Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2023 Quantum Chemistry MY SETTINGS > An intended study of half-metallic characteristics of Co2ScN full-Heusler compound  Navdeep Kaur,Vipul Srivastava,Sajad A. Dar,Xiaotian Wang AIP Conf. Proc. 2800, 020011 (2023) Read the article → Computational toxicity analysis of industrial dyes and inhibitory effect of wheat bran associated enzymes  Amit Joshi,Sugunakar Vuree,Truc Ly Nguyen,Vikas Kaushik AIP Conf. Proc. 2800, 020018 (2023) Read the article → Study of vibrational, hirshfeld surface, and DFT analysis on charge-transfer complex between pyrazinamide (PZA) and p-aminobenzoic acid (PABA)  Mohd Raish,Mohammad Jane Alam,Shabbir Ahmad AIP Conf. Proc. 2800, 020021 (2023) Read the article → First-principle studies of structural, optical and thermophysical properties of TiNiSn  Atul Gour,Suman Yadav,Rahul Rathore,Sadhna Singh,B. S. Arya AIP Conf. Proc. 2800, 020055 (2023) Read the article → Investigation on structural stability and electronic properties of RuN  Sakshi Tiwari,Pushplata Shukla,Sadhna Singh AIP Conf. Proc. 2800, 020068 (2023) Read the article → Thermoelectric response of CsGeCl3 perovskite halide compound: A potential material for device application  Harsha Pawar,Nikita Acharya,Mani Shugani,Mahendra Aynyas,Sankar P. Sanyal AIP Conf. Proc. 2800, 020085 (2023) Read the article → Recent developments in materials discovery and innovation: An exploration of mechanical, thermal, and tribological properties using molecular dynamics simulation  Manish Dhawan,Raj Chawla,Sumit Sharma AIP Conf. Proc. 2800, 020086 (2023) Read the article → First-principles insight onto structural, elastic and thermodynamical properties of quaternary CoFeTiSn Heusler alloy  Gitanjali Pagare,Shubha Dubey,N. K. Gaur AIP Conf. Proc. 2800, 020095 (2023) Read the article → First principle prediction of structural and electronic properties of CsIO3  Rajaram Ravte,S. N. Tripathi,Madhu Sarwan,Sadhna Singh AIP Conf. Proc. 2800, 020097 (2023) Read the article → Structural and electronic properties of TcSi in B20 structure  Madhu Sarwan,Faisal Shareef Modakkali,Sadhna Singh AIP Conf. Proc. 2800, 020105 (2023) Read the article → Measure the viscosity of carbon nanotube/water nanofluids through MD simulations under fixed temperature  Isha Srivastava,S. Lohith Reddy,Ankit Kotia AIP Conf. Proc. 2800, 020119 (2023) Read the article → Specific heat of CuZn intermetallic compounds: A first principles study  Nitika,Vipul Srivastava AIP Conf. Proc. 2800, 020153 (2023) Read the article → Mechanical properties of single-walled carbon nanotubes with vacancy defects: A computational approach  Manish Dhawan,Raj Chawla,Sumit Sharma AIP Conf. Proc. 2800, 020167 (2023) Read the article → Effect of temperature on conductance studies of 1,4-dimethyl-4H-1,2,4-triazolium iodide in binary aqueous solutions of benzylamine and benzamide  Nidhi,Harpreet Kaur,Ramesh Chand Thakur,Ashish Kumar AIP Conf. Proc. 2800, 020229 (2023) Read the article → Effect of Zn doped on electronic and optical properties of HfO2: A DFT study  Ramesh Sharma,Jisha Annie Abraham,Sajad Ahmad Dar,Vipul Srivastava AIP Conf. Proc. 2800, 020304 (2023) Read the article → DFT calculations on heat capacity and Debye temperature of Cs2GeF6 perovskite under high temperature and pressure  Preeti Kumari,C. Ashwathkumaran,Vipul Srivastava AIP Conf. Proc. 2800, 020315 (2023) Read the article → Protein engineering of antibody fragments for pharmaceutical production  Atsushi Kuwahara,Kazunori Ikebukuro,Ryutaro Asano Appl. Phys. Rev. 10, 031311 (2023) Read the article → Phononic Weyl pair, phononic Weyl complex, phononic real Chern insulator state, and phononic corner modes in 2D Kekulé-order graphene  Jianghua Li,Ying Liu,Jingbo Bai,Chengwu Xie,Hongkuan Yuan,Zhenxiang Cheng,Wenhong Wang,Xiaotian Wang,Gang Zhang Appl. Phys. Rev. 10, 031416 (2023) Read the article → A fresh class of superconducting and hard pentaborides    Hui Xie,Hong Wang,Fang Qin,Wei Han,Suxin Wang,Youchun Wang,Fubo Tian,Defang Duan Matter Radiat. Extremes 8, 058404 (2023) Read the article → Construct exchange-correlation functional via machine learning  Jiang Wu,Sai-Mang Pun,Xiao Zheng,GuanHua Chen J. Chem. Phys. 159, 090901 (2023) Read the article → Understanding epitaxy of graphene: From experimental observation to density functional theory and machine learning  Ming-Sheng Zheng,Shaojie Zhou,Xinmo Wang,Lei Gao J. Appl. Phys. 134, 090901 (2023) Read the article → Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit  Ingrid D. Barcelos,Raphaela de Oliveira,Gabriel R. Schleder,Matheus J. S. Matos,Raphael Longuinhos,Jenaina Ribeiro-Soares,Ana Paula M. Barboza,Mariana C. Prado,Elisângela S. Pinto,Yara Galvão Gobato,Hélio Chacham,Bernardo R. A. Neves,Alisson R. Cadore J. Appl. Phys. 134, 090902 (2023) Read the article → Molecular dynamics simulations of electrochemical interfaces  Liang Zeng,Jiaxing Peng,Jinkai Zhang,Xi Tan,Xiangyu Ji,Shiqi Li,Guang Feng J. Chem. Phys. 159, 091001 (2023) Read the article → Enhancing ion transport in nanofluidic systems through counter-charged nanochannels  Le Zhou,Dachuang Shi,Shiji Lin,Yanguang Zhou,Zhigang Li Physics of Fluids 35, 092001 (2023) Read the article → Steady-state interfacial gravity waves with one-dimensional class-IV triad resonance  Jiyang Li (李季阳),李季阳,Huilin Su (苏慧琳),苏慧琳,Zeng Liu (刘曾),刘曾,Xinchen He (何欣晨),何欣晨 Physics of Fluids 35, 092104 (2023) Read the article → Diffusion–convection model of runaway electrons due to large magnetohydrodynamic perturbations in post-thermal quench plasmas  Yueqiang Liu,K. Aleynikova,E. M. Hollmann,C. Paz-Soldan,P. Aleynikov,R. Khayrutdinov,V. Lukash Phys. Plasmas 30, 092506 (2023) Read the article → Recurrence recovery in heterogeneous Fermi–Pasta–Ulam–Tsingou systems  Zidu Li,Mason A. Porter,Bhaskar Choubey Chaos 33, 093108 (2023) Read the article → Superelastic-like nonlinear deformation hidden in ferroelectric ceramics  Susumu Minami,Tomohiro Nakayama,Takahiro Shimada J. Appl. Phys. 134, 094102 (2023) Read the article → Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes  Grégoire François,Celestino Angeli,Gian Luigi Bendazzoli,Véronique Brumas,Stefano Evangelisti,J. Arjan Berger J. Chem. Phys. 159, 094106 (2023) Read the article → DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions  Z. Schätzle,P. B. Szabó,M. Mezera,J. Hermann,F. Noé J. Chem. Phys. 159, 094108 (2023) Read the article → Continuous constant potential model for describing the potential-dependent energetics of CO2RR on single atom catalysts  Xin-Mao Lv,Hong-Yan Zhao,Yang-Gang Wang J. Chem. Phys. 159, 094109 (2023) Read the article → The significance of fluctuating charges for molecular polarizability and dispersion coefficients  YingXing Cheng,Toon Verstraelen J. Chem. Phys. 159, 094111 (2023) Read the article → Interatomic and intermolecular Coulombic decay rates from equation-of-motion coupled-cluster theory with complex basis functions  Valentina Parravicini,Thomas-C. Jagau J. Chem. Phys. 159, 094112 (2023) Read the article → A multi-state mapping approach to surface hopping    Johan E. Runeson,David E. Manolopoulos J. Chem. Phys. 159, 094115 (2023) Read the article → Self-interaction and transport of solvated electrons in molten salts  Paolo Pegolo,Stefano Baroni,Federico Grasselli J. Chem. Phys. 159, 094116 (2023) Read the article → Efficiency of charge transfer in changing the dissociation dynamics of OD+ transients formed after the photo-fragmentation of D2O  W. Iskandar,T. N. Rescigno,A. E. Orel,T. Severt,K. A. Larsen,Z. L. Streeter,B. Jochim,B. Griffin,D. Call,V. Davis,C. W. McCurdy,R. R. Lucchese,J. B. Williams,I. Ben-Itzhak,D. S. Slaughter,Th. Weber J. Chem. Phys. 159, 094301 (2023) Read the article → Regular reaction dynamics in analytical form in the vicinity of symmetrical transition states. Central barrier crossings in SN2 reactions  J. C. Lorquet J. Chem. Phys. 159, 094302 (2023) Read the article → Structural transformations in Cu, Ag, and Au metal nanoclusters  Manoj Settem,Cesare Roncaglia,Riccardo Ferrando,Alberto Giacomello J. Chem. Phys. 159, 094303 (2023) Read the article → Entropic stress of grafted polymer chains in shear flow    Jan Mees,Thomas C. O'Connor,Lars Pastewka J. Chem. Phys. 159, 094902 (2023) Read the article → Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures    Madhusmita Tripathy,Viktor Klippenstein,Nico F. A. van der Vegt J. Chem. Phys. 159, 094904 (2023) Read the article → Fabrication and characterization of heavily doped n-type GaAs for mid-infrared plasmonics  Juanmei Duan,Maciej O. Liedke,Wojciech Dawidowski,Rang Li,Maik Butterling,Eric Hirschmann,Andreas Wagner,Mao Wang,Lawrence Boyu Young,Yen-Hsun Glen Lin,Minghwei Hong,Manfred Helm,Shengqiang Zhou,Slawomir Prucnal J. Appl. Phys. 134, 095102 (2023) Read the article → Can a deep-learning model make fast predictions of vacancy formation in diverse materials?    Kamal Choudhary,Bobby G. Sumpter AIP Advances 13, 095109 (2023) Read the article → Thermocapillary convection in a laser-heated Ni melt pool: A molecular dynamics study  O. Politano,F. Baras J. Appl. Phys. 134, 095301 (2023) Read the article → Experiment and simulation of electron density distribution in discharge plasma at hypersonic speed    Xin Liu,Jia Zhang,Cheng Luo,Mengjia Dang,Mengjiao Lin,Pengfei Zhang AIP Advances 13, 095307 (2023) Read the article → Photosynthetic light harvesting and energy conversion  Graham R. Fleming,Jun Minagawa,Thomas Renger,Gabriela S. Schlau-Cohen J. Chem. Phys. 159, 100401 (2023) Read the article → In-sensor reservoir computing based on optoelectronic synaptic devices  Zhi-Long Chen,Yang Xiao,Wen-Yuan Huang,Yan-Ping Jiang,Qiu-Xiang Liu,Xin-Gui Tang Appl. Phys. Lett. 123, 100501 (2023) Read the article → Dynamic control of light scattering in a single particle enabled by time modulation  Mohammad Mojtaba Sadafi,Achiles Fontana da Mota,Hossein Mosallaei Appl. Phys. Lett. 123, 101702 (2023) Read the article → Low lattice thermal conductivity of two-dimensional monolayers of BxN (x = 2, 3, and 5) induced by complex bonding networks: A comparative study with h-BN  Zhunyun Tang,Xiaoxia Wang,Jin Li,Chaoyu He,Mingxing Chen,Xinghua Li,Chao Tang,Tao Ouyang Appl. Phys. Lett. 123, 102201 (2023) Read the article → CoFeSn, a possible contender for spintronics: A first-principles study  Rakshanda Dhawan,Vikrant Chaudhary,Chandan Kumar Vishwakarma,Mohd Zeeshan,Tashi Nautiyal,Jeroen van den Brink,Hem C. Kandpal Appl. Phys. Lett. 123, 102401 (2023) Read the article → Interface charge engineering on an in situ SiNx/AlGaN/GaN platform for normally off GaN MIS-HEMTs with improved breakdown performance  JiaQi He,KangYao Wen,PeiRan Wang,MingHao He,FangZhou Du,Yang Jiang,ChuYing Tang,Nick Tao,Qing Wang,Gang Li,HongYu Yu Appl. Phys. Lett. 123, 103502 (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. Please do not reply to this email, this email address is not monitored. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.