Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2024 Quantum Chemistry MY SETTINGS > Transcend the boundaries: Machine learning for designing polymeric membrane materials for gas separation  Jiaxin Xu,Agboola Suleiman,Gang Liu,Renzheng Zhang,Meng Jiang,Ruilan Guo,Tengfei Luo Chem. Phys. Rev. 5, 041311 (2024) Read the article → Determination of exchange coupling constants in the electronic ground and excited states of molecular multi-spin systems  T. Quintes,M. Franz,P. Thielert,A. J. Redman,S. Richert Chem. Phys. Rev. 5, 041312 (2024) Read the article → Analog control of La0.5Sr0.5FeO3-δ electrical properties through oxygen deficiency induced magnetic transition  Paul Nizet,Francesco Chiabrera,Nicolau López-Pintó,Nerea Alayo,Philipp Langner,Sergio Valencia,Arantxa Fraile Rodríguez,Federico Baiutti,Alevtina Smekhova,Alex Morata,Jordi Sort,Albert Tarancón Appl. Phys. Rev. 11, 041426 (2024) Read the article → Pseudo-phases of supercritical CO2 at supercritical CO2-subcritical H2O interface: A molecular dynamics simulation  Jia-Xin Jin (金佳鑫),金佳鑫,Xiao-Dong Wang (王晓东),王晓东,Duu-Jong Lee (李笃中),李笃中 Physics of Fluids 36, 122026 (2024) Read the article → Slip length and rapid fluid flow in hybrid nanochannels  R. Rashidi,Tianyu Wu,Chengzhen Sun,F. M. Peeters,M. Neek-Amal Physics of Fluids 36, 122028 (2024) Read the article → Dynamic changes in wettability within a nanoscale slit of coal during hot flue gas injection  Shunqing Ma (马顺庆),马顺庆,Baiquan Lin (林柏泉),林柏泉,Xiangliang Zhang (张祥良),张祥良,Qian Liu (刘谦),刘谦,Jiajia Zhao (赵佳佳),赵佳佳 Physics of Fluids 36, 122129 (2024) Read the article → Characteristics of surface signature generated by an underwater sphere with regular free surface waves  Tietao Lao (劳铁涛),劳铁涛,Zixuan Yang (杨子轩),杨子轩,Zhiying Wang (王志英),王志英,Zhan Wang (王展),王展 Physics of Fluids 36, 122133 (2024) Read the article → Finding bifurcations in mathematical epidemiology via reaction network methods    N. Vassena,F. Avram,R. Adenane Chaos 34, 123163 (2024) Read the article → Origin of added parameters in laminar flow around oscillating submerged plates through force decomposition  Mohammad Amin Bahrami,Michel J. Cervantes,Mehrdad Raisee,Ahmad Nourbakhsh Physics of Fluids 36, 123624 (2024) Read the article → Prediction on electrical insulation synergistic effect of gas mixture based on dimer microscopic descriptors    Rui Wu,Shuai Yang,Naonao Zhang,Jixiong Xiao AIP Advances 14, 125019 (2024) Read the article → Novel insight into the microstructure evolution and strengthening mechanism of nanocrystalline copper prepared by hot-pressing sintering: A molecular dynamics study    Qianwen Feng,Xiang Zhang AIP Advances 14, 125021 (2024) Read the article → Deep-subwavelength manipulation of waterborne acoustic waves using homogeneous membrane-type reflective metasurfaces    Jin-Chen Hsu,Herwandi Alwi,Tsung-Yen Lin,Jia-Feng Lai AIP Advances 14, 125023 (2024) Read the article → Coarse-graining bistability with the Martini force field  Alexander D. Muratov (Александр Д. Муратов),Александр Д. Муратов,Vladik A. Avetisov (Владик А. Аветисов),Владик А. Аветисов Physics of Fluids 36, 127157 (2024) Read the article → Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes    Mohammadhasan Dinpajooh,Nadia N. Intan,Timothy T. Duignan,Elisa Biasin,John L. Fulton,Shawn M. Kathmann,Gregory K. Schenter,Christopher J. Mundy J. Chem. Phys. 161, 230901 (2024) Read the article → High-temperature non-equilibrium atom–diatom collisional energy transfer  Xiaorui Zhao,Xuefei Xu,Haitao Xu J. Chem. Phys. 161, 231101 (2024) Read the article → DensToolKit2: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields  J. M. Solano-Altamirano,Julio M. Hernández-Pérez,J. Sandoval-Lira,J. Barroso-Flores J. Chem. Phys. 161, 232501 (2024) Read the article → In-plane exchange field enhanced anomalous Andreev reflection in graphene-based ferromagnet/superconductor junctions    Chuan Tan,Qingping Wu,Haoran Li,Zhengfang Liu,Xianbo Xiao J. Appl. Phys. 136, 233902 (2024) Read the article → Predicting solvation free energies with an implicit solvent machine learning potential    Sebastien Röcken,Anton F. Burnet,Julija Zavadlav J. Chem. Phys. 161, 234101 (2024) Read the article → Susceptibility formulation of density matrix perturbation theory  Anders M. N. Niklasson,Adela Habib,Joshua D. Finkelstein,Emanuel H. Rubensson J. Chem. Phys. 161, 234102 (2024) Read the article → Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale  Ka Un Lao J. Chem. Phys. 161, 234103 (2024) Read the article → Systematic ab initio calculation of spectroscopic constants for A-reduced rotational effective Hamiltonians of asymmetric top molecules using normal ordering of cylindrical angular momentum operators  Sergey V. Krasnoshchekov,Ilya M. Efremov,Igor V. Polyakov,Dmitry V. Millionshchikov J. Chem. Phys. 161, 234105 (2024) Read the article → Charge-transfer energy through the dipole moment  Javier Carmona-Espíndola,Anaid Flores,Joel Ireta,José L. Gázquez J. Chem. Phys. 161, 234109 (2024) Read the article → The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers  Johannes Hoja,A. Daniel Boese J. Chem. Phys. 161, 234110 (2024) Read the article → A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects  Xuezhi Bian,Yanze Wu,Tian Qiu,Zhen Tao,Joseph E. Subotnik J. Chem. Phys. 161, 234114 (2024) Read the article → Monomer size effect in inelastic collisional dynamics of non-equilibrium soot nucleation  Alexander N. Morozov,Alexander M. Mebel,Michael Frenklach J. Chem. Phys. 161, 234301 (2024) Read the article → -odd effects in YbCu, YbAg, and YbAu    Johan David Polet,Yuly Chamorro,Lukáš F. Pašteka,Steven Hoekstra,Michał Tomza,Anastasia Borschevsky,I. Agustín Aucar J. Chem. Phys. 161, 234302 (2024) Read the article → Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional  Armin Bergermann,Lucas Kleindienst,Ronald Redmer J. Chem. Phys. 161, 234303 (2024) Read the article → Photodissociation of the CH2Cl radical: A high-level ab initio study    F. Charfeddine,O. Yazidi,A. Zanchet,L. Bañares,A. García-Vela J. Chem. Phys. 161, 234304 (2024) Read the article → Highly enhanced reactivity of HCl on the Ag/Au(111) alloy surface via rotational quantum state excitation  Tianhui Liu,Bina Fu,Dong H. Zhang J. Chem. Phys. 161, 234305 (2024) Read the article → A new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW  Tetsuyuki Takayama,Takuhiro Otosu,Shoichi Yamaguchi J. Chem. Phys. 161, 234501 (2024) Read the article → Nuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations  Ali Eltareb,Bibi A. Khan,Gustavo E. Lopez,Nicolas Giovambattista J. Chem. Phys. 161, 234502 (2024) Read the article → Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study  Manash Protim Hazarika,Puja Bordoloi,Ajay Tripathi,Somendra Nath Chakraborty J. Chem. Phys. 161, 234503 (2024) Read the article → Interplay of ethaline and water dynamics in a hydrated eutectic solvent: Deuteron and oxygen magnetic resonance studies of aqueous ethaline  Yannik Hinz,Roland Böhmer J. Chem. Phys. 161, 234504 (2024) Read the article → Magnetic ordering and half-metallicity in hydrogenated graphene-hBN nanoribbons  Maja Varga Pajtler,I. Kovač,M. Topalović,I. Lukačević J. Chem. Phys. 161, 234701 (2024) Read the article → Nature of the carrier dynamics and contrast formation on the photoactive material surfaces: Insight from ultrafast imaging to DFT calculations    Sarvarkhodzha Nematulloev,Razan O. Nughays,Saidkhodzha Nematulloev,Simil Thomas,Dipti R. Naphade,Thomas Anthopoulos,Osman M. Bakr,Husam N. Alshareef,Omar F. Mohammed J. Chem. Phys. 161, 234702 (2024) Read the article → Mechanistic insights into pH-sensitive photoluminescence of carbon dots: The role of carboxyl group  Yujie Zhou,Chunyin Ye,Jiachen Zhang,Shenlong Jiang,Qun Zhang J. Chem. Phys. 161, 234704 (2024) Read the article → CO2 chemistry of Cu(100) regulated by Ni deposition and pressure  Rui Zhao,Ling Li,Yu Liu,Weiwen Meng,Xuan Wang,Hengshan Qiu J. Chem. Phys. 161, 234705 (2024) Read the article → DFT-based calculation of vibrational sum frequency generation spectral features of crystalline β-sheets in silk: Polarization and azimuth angle dependences  Jihyeong Ryu,Sibing Chen,Juseok Choi,Xing Chen,Seong H. Kim J. Chem. Phys. 161, 234901 (2024) Read the article → Atomistic insights into liquid crystals of board-like molecules via molecular dynamics simulation  Adrián Díaz-Acosta,Irene Adroher-Benítez,Iván M. Zerón,Alessandro Patti J. Chem. Phys. 161, 234902 (2024) Read the article → Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR  Anseong Park,Seungtae Kim,Je-Yeon Jung,WooJin Kim,Min Young Seo,Sangdeok Kim,Chongyong Nam,Won Bo Lee,YongJoo Kim J. Chem. Phys. 161, 234905 (2024) Read the article → The impact of Helicobacter pylori on gastric cancer formation and early warning signal identification  Chong Yu,Jin Wang J. Chem. Phys. 161, 235102 (2024) Read the article → Fundamental understanding of quantum confinement effect on gate oxide reliability for gate-all around field-effect transistor    Xufan Li,Shijie Huang,Jiawei Wang,Lingfei Wang,Ling Li J. Appl. Phys. 136, 235701 (2024) Read the article → p-orbital-dependent ferrovalley characteristic in MXene Lu3N2O2  Wentao Zhang,Jianping Zhang,Weixiao Ji,Miaojuan Ren,Yaping Wang,Shengshi Li,Shishen Yan Appl. Phys. Lett. 125, 252403 (2024) Read the article → Effects of grain boundary phases on recoil loops by in situ observation of magnetization behavior in nanocrystalline PrNd–Fe–B magnets  Yao Xiao,Jun Li,Renquan Wang,Lu Wang,Chang Liu,Ying Liu Appl. Phys. Lett. 125, 252404 (2024) Read the article → Bimeron stability and non-reciprocal energy behavior in magnetic nanodots  A. G. Silva-Junior,S. F. de Souza,A. W. Teixeira,D. Laroze,A. R. Pereira,J. M. Fonseca,V. L. Carvalho-Santos Appl. Phys. Lett. 125, 252405 (2024) Read the article → Engineering a two-dimensional kagome topological insulator from porous graphene  Shashikant Kumar,Gulshan Kumar,Ajay Kumar,Prakash Parida Appl. Phys. Lett. 125, 253103 (2024) Read the article → Electronic and optical properties of a Ta2NiSe5 monolayer: A first-principles study  Miaomiao Guo,Yuanchang Li Appl. Phys. Lett. 125, 253105 (2024) Read the article → Pressure-induced tunable luminescence of Mn2+–Mn2+ dimers in Mn-based metal halides (C6H9N2)2MnBr4  Hang Luo,Wei Wang,Tengfei Wu,Chuanlu Yang,Mengmeng Jiao,Kai Wang,Qinfeng Xu Appl. Phys. Lett. 125, 253505 (2024) Read the article → Two-dimensional TTH-graphene: Structural, defective, and interfacial engineering on anode materials for potassium-ion batteries  Ya-Qun Dai,Zhi-Hui Wu,Tian-Ci Ma,Xiao-Hong Zheng,Xiao-Juan Ye,He Lin,Chun-Sheng Liu Appl. Phys. Lett. 125, 253901 (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. 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