Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2023 Quantum Chemistry MY SETTINGS > Synthesis, characterization and biological evaluation of 3-isopropyl-2,6-diphenylpiperidin-4-oxime complexes  A. Akila,A. Revathi,S. Ponnuswamy,D. Sudha AIP Conf. Proc. 2901, 020010 (2023) Read the article → Ball milling synthesis of CuO pure and V2O5 doped nanoparticles for structrual and photocatalyic studies  Gurdev Preet Singh,Jasvir Singh,Ravkiran Kaur,Bharti,Ravi Chand Singh,Kanwarjit Singh AIP Conf. Proc. 2901, 040003 (2023) Read the article → Tunable electronic structure and optical characteristics of two - Dimensional black P/CrI3 vDw heterostructure  Puja Kumari,Soumya Jyoti Ray AIP Conf. Proc. 2901, 040013 (2023) Read the article → Spin-drag relaxation rate in a quasi-one-dimensional electron gas  Vishal Verma,Devi Puttar,Preeti Rani,Vinayak Garg AIP Conf. Proc. 2901, 040017 (2023) Read the article → Plasmon-phonon coupled modes in a semiconductor electron quantum wire at finite temperature  Devi Puttar,Vishal Verma,Preeti Rani,Vinayak Garg AIP Conf. Proc. 2901, 040021 (2023) Read the article → Spectroscopic signature and molecular simulation analysis on the structure of torsemide  B. Latha,S. Gunasekaran,G. R. Ramkumaar,S. Srinivasan AIP Conf. Proc. 2901, 040029 (2023) Read the article → Effect of annealing on the properties of pristine and Zn2+ and Sm3+ codoped HfO2 films  Sabhya,Akshayakumar Kompa,M. S. Murari,K. Mohan Rao AIP Conf. Proc. 2901, 040035 (2023) Read the article → Studies on molecular structure, UV visible, NMR and HOMO-LUMO of indole derivative using DFT calculation  Sulochana Devar,Vijayalaxmi Gangadharmath,N. G. Yernale,B. S. Mathada,Omnath Patil,P. K. Ingalagondi,S. M. Hanagodimath AIP Conf. Proc. 2901, 040038 (2023) Read the article → Disentangling stress and strain effects in ferroelectric HfO2  Tingfeng Song,Veniero Lenzi,José P. B. Silva,Luís Marques,Ignasi Fina,Florencio Sánchez Appl. Phys. Rev. 10, 041415 (2023) Read the article → Discovering a Wigner-like crystal and soft x-ray correlated plasmons and their couplings in a transition metal dichalcogenide  T. J. Whitcher,C. Diao,A. D. Fauzi,J. W. Kwan,X. Chi,M. A. Naradipa,N. D. Loh,M. B. H. Breese,A. Rusydi Appl. Phys. Rev. 10, 041416 (2023) Read the article → Reaction of the formation of chitosan nanoascorbate Bombyx mori and computer simulation of its structure  Kudrat Pirniyazov,Ilnar Nurgaliev,Sayyora Rashidova AIP Conf. Proc. 2931, 060002 (2023) Read the article → Theoretical study of time-resolved photoelectron circular dichroism in the photodissociation of a chiral molecule    Marit R. Fiechter,Vít Svoboda,Hans Jakob Wörner Struct. Dyn. 10, 064103 (2023) Read the article → Few-femtosecond electronic and structural rearrangements of driven by the Jahn–Teller effect    Kristina S. Zinchenko,Fernando Ardana-Lamas,Valentina Utrio Lanfaloni,Nicholas Monahan,Issaka Seidu,Michael S. Schuurman,Simon P. Neville,Hans Jakob Wörner Struct. Dyn. 10, 064303 (2023) Read the article → Molecular dynamics study of polymeric drug systems  Akansha Kore,Neelaambhigai Mayilswamy,Balasubramanian Kandasubramanian AIP Conf. Proc. 2901, 100032 (2023) Read the article → Electric-field-induced ion evaporation from the ionic liquid–vacuum interface  Xianzan Tao,Xikai Jiang Physics of Fluids 35, 122009 (2023) Read the article → Electron scattering on finite-temperature quantum screened potential  C. Chen,G. P. Zhao,Z. B. Chen,Y. Y. Qi,L. Liu,Y. Wu,J. G. Wang Phys. Plasmas 30, 123503 (2023) Read the article → Spin–orbit coupling enhanced electron–phonon superconductivity in infinite-layer BaBiO2    Yaning Cui,Heng Gao,Yongchang Li,Shaowen Xu,Haotian Wang,Wei Ren AIP Advances 13, 125012 (2023) Read the article → First-principles study of electronic properties of Zn and La doped and co-doped anatase TiO2    Vivek Christhunathan,Pau Farràs,Mingming Tong AIP Advances 13, 125013 (2023) Read the article → First principles study of two-dimensional high-temperature antiferromagnetic semiconductor MoICl2 under strain effect    Xinqi Lan,Yan Gao,Yanfeng Ge,Wenhui Wan,Yong Liu AIP Advances 13, 125014 (2023) Read the article → Characteristics of interacting carbon-antisite-vacancies in 4H silicon carbide    Qingsong Liu,Jun Deng,Yong Sun,Zhengjia Wang,Shuwei Song AIP Advances 13, 125117 (2023) Read the article → New assignments of Raman spectra of tetrahedra and the effects of electronegativity. II. Silicate glasses    G. Michael Bancroft,Philip A. W. Dean,Grant S. Henderson,H. Wayne Nesbitt AIP Advances 13, 125216 (2023) Read the article → Molecular structural dynamics in water–ethanol mixtures: Spectroscopy with polarized neutrons simultaneously accessing collective and self-diffusion  Riccardo Morbidini,Robert M. Edkins,Mark Devonport,Gøran Nilsen,Tilo Seydel,Katharina Edkins J. Chem. Phys. 159, 221103 (2023) Read the article → Magneto-optical tunability of impedance through electronic structure modification in ZnO–rGO/LSMO/ITO spintronic devices  Debajit Deb,P. Dey J. Appl. Phys. 134, 223901 (2023) Read the article → Can a coarse-grained water model capture the key physical features of the hydrophobic effect?  Kuntal Ghosh,Timothy D. Loose,Gregory A. Voth J. Chem. Phys. 159, 224105 (2023) Read the article → Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications  Abdelazim M. A. Abdelgawwad,Daniel Roca-Sanjuán,Antonio Francés-Monerris J. Chem. Phys. 159, 224106 (2023) Read the article → Multidimensional uniform semiclassical instanton thermal rate theory    Eli Pollak J. Chem. Phys. 159, 224107 (2023) Read the article → Strong electron correlation from partition density functional theory  Yi Shi,Yuming Shi,Adam Wasserman J. Chem. Phys. 159, 224108 (2023) Read the article → Δ-based composite models for calculating x-ray absorption and emission energies  Abdulrahman Y. Zamani,Hrant P. Hratchian J. Chem. Phys. 159, 224109 (2023) Read the article → Self-interaction correction schemes for non-collinear spin-density-functional theory    Nicolas Tancogne-Dejean,Martin Lüders,Carsten A. Ullrich J. Chem. Phys. 159, 224110 (2023) Read the article → Bound and autoionizing potential energy curves in the CH molecule  Dávid Hvizdoš,Joshua Forer,Viatcheslav Kokoouline,Chris H. Greene J. Chem. Phys. 159, 224111 (2023) Read the article → Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels  Aaron D. Kaplan,Adrienn Ruzsinszky J. Chem. Phys. 159, 224112 (2023) Read the article → Contracted description of driven degenerate multilevel quantum systems  Xiangyu Xu,Kewei Sun,Maxim F. Gelin,Yang Zhao J. Chem. Phys. 159, 224113 (2023) Read the article → Analytic expressions for correlations in coarse-grained simple fluids  Siwei Luo,Mark Thachuk J. Chem. Phys. 159, 224114 (2023) Read the article → Hilbert space multireference coupled cluster tailored by matrix product states  Ondřej Demel,Jan Brandejs,Jakub Lang,Jiří Brabec,Libor Veis,Örs Legeza,Jiří Pittner J. Chem. Phys. 159, 224115 (2023) Read the article → Optical spectrum of n-type and p-type monolayer MoS2 in the presence of proximity-induced interactions  J. Liu,W. Xu,Y. M. Xiao,L. Ding,H. W. Li,F. M. Peeters J. Appl. Phys. 134, 224301 (2023) Read the article → Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles  Zhiru Huang,Zhifan Wang,Xiaojun Zhou,Fan Wang J. Chem. Phys. 159, 224302 (2023) Read the article → A global 2A″ state potential energy surface for the Al (2P) + O2 () → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3  Jun Chen,Fengyan Wang,Xin Xu J. Chem. Phys. 159, 224303 (2023) Read the article → Higher-order anharmonicity and strain impact on the lattice thermal conductivity of monolayer InTe  Hua Peng,Liyan Jin,Xiaoxue Li,Huiying Yang,Gang Chen J. Appl. Phys. 134, 224304 (2023) Read the article → A consistent comparison of lattice thermal conductivities and phonon properties of single layer and bilayer graphene systems  Kunwar Abhikeern,Amit Singh J. Appl. Phys. 134, 224305 (2023) Read the article → 2H and 13C nuclear spin relaxation unravels dynamic heterogeneities in deep eutectic solvents of ethylene glycol, glycerol, or urea with choline chloride  Yannik Hinz,Roland Böhmer J. Chem. Phys. 159, 224502 (2023) Read the article → Hydrogen-bond network in an equimolar acetic acid–water mixture as studied by neutron scattering and density functional theory  Sahbi Trabelsi,Mouadh Tlili,Férid Hammami,Salah Nasr,Marie-Claire Bellissent-Funel,Jacques Darpentigny J. Chem. Phys. 159, 224503 (2023) Read the article → Harmonic models and molecular dynamics simulations of isomorph behavior of Lennard-Jones fluids: Excess entropy and high temperature limiting behavior    D. M. Heyes,D. Dini,S. Pieprzyk,A. C. Brańka J. Chem. Phys. 159, 224504 (2023) Read the article → Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogen  Jingyi L. Chen,Jesse L. Prelesnik,Buyun Liang,Yangzesheng Sun,Mrugank Bhatt,Christopher Knight,Krishnan Mahesh,J. Ilja Siepmann J. Chem. Phys. 159, 224505 (2023) Read the article → Spatially modulated interface states in a two-dimensional potential: Single-layer RbI on Ag(111)  Benjamin W. McDowell,Jon M. Mills,Motoaki Honda,George V. Nazin J. Chem. Phys. 159, 224705 (2023) Read the article → Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation  Jesús Algaba,Miguel J. Torrejón,Felipe J. Blas J. Chem. Phys. 159, 224707 (2023) Read the article → Assessing the dynamics of CO adsorption on Cu(110) using the vdW-DF2 functional and artificial neural networks  Federico J. Gonzalez,Giulia N. Seminara,Miranda I. López,Juan M. Lombardi,Maximiliano Ramos,Carmen A. Tachino,Alejandra E. Martínez,H. Fabio Busnengo J. Chem. Phys. 159, 224709 (2023) Read the article → Shear banding in monodisperse polymer melt  Fan Peng,Renkuan Cao,Cui Nie,Tingyu Xu,Liangbin Li J. Chem. Phys. 159, 224902 (2023) Read the article → Recombination statistics of nonionic surfactant micelles at equilibrium  Yusuke Koide J. Chem. Phys. 159, 224906 (2023) Read the article → End-to-end material thermal conductivity prediction through machine learning  Yagyank Srivastava,Ankit Jain J. Appl. Phys. 134, 225101 (2023) Read the article → Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy  Madeline Harper,Uma Nudurupati,Riley J. Workman,Taras I. Lakoba,Nicholas Perez,Delaney Nelson,Yangguang Ou,David Punihaole J. Chem. Phys. 159, 225101 (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 AIP Publishing. 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