi Minh Thu, and Mai Suan Li J. Chem. Phys. 157, 055101 (2022) Read the article → Comment on "Erratum: 'Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations' [Appl. Phys. Lett. 119, 142102 (2021)]" [Appl. Phys. Lett. 120, 189901 (2022)]  Bohayra Mortazavi, Fazel Shojaei, and Masoud Shahrokhi Appl. Phys. Lett. 121, 056101 (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.