Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2023 Quantum Chemistry MY SETTINGS > Semi-Empirical model to retrieve finite temperature terahertz absorption spectra using Morse potential  Huifang Ma, Yanzhao Yang, Heng Jing, Wanshun Jiang, Wenyue Guo, and Hao Ren Chinese Journal of Chemical Physics 36, 15 (2023) Read the article → Ultrafast spectroscopic study on non-adiabatic UV protection mechanism of hemicyanines    Ming-shui Zhang, Ya Chu, Zibo Wu, Yu-rong Guo, Ya-nan Shi, Chao Wang, Meng-qi Wang, Ying-qian Zhong, Hao-yue Zhang, Ya-nan Wang, Jun Wang, and Guang-jiu Zhao Chinese Journal of Chemical Physics 36, 25 (2023) Read the article → Rovibronic spectrum of PbS in 19520–22900 cm−1  Yini Chen, Ben Chen, Jinping Yin, and Hailing Wang Chinese Journal of Chemical Physics 36, 35 (2023) Read the article → Use of low frequency Raman bands to identify non-planar deformation of Ni(II) meso-tetraphenylporphyrin induced by axial ligands  Shen-hao Wang, Muhammad Muhammad, and Qing Huang Chinese Journal of Chemical Physics 36, 57 (2023) Read the article → Molecular dynamics simulation of typical molecular ferroelectrics based on polarized crystal charge model    Ruining Wang, Feng Xu, Xiongfei Gui, and Yongle Li Chinese Journal of Chemical Physics 36, 75 (2023) Read the article → Atomistic mechanisms for catalytic transformations of NO to NH3, N2O, and N2 by Pd  Peiping Yu, Yu Wu, Hao Yang, Miao Xie, William A. Goddard, and Tao Cheng Chinese Journal of Chemical Physics 36, 94 (2023) Read the article → A machine learning framework for elastic constants predictions in multi-principal element alloys    Nathan Linton, and Dilpuneet S. Aidhy APL Machine Learning 1, 016109 (2023) Read the article → Intelligent approach to automate a system for simulation of nanomaterials  Jival Jenson, Mausumi Goswami, and Varun Sharman AIP Conference Proceedings 2690, 020035 (2023) Read the article → Ab initio materials design of superconductivity in d9 nickelates    Motoharu Kitatani, Yusuke Nomura, Motoaki Hirayama, and Ryotaro Arita APL Materials 11, 030701 (2023) Read the article → Impact of organic amine cations on photoluminescence and magnetic properties in Dion-Jacobson hybrid manganese halide perovskites    Debendra Prasad Panda, Diptikanta Swain, and Sundaresan Athinarayanan APL Materials 11, 031114 (2023) Read the article → Effect of inter-pore interference on liquid evaporation rates from nanopores by direct simulation Monte Carlo  Ran Li, Ziqing Yan, and Guodong Xia Physics of Fluids 35, 032015 (2023) Read the article → Phase equilibria and interface properties of hydrocarbon propellant–oxygen mixtures in the transcritical regime  Isabel Nitzke, Rolf Stierle, Simon Stephan, Michael Pfitzner, Joachim Gross, and Jadran Vrabec Physics of Fluids 35, 032117 (2023) Read the article → Smoothed particle hydrodynamics study of a heaving point absorber in various waves using wave tank and calm-water models  Kaveh Soleimani, Mohammad Javad Ketabdari, and Ataollah Gharechae Physics of Fluids 35, 033116 (2023) Read the article → Determining spectral response of the National Ignition Facility particle time of flight diagnostic to x rays  B. Reichelt, N. Kabadi, J. Pearcy, M. Gatu Johnson, S. Dannhoff, B. Lahmann, J. Frenje, C. K. Li, G. Sutcliffe, J. Kunimune, R. Petrasso, H. Sio, A. Moore, E. Mariscal, and E. Hartouni Review of Scientific Instruments 94, 033510 (2023) Read the article → Toward the realization of a primary low-pressure standard using a superconducting microwave resonator      P. Gambette, R. M. Gavioso, D. Madonna Ripa, M. D. Plimmer, F. Sparasci, and L. Pitre Review of Scientific Instruments 94, 035112 (2023) Read the article → Hard-breakable Ohmic contact in 2D CrSi2N4-metal heterostructures: A DFT study    Yukai Zhang, Jiayou Chen, Chuanjun Dou, Yumeng Jiang, Xiangjiu Zhu, Xinying Li, Donglai Han, Enliang Chen, Xin Qu, and Shuo Yang AIP Advances 13, 035127 (2023) Read the article → Comparative study on surface oxygenation and widening of carbon fibers made electrochemical electrodes      Hsin-Jung Tsai, I-Hsuan Liao, Yung-Kai Yang, Ding-Jyun Huang, and Wen-Kuang Hsu AIP Advances 13, 035227 (2023) Read the article → Low electron density channel revealed in the plasma layer of hypersonic vehicle under a novel magnetic control  Xiaojing Zheng, Siyao Chen, and Ke Jin Physics of Fluids 35, 036118 (2023) Read the article → Comment on "Spin- and angle-resolved inverse photoemission setup with spin orientation independent from electron incidence angle" [Rev. Sci. Instrum. 93, 093904 (2022)]  Markus Donath, Fabian Schöttke, and Peter Krüger Review of Scientific Instruments 94, 037101 (2023) Read the article → A two-layer viscous Boussinesq-type model for surface waves: Derivation, analysis, numerical implementation, and verification  Hao Sun, Yang Zhao, Zhongbo Liu, and Yong Liu Physics of Fluids 35, 037126 (2023) Read the article → Carrier and thickness mediated ferromagnetism in chiral magnet Mn1/3TaS2 nanoflakes  Meri Algarni, Hongwei Zhang, Guolin Zheng, Jianhui Zhou, Cheng Tan, Sultan Albarakati, James Partridge, Edwin L. H. Mayes, Lawrence Farrar, Yuyan Han, Min Wu, Xiangde Zhu, Jin Tang, Wensen Wei, Wenshuai Gao, Wei Ning, Mingliang Tian, and Lan Wang Journal of Applied Physics 133, 113902 (2023) Read the article → Efficient Langevin and Monte Carlo sampling algorithms: The case of field-theoretic simulations  Bart Vorselaars J. Chem. Phys. 158, 114117 (2023) Read the article → Electronic Born–Oppenheimer approximation in nuclear-electronic orbital dynamics  Tao E. Li, and Sharon Hammes-Schiffer J. Chem. Phys. 158, 114118 (2023) Read the article → Efficient quantum analytic nuclear gradients with double factorization    Edward G. Hohenstein, Oumarou Oumarou, Rachael Al-Saadon, Gian-Luca R. Anselmetti, Maximilian Scheurer, Christian Gogolin, and Robert M. Parrish J. Chem. Phys. 158, 114119 (2023) Read the article → Further investigations into a Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals: Multipole correction, OSV extrapolation, and critical assessment  Ondřej Demel, Michael J. Lecours, and Marcel Nooijen J. Chem. Phys. 158, 114120 (2023) Read the article → Broken bond models, magic-sized clusters, and nucleation theory in nanoparticle synthesis  Howard Weatherspoon, and Baron Peters J. Chem. Phys. 158, 114306 (2023) Read the article → Cooperative hydrogen bonding in thiazole⋯(H2O)2 revealed by microwave spectroscopy    Eva Gougoula, Charlotte N. Cummings, Yugao Xu, Tao Lu, Gang Feng, and Nicholas R. Walker J. Chem. Phys. 158, 114307 (2023) Read the article → Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer  H. Leboucher, A. Simon, and M. Rapacioli J. Chem. Phys. 158, 114308 (2023) Read the article → Allosteric regulation of β-reaction stage I in tryptophan synthase upon the α-ligand binding    Shingo Ito, Kiyoshi Yagi, and Yuji Sugita J. Chem. Phys. 158, 115101 (2023) Read the article → Ion concentration assumptions break down in nanofluidic devices  Narrow channels do not hold the same ion concentration as the larger reservoirs they connect. Ashley Piccone Scilight 2023, 121105 (2023) Read the article → How to validate machine-learned interatomic potentials      Joe D. Morrow, John L. A. Gardner, and Volker L. Deringer J. Chem. Phys. 158, 121501 (2023) Read the article → Stacking- and strain-dependent magnetism in Janus CrSTe bilayer  Qiu-Qiu Li, Wen-Wen Liu, Zhong-Ke Ding, Hui Pan, Xuan-Hao Cao, Wei-Hua Xiao, Nan-Nan Luo, Jiang Zeng, Li-Ming Tang, Bo Li, Ke-Qiu Chen, and Xi-Dong Duan Appl. Phys. Lett. 122, 121902 (2023) Read the article → Acceptor and compensating donor doping of single crystalline SnO (001) films grown by molecular beam epitaxy and its perspectives for optoelectronics and gas-sensing    Kingsley Egbo, Jonas Lähnemann, Andreas Falkenstein, Joel Varley, and Oliver Bierwagen Appl. Phys. Lett. 122, 122101 (2023) Read the article → Nanoscale thermal interface rectification in the quantum regime  Jinghang Dai, and Zhiting Tian Appl. Phys. Lett. 122, 122204 (2023) Read the article → Thermal stability of non-collinear antiferromagnetic Mn3Sn nanodot    Yuma Sato, Yutaro Takeuchi, Yuta Yamane, Ju-Young Yoon, Shun Kanai, Jun'ichi Ieda, Hideo Ohno, and Shunsuke Fukami Appl. Phys. Lett. 122, 122404 (2023) Read the article → Strain-induced massless Dirac fermion state of the molecular conductor α-(BEDT-TTF)2I3  Yoshitaka Kawasugi, Haruto Suzuki, Hiroshi M. Yamamoto, Reizo Kato, and Naoya Tajima Appl. Phys. Lett. 122, 123102 (2023) Read the article → Dithioester-terminated copolymers with simultaneous high dielectric constant and breakdown strength for energy storage  Yang Feng, Mingru Li, Kai Shang, Huan Niu, Guanghao Qu, Guanghao Lu, and Shengtao Li Appl. Phys. Lett. 122, 123902 (2023) Read the article → Regularized Bennett and Zwanzig free energy estimators  S. Decherchi, G. Ciccotti, and A. Cavalli J. Chem. Phys. 158, 124101 (2023) Read the article → A "moment-conserving" reformulation of GW theory      Charles J. C. Scott, Oliver J. Backhouse, and George H. Booth J. Chem. Phys. 158, 124102 (2023) Read the article → The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials    Emanuel Hupf, Florian Kleemiss, Tobias Borrmann, Rumpa Pal, Joanna M. Krzeszczakowska, Magdalena Woińska, Dylan Jayatilaka, Alessandro Genoni, and Simon Grabowsky J. Chem. Phys. 158, 124103 (2023) Read the article → The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework  Manuel Pérez-Escribano, Joanna Jankowska, Giovanni Granucci, and Daniel Escudero J. Chem. Phys. 158, 124104 (2023) Read the article → Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes  Enrique M. Cabaleiro-Lago, Berta Fernández, Roberto Rodríguez-Fernández, Jesús Rodríguez-Otero, and Saulo A. Vázquez J. Chem. Phys. 158, 124105 (2023) Read the article → Path separation of dissipation-corrected targeted molecular dynamics simulations of protein–ligand unbinding    Steffen Wolf, Matthias Post, and Gerhard Stock J. Chem. Phys. 158, 124106 (2023) Read the article → Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding    Denis Maag, Josua Böser, Henryk A. Witek, Ben Hourahine, Marcus Elstner, and Tomáš Kubař J. Chem. Phys. 158, 124107 (2023) Read the article → Simulating two-dimensional correlation spectroscopies with third-order infrared and fifth-order infrared–Raman processes of liquid water      Hideaki Takahashi, and Yoshitaka Tanimura J. Chem. Phys. 158, 124108 (2023) Read the article → Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations    Cintia P. Lamas, Eduardo Sanz, Carlos Vega, and Eva G. Noya J. Chem. Phys. 158, 124109 (2023) Read the article → Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states  Jinzhe Zeng, Yujun Tao, Timothy J. Giese, and Darrin M. York J. Chem. Phys. 158, 124110 (2023) Read the article → A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86    Stefan Grimme, Marcel Müller, and Andreas Hansen J. Chem. Phys. 158, 124111 (2023) Read the article → A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group  Meng Huang, and Francesco A. Evangelista J. Chem. Phys. 158, 124112 (2023) Read the article → On the unusual Stokes shift in the smallest PPE dendrimer building block: Role of the vibronic symmetry on the band origin?  Joachim Galiana, and Benjamin Lasorne J. Chem. Phys. 158, 124113 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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 Scitation. 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@scitation.org. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.