Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2023 Quantum Chemistry MY SETTINGS > Electric field lines of an arbitrarily moving charged particle  S. G. Arutunian,M. A. Aginian,A. V. Margaryan,M. Chung,E. G. Lazareva Am. J. Phys. 91, 913–922 (2023) Read the article → Leading quantum correction to the classical free energy  Markus Deserno,O. Teoman Turgut Am. J. Phys. 91, 923–931 (2023) Read the article → Adsorption mechanism of dimeric Ga precursors in metalorganic chemical vapor deposition of gallium nitride  Hankyu Kim,Miso Kim,Bumsang Kim,Bonggeun Shong J. Vac. Sci. Technol. A 41, 063409 (2023) Read the article → Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles    Christopher J. Milne,Natalia Nagornova,Thomas Pope,Hui-Yuan Chen,Thomas Rossi,Jakub Szlachetko,Wojciech Gawelda,Alexander Britz,Tim B. van Driel,Leonardo Sala,Simon Ebner,Tetsuo Katayama,Stephen H. Southworth,Gilles Doumy,Anne Marie March,C. Stefan Lehmann,Melanie Mucke,Denys Iablonskyi,Yoshiaki Kumagai,Gregor Knopp,Koji Motomura,Tadashi Togashi,Shigeki Owada,Makina Yabashi,Martin M. Nielsen,Marek Pajek,Kiyoshi Ueda,Rafael Abela,Thomas J. Penfold,Majed Chergui Struct. Dyn. 10, 064501 (2023) Read the article → Peculiar bond length dependence in (Ag,Cu)GaSe2 alloys and its impact on the bandgap bowing    Hans H. Falk,Stefanie Eckner,Michael Seifert,Konrad Ritter,Sergiu Levcenko,Timo Pfeiffelmann,Edmund Welter,Silvana Botti,William N. Shafarman,Claudia S. Schnohr APL Mater. 11, 111105 (2023) Read the article → Tuning the band topology of GdSb by epitaxial strain    Hadass S. Inbar,Dai Q. Ho,Shouvik Chatterjee,Aaron N. Engel,Shoaib Khalid,Connor P. Dempsey,Mihir Pendharkar,Yu Hao Chang,Shinichi Nishihaya,Alexei V. Fedorov,Donghui Lu,Makoto Hashimoto,Dan Read,Anderson Janotti,Christopher J. Palmstrøm APL Mater. 11, 111106 (2023) Read the article → Flat bands and high Chern numbers in twisted multilayer graphene  Mengxuan Yang J. Math. Phys. 64, 111901 (2023) Read the article → Effect of pressure on slip length of supercritical water flow in graphene nanochannels  Ming Dong (董明),董明,Jinliang Xu (徐进良),徐进良,Yan Wang (王艳),王艳 Physics of Fluids 35, 112003 (2023) Read the article → Computer modeling of thermotransport in a uniform binary liquid solution with equimolar n-alkane mixtures  Jun Zhong (钟军),钟军,Shenghua Xu (徐升华),徐升华 Physics of Fluids 35, 112004 (2023) Read the article → Chemical bonding in lead oxide phosphate Pb10(PO4)6O and in supposed superconductor Pb9Cu(PO4)6O    V. G. Orlov,G. S. Sergeev AIP Advances 13, 115006 (2023) Read the article → Revisiting Néel 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite)    Christopher D. Woodgate,Christopher E. Patrick,Laura H. Lewis,Julie B. Staunton J. Appl. Phys. 134, 163905 (2023) Read the article → Gaussian attractive potential for carboxylate/cobalt surface interactions  Xiaojing Wu,Stephan N. Steinmann,Carine Michel J. Chem. Phys. 159, 164115 (2023) Read the article → Multicomponent solutions: Combining rules for multisolute osmotic virial coefficients  Hikmat Binyaminov,Janet A. W. Elliott J. Chem. Phys. 159, 164116 (2023) Read the article → Circularly polarized attosecond light generation from OCS molecules irradiated by the combination of linear polarized infrared and orthogonal terahertz fields  Ting-Ting Fu,Fu-Ming Guo,Shu-Shan Zhou,Yue Qiao,Xin-Yu Wang,Ji-Gen Chen,Jun Wang,Yu-Jun Yang J. Chem. Phys. 159, 164312 (2023) Read the article → Performance investigation of supercapacitors with polyethylene oxide-based gel polymer and ionic liquid electrolytes: Molecular dynamics simulation  Nasrin Eyvazi,Davood Abbaszadeh,Morad Biagooi,SeyedEhsan Nedaaee Oskoee J. Appl. Phys. 134, 165002 (2023) Read the article → Emergent one-dimensional helical channel in higher-order topological insulators with step edges  Akihiko Sekine,Manabu Ohtomo,Kenichi Kawaguchi,Mari Ohfuchi J. Appl. Phys. 134, 165707 (2023) Read the article → Spectroscopy of van der Waals nanomaterials: Opportunities and challenges  S. V. Mambakkam,S. Law J. Appl. Phys. 134, 170701 (2023) Read the article → Appraisal of TIP4P-type models at water surface  Shoichi Yamaguchi,Tetsuyuki Takayama,Takuhiro Otosu J. Chem. Phys. 159, 171101 (2023) Read the article → Fantastical excited state optimized structures and where to find them  Justin J. Talbot,Juan E. Arias-Martinez,Stephen J. Cotton,Martin Head-Gordon J. Chem. Phys. 159, 171102 (2023) Read the article → Nonunitary projective transcorrelation theory inspired by the F12 ansatz  Seiichiro L. Ten-no J. Chem. Phys. 159, 171103 (2023) Read the article → Electronic, mechanical, and vibrational properties of calcium lanthanum sulfide solid solution: A DFT study  George Maxwell Nishibuchi,Shivam Tripathi,Saswat Mishra,Clara Rivero-Baleine,Alejandro Strachan J. Appl. Phys. 134, 173101 (2023) Read the article → Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations  Robin Grotjahn J. Chem. Phys. 159, 174102 (2023) Read the article → Variational field theory of macroscopic forces in coulomb fluids  Yury A. Budkov,Petr E. Brandyshev J. Chem. Phys. 159, 174103 (2023) Read the article → Quantum and anharmonic effects in non-adiabatic transition state theory  Clayton R. Mulvihill,Yuri Georgievskii,Stephen J. Klippenstein J. Chem. Phys. 159, 174104 (2023) Read the article → Stress and heat flux via automatic differentiation    Marcel F. Langer,J. Thorben Frank,Florian Knoop J. Chem. Phys. 159, 174105 (2023) Read the article → Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost    Daniel Graf,Alex J. W. Thom J. Chem. Phys. 159, 174106 (2023) Read the article → Towards structural optimization of gold nanoclusters with quantum Monte Carlo  Juha Tiihonen,Hannu Häkkinen J. Chem. Phys. 159, 174301 (2023) Read the article → H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations  Patricia Vindel-Zandbergen,Dariusz Kȩdziera,Michał Żółtowski,Jacek Kłos,Piotr Żuchowski,Peter M. Felker,François Lique,Zlatko Bačić J. Chem. Phys. 159, 174302 (2023) Read the article → Theoretical study of the saturation and nature of the hydrogen bonds to gold  Qinqin Yuan,Wanwan Feng,Longjiu Cheng J. Chem. Phys. 159, 174304 (2023) Read the article → Probing adsorption of methane onto vanadium cluster cations via vibrational spectroscopy  Justine Kozubal,Tristan Heck,Ricardo B. Metz J. Chem. Phys. 159, 174305 (2023) Read the article → Dissociation processes of ionized freons: CHFCl2+ and CF2Cl2+ in the gas phase  Allan Christian Petersen,Theis Ivan Sølling J. Chem. Phys. 159, 174306 (2023) Read the article → Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach  Fujie Tang,Kefeng Shi,Xifan Wu J. Chem. Phys. 159, 174501 (2023) Read the article → Ionic transport through a bilayer nanoporous graphene with cationic and anionic functionalization  Chuxuan Ding,Jiaye Su J. Chem. Phys. 159, 174502 (2023) Read the article → Different glassy characteristics are related to either caging or dynamical heterogeneity  Puneet Pareek,Monoj Adhikari,Chandan Dasgupta,Saroj Kumar Nandi J. Chem. Phys. 159, 174503 (2023) Read the article → Low thermal expansion of layered electrides predicted by density-functional theory  Adrian F. Rumson,Erin R. Johnson J. Chem. Phys. 159, 174701 (2023) Read the article → Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates  Yifan Xie,Jian-Li Shao,Rui Liu,Pengwan Chen J. Chem. Phys. 159, 174702 (2023) Read the article → Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration  Dustin R. Broderick,John M. Herbert J. Chem. Phys. 159, 174801 (2023) Read the article → Heat transport with a twist  Ethan Abraham,Mohammadhasan Dinpajooh,Clàudia Climent,Abraham Nitzan J. Chem. Phys. 159, 174904 (2023) Read the article → Janus helices: From fully attractive to hard helices  Laura Dal Compare,Flavio Romano,Jared A. Wood,Asaph Widmer-Cooper,Achille Giacometti J. Chem. Phys. 159, 174905 (2023) Read the article → Effects of N doping on mechanical properties of Fe and interlayer adhesion of Fe with Cr, Ti, and Si: A spin-polarized density functional theory study  Zaixiu Yang,Zhenwei Niu,Mei Tang,Junyan Zhang,Bin Zhang J. Appl. Phys. 134, 175101 (2023) Read the article → Double transition metal MBenes: A family of 2D MXenes with tunable magnetic properties  Yanxia Wang,Xue Jiang,Yi Wang,Jijun Zhao Appl. Phys. Lett. 123, 182404 (2023) Read the article → Effect of concentration-driven magnetic phase changes on adsorption and diffusion in VSe2 monolayers: Implications for lithium-ion batteries  A. K. Nair,C. M. Da Silva,C. H. Amon Appl. Phys. Lett. 123, 183901 (2023) Read the article → Predicting large comprehensive refrigeration performance of plastic crystals by compositing carbon architectures for room temperature application  Fangbiao Li,Chang Niu,Xiong Xu,Weifeng Xie,Min Li,Hui Wang Appl. Phys. Lett. 123, 183902 (2023) Read the article → Superior photovoltaic performance of BF4-doped perovskite rationalized by ab initio nonadiabatic molecular dynamics  Zhong-Yuan Wang,Han-Qi Ye,Kai-Feng Wang,Fangping Ouyang,Zhaofeng Wu,Chuan-Jia Tong Appl. Phys. Lett. 123, 183904 (2023) Read the article → Peierls plasticity of thermoelectric lead telluride assessed by local misfit energy  Yi Li,Xiangyang Liu,Jian Liu,Chunlei Wan Appl. Phys. Lett. 123, 183905 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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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