Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2023 Quantum Chemistry MY SETTINGS > Dilute polymer solutions under shear flow: Comprehensive qualitative analysis using a bead-spring chain model with a FENE-Fraenkel spring    I. Pincus, A. Rodger, and J. Ravi Prakash Journal of Rheology 67, 373 (2023) Read the article → General expression for the probability distribution function of electric field in a spatially inhomogeneous non-neutral plasma  S. Ya. Bronin, E. V. Vikhrov, B. B. Zelener, and B. V. Zelener Physics of Plasmas 30, 010702 (2023) Read the article → Machine learning of double-valued nonadiabatic coupling vectors around conical intersections    Jeremy O. Richardson J. Chem. Phys. 158, 011102 (2023) Read the article → Enhancement of skyrmion density via interface engineering    Sabpreet Bhatti, H. K. Tan, M. I. Sim, V. L. Zhang, M. Sall, Z. X. Xing, R. Juge, R. Mahendiran, A. Soumyanarayanan, S. T. Lim, D. Ravelosona, and S. N. Piramanayagam APL Materials 11, 011103 (2023) Read the article → Data-driven many-body potentials from density functional theory for aqueous phase chemistry    Etienne Palos, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani Chem. Phys. Rev. 4, 011301 (2023) Read the article → Thermal-fluctuation effects on small-scale statistics in turbulent gas flow  R. M. McMullen, J. R. Torczynski, and M. A. Gallis Physics of Fluids 35, 011705 (2023) Read the article → Relativistic equation of state using a screened-hydrogenic model  Gérald Faussurier Physics of Plasmas 30, 012703 (2023) Read the article → Double resonance induced by group coupling with quenched disorder  Cong Liu, Zhi-Xi Wu, Chong-Yang Wang, Han-Xin Yang, and Jian-Yue Guan Chaos 33, 013114 (2023) Read the article → An experimental investigation on the vortex-induced vibration mode transition and response interaction of a fixed–hinged catenary flexible riser  Hongjun Zhu, Wenli Liu, Yue Gao, Chunning Ji, Hong Liu, and Tongming Zhou Physics of Fluids 35, 014106 (2023) Read the article → Classical nucleation theory and molecular dynamics simulation: Cavitation  K. R. Protsenko, and V. G. Baidakov Physics of Fluids 35, 014111 (2023) Read the article → Elastic and glancing-angle rate coefficients for heating of ultracold Li and Rb atoms by collisions with room-temperature noble gases, H2, and N2  Jacek Kłos, and Eite Tiesinga J. Chem. Phys. 158, 014308 (2023) Read the article → Abnormal thermal conduction and stochastic resonance phenomenon in a finite lattice system    Yiran Li, Jiaquan Wu, Fei Ye, and Xinyu Zhang AIP Advances 13, 015008 (2023) Read the article → Comparative studies of interatomic potentials for modeling point defects in wurtzite GaN    Huaping Lei, Jun Chen, and Pierre Ruterana AIP Advances 13, 015015 (2023) Read the article → Structural, electronic, magnetic, and optical investigations of sodium chalcogenides: First-principles calculations    Raed T. Jaradat, Mohammed S. Abu-Jafar, Mahmoud Farout, Said M. Azar, Rabah Khenata, and Ahmad A. Mousa AIP Advances 13, 015110 (2023) Read the article → Structures and properties of nano-XNH2 (X = C, Si, Ge, and Sn)    Shengqian Ma, Jingfang Tan, and Xiaomei Wu AIP Advances 13, 015113 (2023) Read the article → The tidal prism as a dynamic response of a nonlinear harmonic system    M. Petti, S. Pascolo, S. Bosa, and N. Busetto Physics of Fluids 35, 017124 (2023) Read the article → All-epitaxial resonant cavity enhanced long-wave infrared detectors for focal plane arrays  P. Petluru, A. J. Muhowski, A. Kamboj, N. C. Mansfield, M. Bergthold, E. A. Shaner, J. F. Klem, and D. Wasserman Appl. Phys. Lett. 122, 021101 (2023) Read the article → An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators  Simone Bonfrate, Nicolas Ferré, and Miquel Huix-Rotllant J. Chem. Phys. 158, 021101 (2023) Read the article → Single-pixel color imaging based on a high-performance MAPbI3 perovskite photodetector  Yujin Liu, and Zhong Ji Appl. Phys. Lett. 122, 021103 (2023) Read the article → Magnetism and unconventional topology in LaCoO3/SrIrO3 heterostructure  Samir Rom, Santu Baidya, Subhro Bhattacharjee, and Tanusri Saha-Dasgupta Appl. Phys. Lett. 122, 021602 (2023) Read the article → Tunable anomalous valley Hall effect and magnetic phase transition in MHfN2Cl2 (M = V, Cr) bimetallic nitrogen halide monolayers  R. J. Sun, R. Liu, J. J. Lu, X. W. Zhao, G. C. Hu, J. F. Ren, and X. B. Yuan Appl. Phys. Lett. 122, 022404 (2023) Read the article → Ideal quadratic fermionic point state with multiple band degeneracy  Tie Yang, Wenlong Lü, Xingwen Tan, Zeying Zhang, Gang Zhang, and Zhimin Wu Appl. Phys. Lett. 122, 023101 (2023) Read the article → 3D-strain-induced multiple semiconductor–metallic phase transition in monolayer SrTiO3  Yang Sun, Chao Yang, and Jinzhang Peng Appl. Phys. Lett. 122, 023102 (2023) Read the article → Two-dimensional van der Waals ferromagnetic thin film CrTe2 with high Curie temperature and metallic conductivity  Huan Zheng, Can Huang, Fanrong Lin, Jiyu Fan, Hao Liu, Lei Zhang, Chunlan Ma, Caixia Wang, Yan Zhu, and Hao Yang Appl. Phys. Lett. 122, 023103 (2023) Read the article → Modulating the electronic structure of nickel sulfide via defect engineering for efficient bifunctional overall water splitting  Fengting Luo, Ya Liu, Xi Jiang, Jing Fan, and Shijian Chen Appl. Phys. Lett. 122, 023902 (2023) Read the article → Exchange bias model including setting process: Investigation of antiferromagnetic alignment fraction due to thermal activation  R. Khamtawi, W. Daeng-am, P. Chureemart, R. W. Chantrell, and J. Chureemart Journal of Applied Physics 133, 023903 (2023) Read the article → Magnetic force microscopy study of induced magnetism in graphene nanoribbons influenced by magnetic nanoparticles  Bishakha Ray, Saurabh Parmar, Ashutosh Abhyankar, and Suwarna Datar Journal of Applied Physics 133, 023906 (2023) Read the article → Domain wall chirality reversal by interfacial engineering in Pt/Co/Pt based perpendicularly magnetized systems  Saikat Maji, Ankan Mukhopadhyay, Soubhik Kayal, and P. S. Anil Kumar Journal of Applied Physics 133, 023907 (2023) Read the article → Predicting molecule size distribution in hydrocarbon pyrolysis using random graph theory  Vincent Dufour-Décieux, Christopher Moakler, Evan J. Reed, and Maria Cameron J. Chem. Phys. 158, 024101 (2023) Read the article → Development of accurate potentials for the physisorption of water on graphene  Jelle Vekeman, Inmaculada García Cuesta, Noelia Faginas-Lago, José Sánchez-Marín, and Alfredo M. J. Sánchez de Merás J. Chem. Phys. 158, 024104 (2023) Read the article → An efficient protocol for excited states of large biochromophores    Oliver Feighan, Frederick R. Manby, and Susannah Bourne-Worster J. Chem. Phys. 158, 024107 (2023) Read the article → Efficient implementation of time-dependent auxiliary density functional theory  Luis I. Hernández-Segura, and Andreas M. Köster J. Chem. Phys. 158, 024108 (2023) Read the article → Analytic gradients for local density fitting Hartree–Fock and Kohn–Sham methods  József Csóka, and Mihály Kállay J. Chem. Phys. 158, 024110 (2023) Read the article → Structure optimization with stochastic density functional theory  Ming Chen, Roi Baer, and Eran Rabani J. Chem. Phys. 158, 024111 (2023) Read the article → A spur to molecular geometry optimization: Gradient-enhanced universal kriging with on-the-fly adaptive ab initio prior mean functions in curvilinear coordinates  Chong Teng, Daniel Huang, and Junwei Lucas Bao J. Chem. Phys. 158, 024112 (2023) Read the article → Enhanced path sampling using subtrajectory Monte Carlo moves  Daniel T. Zhang, Enrico Riccardi, and Titus S. van Erp J. Chem. Phys. 158, 024113 (2023) Read the article → A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hopping  Yanze Wu, and Joseph E. Subotnik J. Chem. Phys. 158, 024115 (2023) Read the article → Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps  Kevin Curtis, Olajumoke Adeyiga, Olabisi Suleiman, and Samuel O. Odoh J. Chem. Phys. 158, 024116 (2023) Read the article → Machine learning accelerated search of the strongest graphene/h-BN interface with designed fracture properties  Li-Kai Wan, Yi-Xuan Xue, Jin-Wu Jiang, and Harold S. Park Journal of Applied Physics 133, 024302 (2023) Read the article → Spectroscopy and photochemistry of ClSSO  Juliette E. Lipson, Tarek Trabelsi, and Joseph S. Francisco J. Chem. Phys. 158, 024302 (2023) Read the article → Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O2  Kirk A. Larsen, Roger Y. Bello, Robert R. Lucchese, C. William McCurdy, Daniel S. Slaughter, and Thorsten Weber J. Chem. Phys. 158, 024303 (2023) Read the article → Environmental considerations in ab initio calculations of electronic states of PtCl4−2 complexes  Amanda Treviño, and Walter C. Ermler J. Chem. Phys. 158, 024304 (2023) Read the article → Laser-based spectroscopy of FeD: Excitations to the g 6Φ electronic state  R. A. R. Harvey, D. W. Tokaryk, and A. G. Adam J. Chem. Phys. 158, 024305 (2023) Read the article → Temperature sensing with RF-dressed states of nitrogen-vacancy centers in diamond  Hibiki Tabuchi, Yuichiro Matsuzaki, Noboru Furuya, Yuta Nakano, Hideyuki Watanabe, Norio Tokuda, Norikazu Mizuochi, and Junko Ishi-Hayase Journal of Applied Physics 133, 024401 (2023) Read the article → Carbon K-edge x-ray absorption spectra of liquid alcohols from quantum chemical calculations of liquid structures obtained by molecular dynamics simulations  Masanari Nagasaka J. Chem. Phys. 158, 024501 (2023) Read the article → Entropy scaling of viscosity for molecular models of molten salts    Jeffrey M. Young, Ian H. Bell, and Allan H. Harvey J. Chem. Phys. 158, 024502 (2023) Read the article → CO2 capture using dicationic ionic liquids (DILs): Molecular dynamics and DFT-IR studies on the role of cations  Mehrangiz Torkzadeh, and Majid Moosavi J. Chem. Phys. 158, 024503 (2023) Read the article → An examination of phonon–inelastic molecule–metal scattering using reduced density matrix and stochastic wave packet methods    Bret Jackson J. Chem. Phys. 158, 024701 (2023) Read the article → A coarse-grain reactive model of RDX: Molecular resolution at the μm scale  Brian H. Lee, Michael N. Sakano, James P. Larentzos, John K. Brennan, and Alejandro Strachan J. Chem. Phys. 158, 024702 (2023) Read the article → Strain dependence of the thermoelectric properties of perovskite MgSiO3: A first principles study  Manjeet Godara, and Nirat Ray Journal of Applied Physics 133, 025101 (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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