Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2024 Quantum Chemistry MY SETTINGS > Structural visualization of inhibitor binding in prolyl oligopeptidase  Katarzyna Walczewska-Szewc,Jakub Rydzewski Biophysics Rev. 5, 032105 (2024) Read the article → Role of crystal orientation in attosecond photoinjection dynamics of germanium    Nicola Di Palo,Lyudmyla Adamska,Simone Bonetti,Giacomo Inzani,Matteo Talarico,Marta Arias Velasco,Gian Luca Dolso,Rocío Borrego-Varillas,Mauro Nisoli,Stefano Pittalis,Carlo Andrea Rozzi,Matteo Lucchini Struct. Dyn. 11, 044303 (2024) Read the article → Near zero-field magnetoresistance and defects in gallium nitride pn junctions  M. J. Elko,D. T. Hassenmayer,A. A. Higgins,P. M. Lenahan,M. E. Flatté,D. Fehr,M. D. Craven,T. D. Larsen J. Vac. Sci. Technol. B 42, 052205 (2024) Read the article → Interpretation of complex x-ray photoelectron peak shapes. I. Case study of Fe 2p3/2 spectra    A. E. Hughes,C. D. Easton,T. R. Gengenbach,M. C. Biesinger,M. Laleh J. Vac. Sci. Technol. A 42, 053205 (2024) Read the article → Expanding density-correlation machine learning representations for anisotropic coarse-grained particles  Arthur Lin,Kevin K. Huguenin-Dumittan,Yong-Cheol Cho,Jigyasa Nigam,Rose K. Cersonsky J. Chem. Phys. 161, 074112 (2024) Read the article → Improving the precision of forces in real-space pseudopotential density functional theory    Deena Roller,Andrew M. Rappe,Leeor Kronik,Olle Hellman J. Chem. Phys. 161, 074113 (2024) Read the article → Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study  Adem Tekin,Merve Kalpar,Emine Tekin J. Chem. Phys. 161, 074703 (2024) Read the article → Relative kinetic stability of defect patterns in two-dimensional nematic liquid crystals with rectangular confinement  Xiao-Jie Zhang,Yu-Wei Sun,Zhan-Wei Li,Zhao-Yan Sun J. Chem. Phys. 161, 074904 (2024) Read the article → Surface dependence of electronic growth of Cu(111) on MoS2  Haley A. Harms,Connor J. Cunningham,Timothy E. Kidd,Andrew J. Stollenwerk Appl. Phys. Lett. 125, 081604 (2024) Read the article → Robust giant anomalous Nernst effect in polycrystalline nodal web ferromagnets  Yangming Wang,Akito Sakai,Susumu Minami,Hao Gu,Taishi Chen,Zili Feng,Daisuke Nishio-Hamane,Satoru Nakatsuji Appl. Phys. Lett. 125, 081901 (2024) Read the article → Non-isothermal electroosmotic flow of a viscoelastic fluid through a porous medium in a microchannel  A. Hernández,A. Mora,M. B. Arce-Vazquez,J. de la Cruz-Alejo,M. Salazar-Pereyra Physics of Fluids 36, 082007 (2024) Read the article → LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism  Melisa Alkan,Buu Q. Pham,Daniel Del Angel Cruz,Jeff R. Hammond,Taylor A. Barnes,Mark S. Gordon J. Chem. Phys. 161, 082501 (2024) Read the article → Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian  Andy Jiang,Zachary L. Glick,David Poole,Justin M. Turney,C. David Sherrill,Henry F. Schaefer, III J. Chem. Phys. 161, 082502 (2024) Read the article → Validity of the constant relaxation time approximation in topological insulator: Sn-BSTS a case study  Yuya Hattori,Takako Konoike,Shinya Uji,Yuki Tokumoto,Keiichi Edagawa,Taichi Terashima Appl. Phys. Lett. 125, 083102 (2024) Read the article → Can specific THz fields induce collective base-flipping in DNA? A stochastic averaging and resonant enhancement investigation based on a new mesoscopic model  Wang Sang Koon,Houman Owhadi,Molei Tao,Tomohiro Yanao Chaos 34, 083137 (2024) Read the article → Uncovering quantum characteristics of incipient evolutions at the photosynthetic oxygen evolving complex  Pei-Ying Huo,Wei-Zhou Jiang,Rong-Yao Yang,Xiu-Rong Zhang Appl. Phys. Lett. 125, 083701 (2024) Read the article → Symmetrical vortices and laminar dust flow induced by an intense electron beam interacting with a strongly coupled dusty plasma    D. Ticoş,A. Scurtu,M. L. Mitu,N. Udrea,M. Oane,J. Williams,C. M. Ticoş Phys. Plasmas 31, 083703 (2024) Read the article → A rigid and compact piezoelectric motor with high output efficiency  Muhammad Touqeer,Syed Asad Maqbool,Behnam Esmaeilzadeh,Shaofeng Zheng,Wenjie Meng,Asim Abas,Jihao Wang,Qiyuan Feng,Yubin Hou,Qingyou Lu Rev. Sci. Instrum. 95, 083710 (2024) Read the article → Enhanced dipole-interaction in Nd-Dy-Fe-Co-B/Fe composite thick stacked trilayer    C. H. Li,X. T. Zhao,L. Liu,W. Liu,Z. X. Ye,J. X. Wu,J. Ma,Z. D. Zhang J. Appl. Phys. 136, 083901 (2024) Read the article → Real-space energy decomposition analysis method for qualitative and quantitative interpretations  Yueyang Zhang,Xuewei Xiong,Wei Wu,Peifeng Su J. Chem. Phys. 161, 084102 (2024) Read the article → Exchange–correlation potential built on the derivative discontinuity of electron density  Chen Huang J. Chem. Phys. 161, 084103 (2024) Read the article → Compactification of determinant expansions via transcorrelation  Abdallah Ammar,Anthony Scemama,Pierre-François Loos,Emmanuel Giner J. Chem. Phys. 161, 084104 (2024) Read the article → Theory and Monte Carlo simulation of the ideal gas with shell particles in the canonical, isothermal–isobaric, grand canonical, and Gibbs ensembles  Harold W. Hatch,Vincent K. Shen,David S. Corti J. Chem. Phys. 161, 084106 (2024) Read the article → Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations  Tianshi Che,Yang Zhou,Xiaoying Han,Habib N. Najm J. Chem. Phys. 161, 084107 (2024) Read the article → Magnetic phase transition and valley splitting in Janus GdBrI bilayer    Jiapeng Lv,Wenchuan Huang,Shujing Li J. Appl. Phys. 136, 084301 (2024) Read the article → Structures and chemical bonding of B6O50/−/2−: The first boron oxide clusters with five-membered ring and their structural diversity  Wen-Juan Tian,Zi-Yan Guo,Miao Yan J. Chem. Phys. 161, 084301 (2024) Read the article → Magneto-optical properties in AA-stacked bilayer transition metal dichalcogenides under an exponentially decaying magnetic field    Danna Liu,Shengxiang Wang,Jun Zheng J. Appl. Phys. 136, 084303 (2024) Read the article → Dipole engineering to achieve interface dependent electric contact in Janus MoSO/graphene heterostructure    Wei Zhang,Weixiao Ji J. Appl. Phys. 136, 084304 (2024) Read the article → Stability mechanism of crystalline CO2 and Xe  Hideki Tanaka,Masakazu Matsumoto,Takuma Yagasaki,Munetaka Takeuchi,Yoshihito Mori,Takumi Kono J. Chem. Phys. 161, 084501 (2024) Read the article → The effect of chemical doping on the lithiation processes of the crystalline Si anode ‒ A first-principles study  Han-Hsin Chiang,Li-Yi Pan,Chin-Lung Kuo J. Chem. Phys. 161, 084702 (2024) Read the article → Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles    Bernhard Schmiedmayer,Georg Kresse J. Chem. Phys. 161, 084703 (2024) Read the article → Mechanical response of double-stranded DNA: Bend, twist, and overwind  Xuankang Mou,Kai Liu,Linli He,Shiben Li J. Chem. Phys. 161, 085102 (2024) Read the article → Influence of phospholipid head and tail molecular structures on cell membrane mechanical response under tension  Anh T. N. Vo,Michael A. Murphy,Raj K. Prabhu,Tonya W. Stone J. Chem. Phys. 161, 085103 (2024) Read the article → Enhancing magnetocaloric material discovery: A machine learning approach using an autogenerated database by large language models    Jiaoyue Yuan,Runqing Yang,Lokanath Patra,Bolin Liao AIP Advances 14, 085125 (2024) Read the article → Strain mediated ultra-high electron mobility in Ge-doped two-dimensional Ga2O3    H. Zeng,C. Ma,M. Wu AIP Advances 14, 085227 (2024) Read the article → Formation of metallic/oxide composites of Sn from SnO2 thin films with swift heavy ion irradiation    Anil Gome,Fouran Singh,V. Ganesan,Anand Yadav,V. Raghavendra Reddy J. Appl. Phys. 136, 085302 (2024) Read the article → Modeling swift heavy ion irradiation of substrate-supported two-dimensional material via two-temperature molecular dynamics simulations    Tan Shi,Xiqiang Xu,Hao Wan,Pei Jia,Ping Zhang,Huan He,Rui Gao,Chenyang Lu AIP Advances 14, 085322 (2024) Read the article → The intrinsic ferromagnetic half-metals with high Curie temperature of tetragonal XCrS4 (X=Ti, Zr) monolayer    Hongtong Sun,Chunhao Yin,Zihao Zhao,Jianing Gao,Xing Wang AIP Advances 14, 085323 (2024) Read the article → The role of band-tail states on the electric properties of amorphous chalcogenides: A simulative approach    R. Brunetti,C. Jacoboni,M. Rudan J. Appl. Phys. 136, 085701 (2024) Read the article → Comment on "Infrared dielectric function of GaAs1−xPx semiconductor alloys near the reststrahlen bands" [Appl. Phys. Lett. 123, 172102 (2023)]  A. Elmahjoubi,T. Alhaddad,A. V. Postnikov,O. Pagès Appl. Phys. Lett. 125, 086101 (2024) Read the article → Premixing degree-dependent reaction mechanisms of premixed Ni/Al nanolaminates under shock loading  Yifan Xie (谢轶凡),谢轶凡,Kexin Zhu (祝克欣),祝克欣,Fengning Xue (薛峰宁),薛峰宁,Jian-Li Shao (邵建立),邵建立,Pengwan Chen (陈鹏万),陈鹏万 Physics of Fluids 36, 086124 (2024) Read the article → Erratum: "Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW" [J. Chem. Phys. 155, 214702 (2021)]  Gyanu P. Kafle,Zhen-Fei Liu J. Chem. Phys. 161, 089901 (2024) Read the article → Erratum: "Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity" [J. Chem. Phys. 161, 044502 (2024)]  Shao-Chun Lee,Y Z J. Chem. Phys. 161, 089902 (2024) Read the article → Machine-learning model reveals critical features needed for high-throughput screening of candidates for carbon-dioxide adsorption  Hundreds of features used in candidate metal-organic frameworks ranked and assessed. Alane Lim Scilight 2024, 341106 (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.