Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2021 Quantum Chemistry My Settings A comparative study of thermoelectric properties of monolayer, bilayer and bulk CrI3  E. Suprayoga, Muhammad Y. Hanna, Eddwi H. Hasdeo, and Ahmad R. T. Nugraha AIP Conference Proceedings 2382, 020004 (2021) Read the article → X-ray spectroscopic identification of strain and structure-based resonances in a series of saturated carbon-cage molecules: Adamantane, twistane, octahedrane, and cubane    Trevor M. Willey, Jonathan R. I. Lee, Daniel Brehmer, Oscar A. Paredes Mellone, Lasse Landt, Peter R. Schreiner, Andrey A. Fokin, Boryslav A. Tkachenko, Armin de Meijere, Sergei Kozhushkov, and Anthony W. van Buuren Journal of Vacuum Science & Technology A 39, 053208 (2021) Read the article → Evaluation of electron currents from cesium-coated tungsten emitter arrays with inclusion of space charge effects, workfunction changes, and screening  Dong Guo, Sayeed N. Sami, Leopoldo Diaz, Mahdi Sanati, and Ravindra P. Joshi Journal of Vacuum Science & Technology B 39, 054201 (2021) Read the article → Bandgap engineering of stacked two-dimensional polyaniline by twist angle  Dawei Kang, Zheng-Wei Zuo, Zhaowu Wang, and Weiwei Ju Appl. Phys. Lett. 119, 061602 (2021) Read the article → Anharmonic lattice dynamics of SnS across phase transition: A study using high-dimensional neural network potential  Niuchang Ouyang, Chen Wang, Zezhu Zeng, and Yue Chen Appl. Phys. Lett. 119, 061902 (2021) Read the article → Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: A critical comparison    Nocona Sanders, and Emmanouil Kioupakis Appl. Phys. Lett. 119, 062101 (2021) Read the article → Passivation mechanism in CdTe solar cells: The hybrid role of Se    Selva Chandrasekaran Selvaraj, Sameer Gupta, Damien Caliste, and Pascal Pochet Appl. Phys. Lett. 119, 062105 (2021) Read the article → OH-Si complex in hydrogenated n-type β-Ga2O3:Si  Andrew Venzie, Amanda Portoff, Chaker Fares, Michael Stavola, W. Beall Fowler, Fan Ren, and Stephen J. Pearton Appl. Phys. Lett. 119, 062109 (2021) Read the article → Antiferromagnetic skyrmion-based logic gates controlled by electric currents and fields  Xue Liang, Jing Xia, Xichao Zhang, Motohiko Ezawa, Oleg A. Tretiakov, Xiaoxi Liu, Lei Qiu, Guoping Zhao, and Yan Zhou Appl. Phys. Lett. 119, 062403 (2021) Read the article → Cr2NX2 MXene (X = O, F, OH): A 2D ferromagnetic half-metal  Qian Sun, Jie Li, Yi Li, Zongxian Yang, and Ruqian Wu Appl. Phys. Lett. 119, 062404 (2021) Read the article → Monte Carlo modeling of spin-polarized photoemission from p-doped bulk GaAs  Oksana Chubenko, Siddharth Karkare, Dimitre A. Dimitrov, Jai Kwan Bae, Luca Cultrera, Ivan Bazarov, and Andrei Afanasev Journal of Applied Physics 130, 063101 (2021) Read the article → Influence of heating on the measured friction behavior of graphene evaluated under ultra-high vacuum conditions  Peng Gong, and Philip Egberts Appl. Phys. Lett. 119, 063102 (2021) Read the article → A promising auxetic material of CaAs3 monolayer with anisotropic electro-mechanical and optical properties  Xiaoyu Huang, Chun-Yao Niu, Jinping Zhang, Aihua Wang, Yuling Song, and Yu Jia Appl. Phys. Lett. 119, 063103 (2021) Read the article → Tunable spin electronic and thermoelectric properties in twisted triangulene π-dimer junctions  Dan Wu, Lin Huang, Pin-Zhen Jia, Xuan-Hao Cao, Zhi-Qiang Fan, Wu-Xing Zhou, and Ke-Qiu Chen Appl. Phys. Lett. 119, 063503 (2021) Read the article → Metal-doped KNbO3 for visible light photocatalytic water splitting: A first principles investigation      Ahmed A. Maarouf, D. Gogova, and Mohamed M. Fadlallah Appl. Phys. Lett. 119, 063901 (2021) Read the article → A graphene edge-mediated quantum gate  Phillip Weinberg, and Adrian E. Feiguin Appl. Phys. Lett. 119, 064001 (2021) Read the article → Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states    Thomas Schraivogel, and Daniel Kats J. Chem. Phys. 155, 064101 (2021) Read the article → An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets    M. Frassek, A. Arjun, and P. G. Bolhuis J. Chem. Phys. 155, 064103 (2021) Read the article → An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory    Kazuo Takatsuka, and Yasuki Arasaki J. Chem. Phys. 155, 064104 (2021) Read the article → Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space    Stefan Heinen, Guido Falk von Rudorff, and O. Anatole von Lilienfeld J. Chem. Phys. 155, 064105 (2021) Read the article → Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis    Junjie Yang, Qi Ou, Zheng Pei, Hua Wang, Binbin Weng, Zhigang Shuai, Kieran Mullen, and Yihan Shao J. Chem. Phys. 155, 064107 (2021) Read the article → Investigation of photoassociation with full-dimensional thermal-random-phase wavefunctions  Jin-Wei Hu, and Yong-Chang Han J. Chem. Phys. 155, 064108 (2021) Read the article → Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method  Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, and Rajendra R. Zope J. Chem. Phys. 155, 064109 (2021) Read the article → Simulation of collision-induced absorption spectra based on classical trajectories and ab initio potential and induced dipole surfaces. II. CO2–Ar rototranslational band including true dimer contribution  Daniil N. Chistikov, Artem A. Finenko, Yulia N. Kalugina, Sergei E. Lokshtanov, Sergey V. Petrov, and Andrey A. Vigasin J. Chem. Phys. 155, 064301 (2021) Read the article → Ultra-low thermal conductivity of nanoparticle chains: A nanoparticle based structure for thermoelectric applications  Pasan Henadeera, Nalaka Samaraweera, Chathura Ranasinghe, and Anusha Wijewardane Journal of Applied Physics 130, 064301 (2021) Read the article → Electronic structure of 2D quaternary materials and of their van der Waals heterostructures  Koussai Lazaar, Saber Gueddida, Ali Abboud, Moncef Said, Dario Rocca, and Sébastien Lebègue Journal of Applied Physics 130, 064304 (2021) Read the article → Renormalized site density functional theory for models of ion hydration  Gennady N. Chuev, Marina V. Fedotova, and Marat Valiev J. Chem. Phys. 155, 064501 (2021) Read the article → Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk  Alessandro Caruso, and Francesco Paesani J. Chem. Phys. 155, 064502 (2021) Read the article → Observation of topological properties of non-Hermitian crystal systems with diversified coupled resonators chains  Kaiyan Zhang, Xin Zhang, Licheng Wang, Degang Zhao, Fugen Wu, Yuanwei Yao, Ming Xia, and Yuan Guo Journal of Applied Physics 130, 064502 (2021) Read the article → Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX  Sergei Izvekov, and Betsy M. Rice J. Chem. Phys. 155, 064503 (2021) Read the article → Tethered-particle model: The calculation of free energies for hard-sphere systems  Craig Moir, Leo Lue, and Marcus N. Bannerman J. Chem. Phys. 155, 064504 (2021) Read the article → Excess wings and asymmetric relaxation spectra in a facilitated trap model  Camille Scalliet, Benjamin Guiselin, and Ludovic Berthier J. Chem. Phys. 155, 064505 (2021) Read the article → Molecular dynamic study of alcohol-based deep eutectic solvents  Elisabete S. C. Ferreira, Iuliia V. Voroshylova, Nádia M. Figueiredo, and M. Natália D. S. Cordeiro J. Chem. Phys. 155, 064506 (2021) Read the article → Local molecular probes of ultrafast relaxation channels in strongly coupled metalloporphyrin-cavity systems      Aleksandr G. Avramenko, and Aaron S. Rury J. Chem. Phys. 155, 064702 (2021) Read the article → Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting    Carlos Bistafa, Donatas Surblys, Hiroki Kusudo, and Yasutaka Yamaguchi J. Chem. Phys. 155, 064703 (2021) Read the article → Recursive algorithm for solving the axial acoustic radiation force exerted on rigid spheres at the focus of acoustic vortex beams  Jiao Li, Ning Ding, Qingyu Ma, Yuzhi Li, Gepu Guo, Juan Tu, and Dong Zhang Journal of Applied Physics 130, 064901 (2021) Read the article → Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2 (T = O and F): 2D materials  E. Bolen, and E. Deligoz Journal of Applied Physics 130, 065102 (2021) Read the article → Designing highly incompressible transition metal nitrides: A new class of W0.5Al0.5N phases  Lianli Wang, Bin Zheng, Li Zhang, Jinlei Wang, Huiling Du, and Xianfei Chen Journal of Applied Physics 130, 065105 (2021) Read the article → Erratum: "Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations" [J. Chem. Phys. 154, 114703 (2021)]  Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, and Donatas Surblys J. Chem. Phys. 155, 069901 (2021) Read the article → Erratum: "Calculation of nuclear spin–spin couplings. X. Analytical derivative method of perturbation energy" [J. Chem. Phys. 112, 3532 (2000)]  H. Fukui, T. Baba, and Y. Kurogi J. Chem. Phys. 155, 069902 (2021) Read the article → A parameter-free physical model for gas–surface interaction  Tengfei Liang, Jun Zhang, and Qi Li Physics of Fluids 33, 082005 (2021) Read the article → A new and alternative look at nonlinear Alfvénic states  Swadesh M. Mahajan Physics of Plasmas 28, 082303 (2021) Read the article → Monte Carlo simulation study of the influence of defects on two-dimensional ferromagnetic order      Junkang Xu, Yang Yang, Hongwei Xiong, and Xianqing Lin AIP Advances 11, 085016 (2021) Read the article → A molecular dynamics simulation of inhomogeneous silicon–germanium nucleation from supersaturated vapor mixtures    Wen-Bo Wang, and Makoto Kambara AIP Advances 11, 085119 (2021) Read the article → Effect of vacancy defects in 2D vdW graphene/h-BN heterostructure: First-principles study    Hari Krishna Neupane, and Narayan Prasad Adhikari AIP Advances 11, 085218 (2021) Read the article → Modeling of thermosensitive stereoregular polymers within the coarse-grained force field: Poly(N-isopropylacrylamide) as a benchmark case  Alexander D. Muratov, Anastasia A. Markina, Dmitry V. Pergushov, and Vladik A. Avetisov Physics of Fluids 33, 087110 (2021) Read the article → Blast in the one-dimensional cold gas: Comparison of microscopic simulations with hydrodynamic predictions  Santhosh Ganapa, Subhadip Chakraborti, P. L. Krapivsky, and Abhishek Dhar Physics of Fluids 33, 087113 (2021) Read the article → Comprehensive measurements provide insight to polariton states for chromophores  Researchers studied the coupling of photosynthetic molecules and polariton states with two spectroscopic techniques. Mara Johnson-Groh Scilight 2021, 331101 (2021) Read the article → Doping potassium niobate with transition metals enhances its photocatalytic properties  Replacing some niobate ions with silver and manganese points to new directions for environmental materials aimed at curbing pollution by splitting water. Adam Liebendorfer Scilight 2021, 331103 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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