Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert June 2024 Quantum Chemistry MY SETTINGS > Aqueous solution chemistry in silico and the role of data-driven approaches  Debarshi Banerjee,Khatereh Azizi,Colin K. Egan,Edward Danquah Donkor,Cesare Malosso,Solana Di Pino,Gonzalo Díaz Mirón,Martina Stella,Giulia Sormani,Germaine Neza Hozana,Marta Monti,Uriel N. Morzan,Alex Rodriguez,Giuseppe Cassone,Asja Jelic,Damian Scherlis,Ali Hassanali Chem. Phys. Rev. 5, 021308 (2024) Read the article → Precise Fermi level engineering in a topological Weyl semimetal via fast ion implantation    Manasi Mandal,Abhijatmedhi Chotrattanapituk,Kevin Woller,Lijun Wu,Haowei Xu,Nguyen Tuan Hung,Nannan Mao,Ryotaro Okabe,Artittaya Boonkird,Thanh Nguyen,Nathan C. Drucker,Xiaoqian M. Chen,Takashi Momiki,Ju Li,Jing Kong,Yimei Zhu,Mingda Li Appl. Phys. Rev. 11, 021429 (2024) Read the article → Adsorption of monoclonal antibody fragments at the water–oil interface: A coarse-grained molecular dynamics study    Suman Saurabh,Li Lei,Zongyi Li,John M. Seddon,Jian R. Lu,Cavan Kalonia,Fernando Bresme APL Bioeng. 8, 026128 (2024) Read the article → Kinematic analysis and mechanical simulation of a 4R robotic arm model  Yuqi Xiong AIP Conf. Proc. 3144, 030018 (2024) Read the article → In situ mass spectrometric investigation to probe GeSn growth dynamics and mechanisms in the chemical vapor deposition processes  Joshua M. Grant,Enbo Yang,Narges Masoumi,Alexander Golden,Joe Margetis,Andrew Chizmeshya,Wei Du,Shui-Qing Yu J. Vac. Sci. Technol. B 42, 044002 (2024) Read the article → Mixed state representability of entropy-density pairs  Louis Garrigue J. Math. Phys. 65, 061903 (2024) Read the article → Heterogeneous pressure transmission behavior of layered liquid bridge  Jing Liang (梁静),梁静,Liwen Zhang (张力文),张力文,Yurun Guo (郭雨润),郭雨润,Yan Wang (王炎),王炎,Xin Yan (燕鑫),燕鑫,Xinyu Song (宋新宇),宋新宇,Kaiteng Zhang (张开腾),张开腾,Xinzhao Zhou (周新朝),周新朝,Shengbin Zhang (张盛彬),张盛彬,Huawei Chen (陈华伟),陈华伟 Physics of Fluids 36, 062021 (2024) Read the article → Equilibrium evaporation coefficients quantified as transmission probabilities for monatomic fluids    M. C. W. Wolf,R. Enright,S. V. Gaastra-Nedea,A. J. H. Frijns Physics of Fluids 36, 062117 (2024) Read the article → Computational insights and phase transition of ruthenium alloy by classical molecular dynamics simulations    Afira Mariam,Seungho Choe AIP Advances 14, 065134 (2024) Read the article → Enhancing shale gas recovery: An interdisciplinary power-law model of hydro-mechanical-fracture dynamics  Dayu Ye,Guannan Liu,Shuaishuai Ren,Jiayi Gu,Shuren Wang,Danqi Li Physics of Fluids 36, 066608 (2024) Read the article → Broadening access to small-molecule parameterization with the force field toolkit  Yunlin Zeng,Anna Pavlova,Philip M. Nelson,Zachary L. Glick,Lan Yang,Yui Tik Pang,Mariano Spivak,Giuseppe Licari,Emad Tajkhorshid,C. David Sherrill,James C. Gumbart J. Chem. Phys. 160, 242501 (2024) Read the article → Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning  Diptarka Hait,Dean Lahana,O. Jonathan Fajen,Amiel S. P. Paz,Pablo A. Unzueta,Bhaskar Rana,Lixin Lu,Yuanheng Wang,Eirik F. Kjønstad,Henrik Koch,Todd J. Martínez J. Chem. Phys. 160, 244101 (2024) Read the article → Excitation configuration analysis for divide-and-conquer excited-state calculation method using dynamical polarizability  Ryusei Nishimura,Takeshi Yoshikawa,Ken Sakata,Hiromi Nakai J. Chem. Phys. 160, 244103 (2024) Read the article → Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations  K. D. Hammonds,D. M. Heyes J. Chem. Phys. 160, 244105 (2024) Read the article → Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches  Lizeth Franco,Iván A. Bonfil-Rivera,Juan Felipe Huan Lew-Yee,Mario Piris,Jorge M. del Campo,Rodrigo A. Vargas-Hernández J. Chem. Phys. 160, 244107 (2024) Read the article → Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation  Carina S. T. Peraça,Albert F. B. Bittencourt,Raquel C. Bezerra,Juarez L. F. Da Silva J. Chem. Phys. 160, 244108 (2024) Read the article → 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors  Andrey Asadchev,Edward F. Valeev J. Chem. Phys. 160, 244109 (2024) Read the article → On the thermodynamic stability of polycations    Denis S. Tikhonov,Jason W. L. Lee,Melanie Schnell J. Chem. Phys. 160, 244110 (2024) Read the article → A size-consistent multi-state mapping approach to surface hopping    Joseph E. Lawrence,Jonathan R. Mannouch,Jeremy O. Richardson J. Chem. Phys. 160, 244112 (2024) Read the article → Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures    M. Alihosseini,M. Neek-Amal J. Appl. Phys. 135, 244301 (2024) Read the article → Ultrafast excited state intramolecular proton transfer and isomerization of long-chain linked Schiff bases  Ye Wang,Dongdong Wang,Xiao Hu,Song Zhang J. Chem. Phys. 160, 244301 (2024) Read the article → Strain-induced changes of electronic and optical properties of Zr-based MXenes    Jiří Kalmár,František Karlický J. Appl. Phys. 135, 244302 (2024) Read the article → Coupled internal rotations and 14N quadrupole hyperfine structure of 2,4-dimethylpyrrole investigated by microwave spectroscopy and quantum chemistry  Mike Barth,Isabelle Kleiner,Ha Vinh Lam Nguyen J. Chem. Phys. 160, 244303 (2024) Read the article → New analysis of the temperature-dependent threshold density for electron self-trapping in gaseous helium  A. F. Borghesani,N. Bonifaci,A. G. Khrapak,V. M. Atrazhev J. Chem. Phys. 160, 244306 (2024) Read the article → A neural network-based four-body potential energy surface for parahydrogen  Alexander Ibrahim,Pierre-Nicholas Roy J. Chem. Phys. 160, 244308 (2024) Read the article → Mode coupling behavior and fragile to strong transition of trehalose in a binary mixture with water upon supercooling  Laura Lupi,Paola Gallo J. Chem. Phys. 160, 244501 (2024) Read the article → Structure and slow dynamics of protein hydration water with cryopreserving DMSO and trehalose upon cooling  Antonio Iorio,Leonardo Perin,Paola Gallo J. Chem. Phys. 160, 244502 (2024) Read the article → Unveiling a common phase transition pathway of high-density amorphous ices through time-resolved x-ray scattering    Cheolhee Yang,Marjorie Ladd-Parada,Kyeongmin Nam,Sangmin Jeong,Seonju You,Tobias Eklund,Alexander Späh,Harshad Pathak,Jae Hyuk Lee,Intae Eom,Minseok Kim,Fivos Perakis,Anders Nilsson,Kyung Hwan Kim,Katrin Amann-Winkel J. Chem. Phys. 160, 244503 (2024) Read the article → Configuration entropy and potential energy landscape in thermodynamics and dynamics of supercooled liquids    Hristo Solunov J. Appl. Phys. 135, 244701 (2024) Read the article → Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure  X. Gong,A. Dal Corso J. Chem. Phys. 160, 244703 (2024) Read the article → A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides  Jiale Shen,Haitao Liu,Yuanchang Li J. Chem. Phys. 160, 244704 (2024) Read the article → From 2e− to 4e− pathway in the alkaline oxygen reduction reaction on Au(100): Kinetic circumvention of the volcano curve  Yuke Li,Bing-Yu Liu,Yanxia Chen,Zhi-Feng Liu J. Chem. Phys. 160, 244705 (2024) Read the article → Benchmarking water adsorption on metal surfaces with ab initio molecular dynamics  Mianle Xu,Sihang Liu,Sudarshan Vijay,Thomas Bligaard,Georg Kastlunger J. Chem. Phys. 160, 244707 (2024) Read the article → Insights into the structure and dynamics of K+ ions at the muscovite–water interface from machine learning potential simulations  Abhinav S. Raman,Annabella Selloni J. Chem. Phys. 160, 244708 (2024) Read the article → Molecular dynamics simulations of anisotropic particles accelerated by neural-net predicted interactions  B. Ruşen Argun,Yu Fu,Antonia Statt J. Chem. Phys. 160, 244901 (2024) Read the article → Inverse design of crystals and quasicrystals in a non-additive binary mixture of hard disks  Edwin A. Bedolla-Montiel,Jochem T. Lange,Alberto Pérez de Alba Ortíz,Marjolein Dijkstra J. Chem. Phys. 160, 244902 (2024) Read the article → Memory effects in the efficiency control of energy transfer under incoherent light excitation in noisy environments  Rajesh Dutta,Biman Bagchi J. Chem. Phys. 160, 245101 (2024) Read the article → Ab initio melting curve of body-centered cubic bismuth    Leonid Burakovsky,Daniel A. Rehn,Simone Anzellini,Daniel Errandonea J. Appl. Phys. 135, 245104 (2024) Read the article → Role of anion–cation antisites in Zn-based II–IV–V2 chalcopyrite semiconductors    Shanshan Wang,Menglin Huang,Yu-Ning Wu,Shiyou Chen J. Appl. Phys. 135, 245703 (2024) Read the article → Strain hardening and toughening in metal/molecular nanolayer/metal nanosandwiches    Davide G. Sangiovanni,Collin Rowe,Geetu Sharma,Michael Lane,Per Eklund,Ganpati Ramanath Appl. Phys. Lett. 124, 261601 (2024) Read the article → Magnetoresistance analysis of two-dimensional hole gases in GaN/AlGaN/GaN double heterostructures  S. Yamada,A. Fujimoto,S. Yagi,H. Narui,E. Yamaguchi,Y. Imanaka Appl. Phys. Lett. 124, 262102 (2024) Read the article → Pentagonal a-BCP: With ultra-high theoretical storage capacity and low diffusion barrier as an anode for lithium-ion batteries  Xiao-Han Wang,Guo-Xiang Gao,Hong-Bao Cao,Chun-Sheng Liu,Xiao-Juan Ye Appl. Phys. Lett. 124, 263901 (2024) Read the article → Entropy-regulated electrolytes for improving Zn2+ dynamics and Zn anodes reversibility  Jiahong Hong,Meijia Qiu,Yuxuan Liang,Yongtao Liu,Jinguo Chen,Peng Sun,Wenjie Mai Appl. Phys. Lett. 124, 263902 (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. 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