Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2023 Quantum Chemistry MY SETTINGS > Adsorption of pollutant gases on pyrolyzed polyacrylonitrile: A study by the density functional theory method  O. V. Popova,M. M. Avilova,T. A. Finochenko AIP Conf. Proc. 2948, 020040 (2023) Read the article → Metal–organic framework electrocatalysis: More than a sum of parts?    Alexander Bagger,Aron Walsh APL Energy 1, 036106 (2023) Read the article → Effect of the sub-bandgap losses on the performance of PTS2 thermoradiative cells  Muhammad Y. Hanna AIP Conf. Proc. 2906, 060001 (2023) Read the article → Inelastic neutron scattering spectra of monolayer chromium phosphide: First-principles calculations  Muzakkiy P. M. Akhir,Edi Suprayoga,Ahmad R. T. Nugraha AIP Conf. Proc. 2906, 060002 (2023) Read the article → First-principles study of anomalous nernst effect in 2D ferromagnetic CrP  Edi Suprayoga,Muhammad Y. Hanna AIP Conf. Proc. 2906, 060003 (2023) Read the article → Thermoelectric properties of graphane, silicane, germanane, and stanane: Hydrogenation effects  Nadya Amalia,Sasfan A. Wella AIP Conf. Proc. 2906, 060004 (2023) Read the article → E-mode AlGaN/GaN HEMTs using p-NiO gates  Chao-Ching Chiang,Hsiao-Hsuan Wan,Jian-Sian Li,Fan Ren,Timothy Jinsoo Yoo,Honggyu Kim,S. J. Pearton J. Vac. Sci. Technol. B 41, 062205 (2023) Read the article → A review of Cu2O solar cell  Sinuo Chen,Lichun Wang,Chunlan Zhou,Jinli Yang J. Renewable Sustainable Energy 15, 062701 (2023) Read the article → A Δ-learning strategy for interpretation of spectroscopic observables    Luke Watson,Thomas Pope,Raphael M. Jay,Ambar Banerjee,Philippe Wernet,Thomas J. Penfold Struct. Dyn. 10, 064101 (2023) Read the article → Atomistic mechanism of hydrogen embrittlement in a screw dislocation body-centered cubic (BCC) iron  Wilin Julian Sari,Gagus Ketut Sunnardianto AIP Conf. Proc. 2906, 080001 (2023) Read the article → Hydration mechanisms of ternary complex formation of dimethyl sulfide by hydroxyl radical via hydrogen abstraction  Wilin Julian Sari,Fildzah 'Adany,Gagus Ketut Sunnardianto,David Wilson,Asri Indrawati AIP Conf. Proc. 2906, 080002 (2023) Read the article → DFT study of lithium diffusion in pristine CaF2 and MgF2  Farhan A. Ihsan,Muhammad H. Al-Farizi,Joel F. Sumbowo,Achmad N. Firdaus,Adyatma Prayoga,Abel P. Wijaya,Farrel D. Naufal,Ahmad Nuruddin,Adhitya G. Saputro,Ganes Shukri AIP Conf. Proc. 2906, 080003 (2023) Read the article → Solving the Schrödinger equations for several few lowest energies of H2 using Monte-Carlo method  Teguh Budi Prayitno,Marliana Candra Kartika,Rui-Qin Zhang,Yanoar Pribadi Sarwono AIP Conf. Proc. 2906, 090001 (2023) Read the article → Iron-based catholytes for aqueous redox-flow batteries    Atsushi Okazawa,Takayuki Kakuchi,Kosuke Kawai,Masashi Okubo APL Mater. 11, 110901 (2023) Read the article → Identification and characterization of deep nitrogen acceptors in β-Ga2O3 using defect spectroscopies    Hemant Ghadi,Joe F. McGlone,Evan Cornuelle,Alexander Senckowski,Shivam Sharma,Man Hoi Wong,Uttam Singisetti,Ymir Kalmann Frodason,Hartwin Peelaers,John L. Lyons,Joel B. Varley,Chris G. Van de Walle,Aaron Arehart,Steven A. Ringel APL Mater. 11, 111110 (2023) Read the article → Field-induced structural and orbital transformations leading to large bulk photovoltaic response in modified barium titanate    Shanmuga Priya Karmegam,Jatin Kumar Bidika,Subhajit Pal,D. Murali,B. R. K. Nanda,P. Murugavel APL Mater. 11, 111112 (2023) Read the article → Random-hopping approach to fluctuation phenomena in quantum dots with chiral symmetry  N. L. Pessoa,A. L. R. Barbosa,A. M. S. Macêdo Chaos 33, 113113 (2023) Read the article → Modeling polarization effects on internal quantum efficiency of micro-LEDs at low current density    An-Chi Wei,Ya-Lun Liu,Jyh-Rou Sze AIP Advances 13, 115104 (2023) Read the article → Gate tunable terahertz cyclotron emission from two-dimensional Dirac fermions    B. Benhamou-Bui,C. Consejo,S. S. Krishtopenko,M. Szola,K. Maussang,S. Ruffenach,E. Chauveau,S. Benlemqwanssa,C. Bray,X. Baudry,P. Ballet,S. V. Morozov,V. I. Gavrilenko,N. N. Mikhailov,S. A. Dvoretskii,B. Jouault,J. Torres,F. Teppe APL Photonics 8, 116106 (2023) Read the article → Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory  Kevin Carter-Fenk,James Shee,Martin Head-Gordon J. Chem. Phys. 159, 171104 (2023) Read the article → Haddon's POAV2 vs POAV theory for non-planar molecules  J. Sabalot-Cuzzubbo,N. Cresson,G. Salvato Vallverdu,D. Bégué,J. Cresson J. Chem. Phys. 159, 174109 (2023) Read the article → Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals  Wenna Ai,Neil Qiang Su,Wei-Hai Fang J. Chem. Phys. 159, 174110 (2023) Read the article → First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study  Charlotte Bouquiaux,Pierre Beaujean,Tárcius N. Ramos,Frédéric Castet,Vincent Rodriguez,Benoît Champagne J. Chem. Phys. 159, 174307 (2023) Read the article → Electrophoresis of ions and electrolyte conductivity: From bulk to nanochannels  Olga I. Vinogradova,Elena F. Silkina J. Chem. Phys. 159, 174707 (2023) Read the article → Spin singlet pairing of bismuth in titania  Jing Chang,Haoxiang Chen,Peng Gao,Ji Chen J. Chem. Phys. 159, 174709 (2023) Read the article → libMBD: A general-purpose package for scalable quantum many-body dispersion calculations    Jan Hermann,Martin Stöhr,Szabolcs Góger,Shayantan Chaudhuri,Bálint Aradi,Reinhard J. Maurer,Alexandre Tkatchenko J. Chem. Phys. 159, 174802 (2023) Read the article → Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer  Damián A. Grillo,Juan M. R. Albano,Rufino E. Valladares T.,Esteban E. Mocskos,Julio C. Facelli,Mónica Pickholz,Marta B. Ferraro J. Chem. Phys. 159, 174908 (2023) Read the article → A call to arms: Making the case for more reusable libraries  Susi Lehtola J. Chem. Phys. 159, 180901 (2023) Read the article → Consistent density functional theory-based description of ion hydration through density-corrected many-body representations  Etienne Palos,Alessandro Caruso,Francesco Paesani J. Chem. Phys. 159, 181101 (2023) Read the article → Response properties in phaseless auxiliary field quantum Monte Carlo  Ankit Mahajan,Jo S. Kurian,Joonho Lee,David R. Reichman,Sandeep Sharma J. Chem. Phys. 159, 184101 (2023) Read the article → Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling    Yannick J. Franzke,Christof Holzer J. Chem. Phys. 159, 184102 (2023) Read the article → Simultaneous identification of strong and weak interactions with Pauli energy, Pauli potential, Pauli force, and Pauli charge  Wenbiao Zhang,Xin He,Meng Li,Jingwen Zhang,Dongbo Zhao,Shubin Liu,Chunying Rong J. Chem. Phys. 159, 184104 (2023) Read the article → Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability  Jaehyeok Jin,Jisung Hwang,Gregory A. Voth J. Chem. Phys. 159, 184105 (2023) Read the article → From ab initio to continuum: Linking multiple scales using deep-learned forces  Haiyi Wu,Chenxing Liang,Jinu Jeong,N. R. Aluru J. Chem. Phys. 159, 184108 (2023) Read the article → How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2  Jiří Hostaš,Kevin O. Pérez-Becerra,Patrizia Calaminici,Lizandra Barrios-Herrera,Maicon Pierre Lourenço,Alain Tchagang,Dennis R. Salahub,Andreas M. Köster J. Chem. Phys. 159, 184301 (2023) Read the article → Ultrahigh spin filter efficiency and large spin Seebeck polarization of binuclear manganese phthalocyanine molecular junctions on nickel electrodes  Shao-Chong Yin,Jing-Xin Yu,Zhi-Yu Hou,Xiu-Ying Liu,Xiao-Dong Li J. Appl. Phys. 134, 184301 (2023) Read the article → Half-metallic magnetism in 2D MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te) intercalated with 1D MX chains  W. J. Ding,Xin Li,Zhenjie Zhao,Wenhui Xie J. Appl. Phys. 134, 184302 (2023) Read the article → Understanding why constant energy or constant temperature may affect nucleation behavior in MD simulations: A study of gas hydrate nucleation  Lei Wang,Peter G. Kusalik J. Chem. Phys. 159, 184501 (2023) Read the article → Collective and non-collective molecular dynamics in a ferroelectric nematic liquid crystal studied by broadband dielectric spectroscopy  Aitor Erkoreka,Alenka Mertelj,Mingjun Huang,Satoshi Aya,Nerea Sebastián,Josu Martinez-Perdiguero J. Chem. Phys. 159, 184502 (2023) Read the article → Reactive force field potential with shielded long-range Coulomb interaction: Application to graphene–water capacitors  Udoka Nwankwo,Chi-Hang Lam,Nicolas Onofrio J. Appl. Phys. 134, 184502 (2023) Read the article → On-surface synthesis of Au–C4 and Au–O4 alternately arranged organometallic coordination networks via selective aromatic C–H bond activation  Yong Zhang,Jianchen Lu,Yi Zhang,Shijie Sun,Wei Xiong,Linghui Chen,Boyu Fu,Jianqun Geng,Gefei Niu,Shicheng Li,Yuhang Yang,Li Sun,Jinming Cai J. Chem. Phys. 159, 184701 (2023) Read the article → Purely single-bonded spiral nitrogen chains stabilized by trivalent lanthanum ions  Chi Ding,Jianan Yuan,Yu Han,Zhongwei Zhang,Qiuhan Jia,Junjie Wang,Jian Sun J. Chem. Phys. 159, 184703 (2023) Read the article → Machine learning predicted emission of water-stable CdTe quantum dots  André Felipe Vale Fonseca,Cintia Ellen Giarola,Thais Adriany de Souza Carvalho,Fernanda Sumika Hojo de Souza,Marco Antônio Schiavon J. Chem. Phys. 159, 184705 (2023) Read the article → Osmotic swelling behavior of surface-charged ionic microgels  Mohammed O. Alziyadi,Alan R. Denton J. Chem. Phys. 159, 184901 (2023) Read the article → a-C/GeTe superlattices: Effect of interfacial impedance adaptation modeling on the thermal properties  Paul Desmarchelier,Valentina M. Giordano,Jean-Yves Raty,Konstantinos Termentzidis J. Appl. Phys. 134, 185105 (2023) Read the article → Grain size dependence of grain rotation under high pressure and high temperature  Qian Liu,Zhengwei Xiong,Xiaoru Liu,Leiming Fang,Chao Lv,Jia Yang,Yi Liu,Youjun Zhang,Wenkun Zhu,Jun Li,Yuying Yu,Zhipeng Gao J. Appl. Phys. 134, 185903 (2023) Read the article → Erratum: "Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes" [J. Chem. Phys. 156(11), 114107 (2022)]  Soichiro Nishio,Yuki Kurashige J. Chem. Phys. 159, 189901 (2023) Read the article → Spectral (in)dependence of nonequilibrium charge carriers lifetime and density of states distribution in the vicinity of the band gap edge in F8BT polymer  Shamil R. Saitov,Daniil N. Litvinenko,Alexey E. Aleksandrov,Oleg V. Snigirev,Alexey R. Tameev,Alexander M. Smirnov,Vladimir N. Mantsevich Appl. Phys. Lett. 123, 191108 (2023) Read the article → Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals  Hao Zhou,Shuxiang Zhou,Zilong Hua,Kaustubh Bawane,Tianli Feng Appl. Phys. Lett. 123, 192201 (2023) Read the article → A neuroevolution potential for predicting the thermal conductivity of α, β, and ε-Ga2O3  Zhanpeng Sun,Zijun Qi,Kang Liang,Xiang Sun,Zhaofu Zhang,Lijie Li,Qijun Wang,Guoqing Zhang,Gai Wu,Wei Shen Appl. Phys. Lett. 123, 192202 (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. 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