Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2024 Quantum Chemistry MY SETTINGS > Orbital ordering and ultrafast carrier dynamics anisotropies in orientation-engineered orthorhombic YMnO3 films    My Ngoc Duong,Yu-Xun Chen,Wen-Yen Tzeng,Tahta Amrillah,Song Yang,Cheng-En Liu,Dimitre Z. Dimitrov,Shu-Chih Haw,Chia-Hung Hsu,Jin-Ming Chen,Jiunn-Yuan Lin,Kaung-Hsiung Wu,Chih-Wei Luo,Chien-Te Chen,Chang-Yang Kuo,Jenh-Yih Juang APL Mater. 12, 021117 (2024) Read the article → Water jumps over a nanogap between two disjoint carbon nanotubes assisted by terahertz electric field  Yue Wu (吴越),吴越,Zi Wang (王梓),王梓,Shuang Li (李爽),李爽,Jiaye Su (苏加叶),苏加叶 Physics of Fluids 36, 022006 (2024) Read the article → Spinel LiGa5O8 prospects as ultra-wideband-gap semiconductor: Band structure, optical properties, and doping  Walter R. L. Lambrecht J. Vac. Sci. Technol. A 42, 022705 (2024) Read the article → An examination of the performance of molecular dynamics force fields: Silicon and silicon dioxide reactive ion etching  Seungbo Shim,Joseph R. Vella,Jack S. Draney,Donghyeon Na,David B. Graves J. Vac. Sci. Technol. A 42, 023207 (2024) Read the article → On the clustering of triacylglycerols in the molten state  G. Mazzanti,A. De Nicola,D. Pink,A. Pizzirusso,P. Fuhrmann,N. L. Green,R. Liu,C. Adams,G. Milano,D. Rousseau,A. G. Marangoni Physics of Fluids 36, 023328 (2024) Read the article → Plasma-resonance-assisted filament in a high-pressure microwave discharge  V. B. Gildenburg,S. V. Golubev,E. D. Gospodchikov,S. V. Sintsov,A. V. Vodopyanov Phys. Plasmas 31, 023507 (2024) Read the article → Towards fully electrically controlled domain-wall logic    B. B. Vermeulen,E. Raymenants,V. T. Pham,S. Pizzini,B. Sorée,K. Wostyn,S. Couet,V. D. Nguyen,K. Temst AIP Advances 14, 025030 (2024) Read the article → Effect of nonthermal electron distributions on dust acoustic solitons in cometary plasmas    S. A. M. Zaidi,M. N. S. Qureshi,Saba Khalid AIP Advances 14, 025122 (2024) Read the article → Fully micromagnetic analysis of voltage-controlled magnetization switching in magnetic-topological-insulator-based devices    Takashi Komine,Takahiro Chiba AIP Advances 14, 025132 (2024) Read the article → DABCO-PEG ionic liquid catalyzed synthesis, single-crystal structure, and antioxidant activity of a flavanone derivative    Syeda Abida Ejaz,Bilal Ahmad Khan,Pervaiz Ali Channar,Mubashir Aziz,Ehsan Ullah Mughal,Aamer Saeed,Laila Sumreen,Zahid Hussain,Mumtaz Hussain,Rabail Ujan,Muawya Elhadi,Amina Sadiq,Tuncer Hökelek AIP Advances 14, 025133 (2024) Read the article → Study on the pyrolysis characteristics of styrene-grafted polypropylene cable insulation material    Chao Peng,Fanwu Chu,Mingzhong Xu,Junping Hou,Wei Zhang,Kai Deng,Jian Gong,Zihang Qin AIP Advances 14, 025134 (2024) Read the article → Effect of Ta buffer layer on the structural and magnetic properties of stoichiometric intermetallic FeAl alloy    Sunayana Bhardwaj,Prashant Kumar,Ram Krishna Ghosh,Bijoy K. Kuanr AIP Advances 14, 025226 (2024) Read the article → Piezoelectricity of lead-free hybrid perovskite monolayer (ATHP)2XY4 (X = Ge, Sn; Y = Cl, Br, I): Cross-scale calculation and simulation    Jian Qiu,Dongling Li,Quan Wen AIP Advances 14, 025328 (2024) Read the article → Numerical study of roll wave development for non-uniform initial conditions using steep slope shallow water equations  Shubing Dai (代述兵),代述兵,Xinyuan Liu (刘鑫源),刘鑫源,Kuandi Zhang (张宽地),张宽地,Yulei Ma (马玉蕾),马玉蕾,Hansheng Liu (刘韩生),刘韩生,Sheng Jin (金生),金生 Physics of Fluids 36, 026611 (2024) Read the article → Tandem system of dyes sensitizer solar cell and photo electro-chemical (DSSC-PEC): Investigation of TiO2-nanotube/BiOBr as photoanode for water splitting  R. A. Istiqomah,J. Gunlazuardi AIP Conf. Proc. 2920, 030002 (2024) Read the article → Tandem system of dyes sensitized solar cell and photo electro-chemical (DSSC-PEC): Investigation of TiO2-nanotube/BiOI as dark cathode for conversion of nitrogen to ammonia  Aprizal,J. Gunlazuardi AIP Conf. Proc. 2920, 030005 (2024) Read the article → UV-visible and FTIR measurements of nd: YAG laser effect on the optical properties of calcium chloride  Sahar Naji Rashid,Duaa N. Abdul Hameed,Marwan Thaer Jalal AIP Conf. Proc. 3009, 030035 (2024) Read the article → Study of the evolution of nano-bubbles/droplets generated in water by CO2-Hydrate dissociation via molecular- dynamics simulation  Parisa Naeiji,Niall J. English AIP Conf. Proc. 3084, 050001 (2024) Read the article → Computational analysis on herbal medicine potential of irradiated piperine as SARS-CoV-2 main protease inhibitors  Tri Purwanti,Basril Abbas,Darmawan Darwis,Muhammad Yasin Yunus Bin Imam Cholil,Dian Pribadi Perkasa AIP Conf. Proc. 2967, 050003 (2024) Read the article → GradDFT. A software library for machine learning enhanced density functional theory  Pablo A. M. Casares,Jack S. Baker,Matija Medvidović,Roberto dos Reis,Juan Miguel Arrazola J. Chem. Phys. 160, 062501 (2024) Read the article → Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition  Sudip Sasmal,Markus Schröder,Oriol Vendrell J. Chem. Phys. 160, 064109 (2024) Read the article → COMPASS: Double-ended saddle point search as a constrained optimization problem    Martin Sommer-Jörgensen,Stefan Goedecker J. Chem. Phys. 160, 064110 (2024) Read the article → Asymmetric membrane "sticky tape" enables simultaneous relaxation of area and curvature in simulation  Samuel L. Foley,Markus Deserno J. Chem. Phys. 160, 064111 (2024) Read the article → Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry    Duo Song,Eric J. Bylaska,Maria L. Sushko,Kevin M. Rosso J. Chem. Phys. 160, 064112 (2024) Read the article → Theory of moment propagation for quantum dynamics in single-particle description  Nicholas J. Boyer,Christopher Shepard,Ruiyi Zhou,Jianhang Xu,Yosuke Kanai J. Chem. Phys. 160, 064113 (2024) Read the article → Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm  Jiaqi Yang,Panayotis Manganaris,Arun Mannodi-Kanakkithodi J. Chem. Phys. 160, 064114 (2024) Read the article → Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment  Charlotte Titeca,Thomas-C. Jagau,Frank De Proft J. Chem. Phys. 160, 064115 (2024) Read the article → Efficient periodic resolution-of-the-identity Hartree–Fock exchange method with k-point sampling and Gaussian basis sets    Augustin Bussy,Jürg Hutter J. Chem. Phys. 160, 064116 (2024) Read the article → Theoretical study of the O(3P) + CN(X2) → CO(X1Σ+) + N(2D)/N(4S) reactions  Dandan Lu,Márcio O. Alves,Breno R. L. Galvão,Hua Guo J. Chem. Phys. 160, 064302 (2024) Read the article → Spectroscopic observation of Feshbach resonances in the tellurium dimer anion  Shuaiting Yan,Rui Zhang,Yuzhu Lu,Chuangang Ning J. Chem. Phys. 160, 064303 (2024) Read the article → Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction  Tímea Szűcs,Gábor Czakó J. Chem. Phys. 160, 064304 (2024) Read the article → An ensemble of excited molecules collectively emits multiple-frequency real and virtual photons  Lorenz S. Cederbaum,Alexander I. Kuleff J. Chem. Phys. 160, 064306 (2024) Read the article → Fourier-transform spectroscopy and global deperturbation treatment of the and b3Πu states of K2 in the entire bound energy range  I. Klincare,A. Lapins,M. Tamanis,R. Ferber,A. Zaitsevskii,E. A. Pazyuk,A. V. Stolyarov J. Chem. Phys. 160, 064307 (2024) Read the article → Novel approach for designing order parameters of clathrate hydrate structures by graph neural network  Satoki Ishiai,Katsuhiro Endo,Paul E. Brumby,Amadeu K. Sum,Kenji Yasuoka J. Chem. Phys. 160, 064504 (2024) Read the article → Dynamical arrest transition of a bidisperse two-patchy colloidal dispersion: A dynamic Monte Carlo study  Roger Ramírez-Kantun,Gabriel Pérez-Ángel,Ramón Castañeda-Priego J. Chem. Phys. 160, 064505 (2024) Read the article → Two-step growth of alumina nanoparticle decorated graphene oxide surfaces: Effect on photocatalytic activity  Shankee Verma,Bisweswar Santra,Ananya Chattaraj,Atanu Samanta,Suman Chowdhury,Sachin Srivastava,Archna Sagdeo,Aloke Kanjilal,Yashpal S. Katharria J. Appl. Phys. 135, 064901 (2024) Read the article → Unveiling the multicomponent phase separation through molecular dynamics simulation and graph theory  Zeng-Shuai Yan,Yu-Qiang Ma,Hong-Ming Ding J. Chem. Phys. 160, 064907 (2024) Read the article → Design of a Brownian ratchet based on repetitive aggregation and dispersion of stimuli-responsive molecules  Gayoung Kim,Jun Soo Kim J. Chem. Phys. 160, 064908 (2024) Read the article → Adsorption of triblock copolymers confined between two plates: An analytical approach  Ji-Yu Chen,Lu-Wei Zhong,Er-Qiang Chen,Shuang Yang J. Chem. Phys. 160, 064909 (2024) Read the article → Development of anisotropic force fields for homopolymer melts at the mesoscale  Roland Leonel Nkepsu Mbitou,Alain Dequidt,Florent Goujon,Benoit Latour,Julien Devémy,Nicolas Martzel,Patrice Hauret,Patrice Malfreyt J. Chem. Phys. 160, 064910 (2024) Read the article → Quantum dynamics of excited state proton transfer in green fluorescent protein    Susannah Bourne-Worster,Graham A. Worth J. Chem. Phys. 160, 065102 (2024) Read the article → Dissimilar thermal transport properties in κ-Ga2O3 and β-Ga2O3 revealed by homogeneous nonequilibrium molecular dynamics simulations using machine-learned potentials  Xiaonan Wang,Jinfeng Yang,Penghua Ying,Zheyong Fan,Jin Zhang,Huarui Sun J. Appl. Phys. 135, 065104 (2024) Read the article → The deposition properties of tetrahedral amorphous carbon coatings deposited on piston ring: Molecular dynamics simulation  Xiaowei Zhao,Yanjun Lü,Ruibo Chen,Xinliang Yang,Yongfang Zhang,Jianxiong Kang J. Appl. Phys. 135, 065304 (2024) Read the article → Modulation of thermoelectric properties of PbTe by hydrostatic pressure and uniaxial stress  Yang Xiang,Yi Sun,Jianbo Hu J. Appl. Phys. 135, 065901 (2024) Read the article → Erratum: "Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields" [J. Chem. Phys. 158, 194107 (2023)]  Cecilia M. S. Alvares,Guillaume Maurin,Rocio Semino J. Chem. Phys. 160, 069901 (2024) Read the article → Erratum: "Understanding electronic structure tunability by metal dopants for promoting MgB2 hydrogenation" [J. Appl. Phys. 135, 025003 (2024)]  H. M. Lefcochilos-Fogelquist,L. F. Wan,A. J. E. Rowberg,S. Kang,K. G. Ray,V. Stavila,L. E. Klebanoff,M. D. Allendorf,B. C. Wood J. Appl. Phys. 135, 069901 (2024) Read the article → Compression behavior of FeNiCrCoCu and FeNiCrCoMn high entropy alloys under varying temperatures: A molecular dynamics analysis  Dheyaa F. Kadhim,Karim Egab,Ahmed Al-Manea,Waleed Mohammad AIP Conf. Proc. 3051, 070002 (2024) Read the article → Impact of laser fluency on the optical characterizations of PVA/CoO nanocomposite using laser ablation  Nadheer Jassim Mohammed,Zahraa Sabah Rasheed,Maysam T. Al-Obaidi AIP Conf. Proc. 3051, 070009 (2024) Read the article → Time evolution of natural orbitals in ab initio molecular dynamics  Alejandro Rivero Santamaría,Mario Piris J. Chem. Phys. 160, 071102 (2024) Read the article → Chiral breathing-valley locking in two-dimensional kagome lattice Ta3I8  Jiajun Lu,Hongxin Chen,Xiuwen Zhao,Guichao Hu,Xiaobo Yuan,Junfeng Ren Appl. Phys. Lett. 124, 072101 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 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. 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@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.