Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2024 Quantum Chemistry MY SETTINGS > Playing melodies on a single string by exciting harmonics using the Lorentz force  Yukai Wei,Hao Zhu,Haotian Jiang,Quanxin Luo,Shan Lin,Junqing Li,Yu Zhang,Bibo Zhao Am. J. Phys. 92, 176–182 (2024) Read the article → On the normalization and density of 1D scattering states  Chris L. Lin Am. J. Phys. 92, 205–209 (2024) Read the article → Conformational dynamics of adenylate kinase in crystals    Junhyung Kim,Sojin Moon,Tod D. Romo,Yifei Yang,Euiyoung Bae,George N. Phillips, Jr. Struct. Dyn. 11, 014702 (2024) Read the article → Integrating uncertainty into deep learning models for enhanced prediction of nanocomposite materials' mechanical properties    Yuheng Wang,Guang Lin,Shengfeng Yang APL Mach. Learn. 2, 016112 (2024) Read the article → Structural and optical characterization of dilute Bi-doped GaN nanostructures grown by molecular beam epitaxy    Ishtiaque Ahmed Navid,Yujie Liu,Yuyang Pan,Kai Sun,Emmanouil Kioupakis,Zetian Mi APL Mater. 12, 021118 (2024) Read the article → The 1/4 occupied O atoms induced ultra-flatband and the one-dimensional channels in the Pb10−xCux(PO4)6O4 (x = 0, 0.5) crystal    Kun Tao,Rongrong Chen,Lei Yang,Jin Gao,Desheng Xue,Chenglong Jia APL Mater. 12, 021120 (2024) Read the article → On the transport behavior of shale gas in nanochannels with fractal roughness  Liqun Lou (娄立群),娄立群,Peijian Chen (陈培见),陈培见,Juan Peng (彭娟),彭娟,Jiaming Zhu (朱家明),朱家明,Guannan Liu (刘冠男),刘冠男 Physics of Fluids 36, 022014 (2024) Read the article → Primary resonance characteristics of a cylindrical bubble based on the multi-scale method  Xiaoyu Wang (王笑语),王笑语,Xiangqing Zhang (张湘晴),张湘晴,Shaowei Li (李绍玮),李绍玮,Cheng Zhang (张程),张程,Yuning Zhang (张宇宁),张宇宁,Qiongqiong Jiang (蒋琼琼),蒋琼琼,Jingtao Li (李惊涛),李惊涛,Shu Zheng (郑树),郑树,Yuning Zhang (张宇宁),张宇宁 Physics of Fluids 36, 023333 (2024) Read the article → Coalescence of sessile aqueous droplets laden with surfactant  Soheil Arbabi,Piotr Deuar,Rachid Bennacer,Zhizhao Che,Panagiotis E. Theodorakis Physics of Fluids 36, 023340 (2024) Read the article → Excitation of cylindrical and spherical precursor solitons in a flowing dusty plasma: Experimental and simulation studies  Krishan Kumar,P. Bandyopadhyay,Swarnima Singh,A. Sen Phys. Plasmas 31, 023705 (2024) Read the article → Simulation study of conventional hetero-junction tunnel field effect transistor for IoT applications  Sweta Chander,Rekha Chaudhary,Sanjeet Kumar Sinha AIP Conf. Proc. 2986, 030017 (2024) Read the article → Effect of rare earth metal (lanthanum) doping on optical and electronic properties of lithium niobate (LiNbO3): DFT insights  Ashish Raturi,Poornima Mittal,Sudhanshu Choudhary AIP Conf. Proc. 2986, 030060 (2024) Read the article → Positivity preserving density matrix minimization at finite temperatures via square root  Jacob M. Leamer,William Dawson,Denys I. Bondar J. Chem. Phys. 160, 074107 (2024) Read the article → Taming the third order cumulant approximation to linear optical spectroscopy  Lucas Allan,Tim J. Zuehlsdorff J. Chem. Phys. 160, 074108 (2024) Read the article → Local-environment-guided selection of atomic structures for the development of machine-learning potentials  Renzhe Li,Chuan Zhou,Akksay Singh,Yong Pei,Graeme Henkelman,Lei Li J. Chem. Phys. 160, 074109 (2024) Read the article → Electronic friction near metal surface: Incorporating nuclear quantum effect with ring polymer molecular dynamics  Rui-Hao Bi,Wenjie Dou J. Chem. Phys. 160, 074110 (2024) Read the article → Challenges in molecular dynamics simulations of heat exchange statistics  Jonathan J. Wang,Matthew Gerry,Dvira Segal J. Chem. Phys. 160, 074111 (2024) Read the article → Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions    Iria Bolaño Losada,Petter Persson J. Chem. Phys. 160, 074302 (2024) Read the article → Optimal control of N–H photodissociation of pyridinyl  Mohammed Alamgir,Susanta Mahapatra J. Chem. Phys. 160, 074303 (2024) Read the article → Resonant Auger decay of dissociating CH3I near the I 4d threshold  Stephen T. Pratt,Ugo Jacovella,Bérenger Gans,John D. Bozek,David M. P. Holland J. Chem. Phys. 160, 074304 (2024) Read the article → Near-edge x-ray absorption fine structure spectra and specific dissociation of small peptoid molecules    Yu-Ju Chiang,Wan-Chou Huang,Chou-Hsun Han,Chen-Lin Liu,Cheng-Cheng Tsai,Wei-Ping Hu J. Chem. Phys. 160, 074305 (2024) Read the article → Sensitivity enhancement of radical-pair magnetoreceptors as a result of spin decoherence  Jiate Luo J. Chem. Phys. 160, 074306 (2024) Read the article → Solvation enhanced long-range proton transfer in aqueous phase for glycolaldehyde hydrogenation over Ru/C catalyst  Ying Qiao,Wei Cao,Sheng-Jie Qian,Zhen Yao,Yang-Gang Wang J. Chem. Phys. 160, 074705 (2024) Read the article → Investigating microstructure evolution in block copolymer membranes  Anthony J. Cooper,Douglas J. Grzetic,Kris T. Delaney,Glenn H. Fredrickson J. Chem. Phys. 160, 074903 (2024) Read the article → Diffusive dynamics of a model protein chain in solution  Margarita Colberg,Jeremy Schofield J. Chem. Phys. 160, 075101 (2024) Read the article → Magnetic properties and cryogenic magnetocaloric effect of pyrochlore structure RE2Ti2O7 (RE = Gd, Tb, and Ho) compounds  Bo Xu,Huicai Xie,Zhaojun Mo,Xinqiang Gao,Junfeng Wang,Zhenxing Li,Jun Shen J. Appl. Phys. 135, 075104 (2024) Read the article → Thermoelectric properties of sintered Ba2AgSi3 crystals and search for impurities to control conductivity type by first-principles calculation  K. Kajihara,Y. Koda,T. Ishiyama,S. Aonuki,K. Toko,S. Honda,M. Mesuda,T. Suemasu J. Appl. Phys. 135, 075107 (2024) Read the article → Single-stringed, no-touch instrument demonstrates physics for students  With readily-available materials, a group has developed an instrument that can be used to illustrate the Lorentz force and spark students' interest in acoustic physics. Mara Johnson-Groh Scilight 2024, 081102 (2024) Read the article → Advancing intrinsic carrier mobility estimation in transition metal trichalcogenide monolayers using DFT-BTE  Anu Arora,Abir De Sarkar Appl. Phys. Lett. 124, 082101 (2024) Read the article → Highly tailorable thermomechanical properties of nanograined silicon: Importance of grain size and grain anisotropy    Jiahui Cao,Han Wang,Laia Ferrer-Argemi,Penghui Cao,Jaeho Lee Appl. Phys. Lett. 124, 082201 (2024) Read the article → Strain-controlled Néel temperature and exchange bias enhancements in IrMn/CoFeB bilayers  Chenyu Zhang,Zhengming Zhang,Dunhui Wang,Yong Hu Appl. Phys. Lett. 124, 082407 (2024) Read the article → Magneto-ionic modulation of the interlayer exchange interaction in synthetic antiferromagnets  Maria-Andromachi Syskaki,Takaaki Dohi,Beatrice Bednarz,Sergei Olegovich Filnov,Sergey Alexeyevich Kasatikov,Mona Bhukta,Alevtina Smekhova,Rohit Pachat,Johannes Wilhelmus van der Jagt,Shimpei Ono,Dafiné Ravelosona,Jürgen Langer,Mathias Kläui,Liza Herrera Diez,Gerhard Jakob Appl. Phys. Lett. 124, 082408 (2024) Read the article → Natural formation of linear defect structures in MoS2  Pavel V. Lukashev,Timothy E. Kidd,Haley A. Harms,Colin Gorgen,Andrew J. Stollenwerk Appl. Phys. Lett. 124, 083103 (2024) Read the article → Promoting the carrier mobility of Nb2SiTe4 through cation coordination engineering  Weiwei Meng,Zhiguo Nie,Long Lin,Li Huang,Hao Yin,Yuhan Guo,Jijun Qian,Tingting Shi,Feng Hong,Mingzhu Long Appl. Phys. Lett. 124, 083104 (2024) Read the article → Fully discrete model of kinetic ion-induced electron emission from metal surfaces  Jorge Fernandez-Coppel,Richard Wirz,Jaime Marian J. Appl. Phys. 135, 083301 (2024) Read the article → Spin-torque nano-oscillator based on two in-plane magnetized synthetic ferrimagnets  E. Monteblanco,F. Garcia-Sanchez,M. Romera,D. Gusakova,L. D. Buda-Prejbeanu,U. Ebels J. Appl. Phys. 135, 083901 (2024) Read the article → Manipulation of magnetic anisotropy of 2D magnetized graphene by ferroelectric In2Se3  Rui-Qi Wang,Tian-Min Lei,Yue-Wen Fang J. Appl. Phys. 135, 083902 (2024) Read the article → Calculating high-pressure vibrational frequencies analytically with the extended hydrostatic compression force field approach  Rahel Weiß,Felix Zeller,Tim Neudecker J. Chem. Phys. 160, 084101 (2024) Read the article → How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?  Rajendra R. Zope,Yoh Yamamoto,Tunna Baruah J. Chem. Phys. 160, 084102 (2024) Read the article → Linear electro-optic effect in strontium barium niobate: A first principles study  Sohm Apte,Alexander A. Demkov J. Appl. Phys. 135, 084102 (2024) Read the article → Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics    Zhan Tong Zhang,Jiří J. L. Vaníček J. Chem. Phys. 160, 084103 (2024) Read the article → Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)  John J. Determan,Angela K. Wilson J. Chem. Phys. 160, 084105 (2024) Read the article → Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method  Yixiang Cao,Mathew D. Halls,Richard A. Friesner J. Chem. Phys. 160, 084106 (2024) Read the article → Optical properties and exciton transfer between N-heterocyclic carbene iridium(III) complexes for blue light-emitting diode applications from first principles    Irina V. Lebedeva,Joaquim Jornet-Somoza J. Chem. Phys. 160, 084107 (2024) Read the article → Accurate estimates of dynamical statistics using memory  Chatipat Lorpaiboon,Spencer C. Guo,John Strahan,Jonathan Weare,Aaron R. Dinner J. Chem. Phys. 160, 084108 (2024) Read the article → Vibrational state-specific nonadiabatic photodissociation dynamics of OCS+ via A2Π1/2 (ν1 0 ν3) states  Yaling Wang,Yunfan Zhao,Ning Zhang,Wenxin Wang,Liru Hu,Chang Luo,Daofu Yuan,Xiaoguo Zhou,David H. Parker,Xueming Yang,Xingan Wang J. Chem. Phys. 160, 084301 (2024) Read the article → A new generation of effective core potentials: Selected lanthanides and heavy elements  Haihan Zhou,Benjamin Kincaid,Guangming Wang,Abdulgani Annaberdiyev,Panchapakesan Ganesh,Lubos Mitas J. Chem. Phys. 160, 084302 (2024) Read the article → Adiabatic ionization energies of RuC, RhC, OsC, IrC, and PtC  Dakota M. Merriles,Yexalen Barrera-Casas,Annie S. Knapp,Michael D. Morse J. Chem. Phys. 160, 084303 (2024) Read the article → Nonreciprocal microwave-optical entanglement in a magnon-based hybrid system  Qianjun Zheng,Wenxue Zhong,Guangling Cheng,Aixi Chen J. Appl. Phys. 135, 084401 (2024) Read the article → Connection between partial pressure, volatility, and the Soret effect elucidated using simulations of nonideal supercritical fluid mixtures  Brandon Fields,Patrick K. Schelling J. Chem. Phys. 160, 084501 (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. 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