Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert March 2022 Quantum Chemistry My Settings Intrinsically disordered proteins: Ensembles at the limits of Anfinsen's dogma      Prakash Kulkarni, Vitor B. P. Leite, Susmita Roy, Supriyo Bhattacharyya, Atish Mohanty, Srisairam Achuthan, Divyoj Singh, Rajeswari Appadurai, Govindan Rangarajan, Keith Weninger, John Orban, Anand Srivastava, Mohit Kumar Jolly, Jose N. Onuchic, Vladimir N. Uversky, and Ravi Salgia Biophysics Rev. 3, 011306 (2022) Read the article → A universal chemical-induced tensile strain tuning strategy to boost oxygen-evolving electrocatalysis on perovskite oxides      Daqin Guan, Jian Zhong, Hengyue Xu, Yu-Cheng Huang, Zhiwei Hu, Bin Chen, Yuan Zhang, Meng Ni, Xiaomin Xu, Wei Zhou, and Zongping Shao Applied Physics Reviews 9, 011422 (2022) Read the article → 2-Dimensional study of ion size effects on nanoflows  Rajni AIP Conference Proceedings 2435, 020026 (2022) Read the article → Patterning characteristic control of sol-gel-derived random-structure oligomeric silsesquioxanes having a diazonaphthoquinone derivative  Mitsuhito Suwa, Masao Kamogawa, Manami Fujii, Takuya Nishiyama, and Hiromitsu Kozuka Journal of Vacuum Science & Technology B 40, 022602 (2022) Read the article → Sodium and potassium ion rich ferroelectric solid electrolytes for traditional and electrode-less structural batteries    Federico Danzi, Mafalda Valente, Sylwia Terlicka, and M. Helena Braga APL Materials 10, 031111 (2022) Read the article → Finite dimensional systems of free fermions and diffusion processes on spin groups  Luigi Borasi J. Math. Phys. 63, 032102 (2022) Read the article → Spatially heterogeneous dynamics and locally arrested density fluctuations from first principles  J. Lira-Escobedo, J. R. Vélez-Cordero, and Pedro E. Ramírez-González Physics of Fluids 34, 033107 (2022) Read the article → Magnetization plateau of the distorted diamond spin chain with anisotropic ferromagnetic interaction    Tôru Sakai, Kiyomi Okamoto, Hiroki Nakano, and Rito Furuchi AIP Advances 12, 035030 (2022) Read the article → Effect of the odd and even number of blades on the hydrodynamic performance of a pre-swirl pumpjet propulsor    Denghui Qin, Qiaogao Huang, Guang Pan, Liming Chao, Yang Luo, and Peng Han Physics of Fluids 34, 035120 (2022) Read the article → Simulation study on adsorption characteristics of lignite to mine gas    Jiayun Lun, Yinghao Sun, Junling Ding, Huijie Song, and Zhaohong Zhang AIP Advances 12, 035125 (2022) Read the article → Inducing Fe moment in LaFeSi with p-block element substitution    Rajiv K. Chouhan, Tyler J. Del Rose, Yaroslav Mudryk, and Vitalij K. Pecharsky AIP Advances 12, 035130 (2022) Read the article → Gauge theory applied to chiral magnets    Patrizio Ansalone, E. S. Olivetti, A. Magni, A. Sola, and V. Basso AIP Advances 12, 035135 (2022) Read the article → Failure of the mean-field description of magnetic fluctuations in the superconducting quantum dot    Václav Janiš, and Jiawei Yan AIP Advances 12, 035139 (2022) Read the article → Three-axis torque investigation of interfacial exchange coupling in a NiFe/CoO bilayer micromagnetic disk    M. G. Dunsmore, J. A. Thibault, K. R. Fast, V. T. K. Sauer, J. E. Losby, Z. Diao, M. Belov, and M. R. Freeman AIP Advances 12, 035142 (2022) Read the article → Large-field magnetoresistance of nanometer scale nickel films grown on molybdenum disulfide    Timothy E. Kidd, Paul M. Shand, Andrew Stollenwerk, Colin Gorgen, Young Moua, Lukas Stuelke, and Pavel V. Lukashev AIP Advances 12, 035233 (2022) Read the article → Critical behavior of the classical spin-1 Ising model for magnetic systems    R. Zivieri AIP Advances 12, 035326 (2022) Read the article → Ab initio study on the possible magnetic topological semimetallic state in MnMg2O4    S. Tomita, D.-P. Yao, H. Tsuchiura, and K. Nomura AIP Advances 12, 035331 (2022) Read the article → Effect of clustering on the orientational properties of a fluid of hard right isosceles triangles    Yuri Martínez-Ratón, and Enrique Velasco Physics of Fluids 34, 037110 (2022) Read the article → Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights  Moritz Brütting, Hilke Bahmann, and Stephan Kümmel J. Chem. Phys. 156, 104109 (2022) Read the article → Hybrid Monte Carlo method with potential scaling for sampling from the canonical multimodal distribution and imitating the relaxation process  Taichi Inagaki, and Shinji Saito J. Chem. Phys. 156, 104111 (2022) Read the article → The interplay of intra- and intermolecular errors in modeling conformational polymorphs  Gregory J. O. Beran, Sarah E. Wright, Chandler Greenwell, and Aurora J. Cruz-Cabeza J. Chem. Phys. 156, 104112 (2022) Read the article → Density functionals with spin-density accuracy for open shells    Timothy J. Callow, Benjamin Pearce, and Nikitas I. Gidopoulos J. Chem. Phys. 156, 111101 (2022) Read the article → Finding order within intrinsically disordered proteins  Intrinsically disordered proteins have a complex structure and play a key role in intracellular communication. Avery Thompson Scilight 2022, 111105 (2022) Read the article → Fermi surface nesting and the Lindhard response function in the kagome superconductor CsV3Sb5  Farnaz Kaboudvand, Samuel M. L. Teicher, Stephen D. Wilson, Ram Seshadri, and Michelle D. Johannes Appl. Phys. Lett. 120, 111901 (2022) Read the article → Experimental and theoretical study of hole scattering in RF sputtered p-type Cu2O thin films  Jaesung Jo, Zihao Deng, Nocona Sanders, Emmanouil Kioupakis, and Rebecca L. Peterson Appl. Phys. Lett. 120, 112105 (2022) Read the article → Modulated structure and hopping transport mechanism involving a defect-induced localization–delocalization transition in a Ca–Ce(La)–Nb–W–O system  Yuanwei Lin, Jinan Shi, Wu Zhou, Wanglai Cen, Aimin Chang, and Bo Zhang Appl. Phys. Lett. 120, 112106 (2022) Read the article → First principles study of 2D half-metallic ferromagnetism in Janus Mn2XSb (X = As, P) monolayers  Qiuyue Ma, Wenhui Wan, Yingmei Li, and Yong Liu Appl. Phys. Lett. 120, 112402 (2022) Read the article → Simultaneous measurement of the exchange parameter and saturation magnetization using propagating spin waves    Grant A. Riley, Justin M. Shaw, Thomas J. Silva, and Hans T. Nembach Appl. Phys. Lett. 120, 112405 (2022) Read the article → Accelerating double pulse all-optical write/erase cycles in metallic ferrimagnets  Felix Steinbach, Nele Stetzuhn, Dieter Engel, Unai Atxitia, Clemens von Korff Schmising, and Stefan Eisebitt Appl. Phys. Lett. 120, 112406 (2022) Read the article → Angular-dependent magnetoresistance in Cr1/3NbS2 single crystals  Xue Li, Zefang Li, Hang Li, Yuan Yao, Xuekui Xi, Yong-Chang Lau, and Wenhong Wang Appl. Phys. Lett. 120, 112408 (2022) Read the article → An orbital-based representation for accurate quantum machine learning  Konstantin Karandashev, and O. Anatole von Lilienfeld J. Chem. Phys. 156, 114101 (2022) Read the article → How to obtain reaction free energies from free-energy profiles    Johannes C. B. Dietschreit, Dennis J. Diestler, and Christian Ochsenfeld J. Chem. Phys. 156, 114105 (2022) Read the article → The long road to calibrated prediction uncertainty in computational chemistry  Pascal Pernot J. Chem. Phys. 156, 114109 (2022) Read the article → Intermediate Hamiltonian Fock-space coupled-cluster theory for excitation energies, double ionization potentials, and double electron attachments with spin–orbit coupling  Yanzhao Lu, Zhifan Wang, and Fan Wang J. Chem. Phys. 156, 114111 (2022) Read the article → Higher-order transition state approximation  Takahito Nakajima, Kimihiko Hirao, and Bun Chan J. Chem. Phys. 156, 114112 (2022) Read the article → How to produce confidence intervals instead of confidence tricks: Representative sampling for molecular simulations of fluid self-diffusion under nanoscale confinement  Yuanhao Li, and Gerald J. Wang J. Chem. Phys. 156, 114113 (2022) Read the article → Stress tensor and constant pressure simulation for polarizable Gaussian multipole model  Haixin Wei, Piotr Cieplak, Yong Duan, and Ray Luo J. Chem. Phys. 156, 114114 (2022) Read the article → Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths  Qi Yu, Patrick E. Schneider, and Sharon Hammes-Schiffer J. Chem. Phys. 156, 114115 (2022) Read the article → A mixed deterministic–stochastic algorithm of the branching corrected mean field method for nonadiabatic dynamics  Bing Li, Jiabo Xu, Guijie Li, Zhecun Shi, and Linjun Wang J. Chem. Phys. 156, 114116 (2022) Read the article → Molecular Auger decay rates from complex-variable coupled-cluster theory  Florian Matz, and Thomas-C. Jagau J. Chem. Phys. 156, 114117 (2022) Read the article → Machine learning studies on asymmetric relay Heck reaction—Potential avenues for reaction development  Manajit Das, Pooja Sharma, and Raghavan B. Sunoj J. Chem. Phys. 156, 114303 (2022) Read the article → Conical intersection and coherent vibrational dynamics in alkyl iodides captured by attosecond transient absorption spectroscopy  Kristina F. Chang, Han Wang, Sonia M. Poullain, Jesús González-Vázquez, Luis Bañares, David Prendergast, Daniel M. Neumark, and Stephen R. Leone J. Chem. Phys. 156, 114304 (2022) Read the article → Signatures of sluggish dynamics and local structural ordering during ice nucleation  Fausto Martelli, and Jeremy C. Palmer J. Chem. Phys. 156, 114502 (2022) Read the article → Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis  Yu Lim Kim, Mark S. Gordon, Andres Garcia, and James W. Evans J. Chem. Phys. 156, 114503 (2022) Read the article → Temperature dependence of aging dynamics in highly non-equilibrium model polymer glasses    Tamara D. Jaeger, and David S. Simmons J. Chem. Phys. 156, 114504 (2022) Read the article → The role of attraction in the phase diagrams and melting scenarios of generalized 2D Lennard-Jones systems  Elena N. Tsiok, Yuri D. Fomin, Eugene A. Gaiduk, Elena E. Tareyeva, Valentin N. Ryzhov, Pavel A. Libet, Nikita A. Dmitryuk, Nikita P. Kryuchkov, and Stanislav O. Yurchenko J. Chem. Phys. 156, 114703 (2022) Read the article → REANN: A PyTorch-based end-to-end multi-functional deep neural network package for molecular, reactive, and periodic systems  Yaolong Zhang, Junfan Xia, and Bin Jiang J. Chem. Phys. 156, 114801 (2022) Read the article → Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer–Meshkov instability  James A. Stewart, Joseph D. Olles, and Mitchell A. Wood Journal of Applied Physics 131, 114901 (2022) Read the article → Uphill phosphorus diffusion in carbon co-implanted silicon  P. Dumas, S. Duguay, F. Hilario, A. Gauthier, and D. Blavette Journal of Applied Physics 131, 115102 (2022) Read the article → Crack-path bifurcation, arrest, and renucleation in porous 3C-SiC    Fazle Elahi, and Zubaer M. Hossain Journal of Applied Physics 131, 115105 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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