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March 2023

Quantum Chemistry

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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Intelligent approach to automate a system for simulation of nanomaterials 

Jival Jenson, Mausumi Goswami, and Varun Sharman

AIP Conference Proceedings 2690, 020035 (2023)

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Ab initio materials design of superconductivity in d9 nickelates   

Motoharu Kitatani, Yusuke Nomura, Motoaki Hirayama, and Ryotaro Arita

APL Materials 11, 030701 (2023)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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Efficient Langevin and Monte Carlo sampling algorithms: The case of field-theoretic simulations 

Bart Vorselaars

J. Chem. Phys. 158, 114117 (2023)

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Electronic Born–Oppenheimer approximation in nuclear-electronic orbital dynamics 

Tao E. Li, and Sharon Hammes-Schiffer

J. Chem. Phys. 158, 114118 (2023)

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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)

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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)

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Broken bond models, magic-sized clusters, and nucleation theory in nanoparticle synthesis 

Howard Weatherspoon, and Baron Peters

J. Chem. Phys. 158, 114306 (2023)

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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)

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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)

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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)

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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)

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How to validate machine-learned interatomic potentials     

Joe D. Morrow, John L. A. Gardner, and Volker L. Deringer

J. Chem. Phys. 158, 121501 (2023)

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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)

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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)

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Nanoscale thermal interface rectification in the quantum regime 

Jinghang Dai, and Zhiting Tian

Appl. Phys. Lett. 122, 122204 (2023)

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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)

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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)

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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)

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Regularized Bennett and Zwanzig free energy estimators 

S. Decherchi, G. Ciccotti, and A. Cavalli

J. Chem. Phys. 158, 124101 (2023)

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A “moment-conserving” reformulation of GW theory     

Charles J. C. Scott, Oliver J. Backhouse, and George H. Booth

J. Chem. Phys. 158, 124102 (2023)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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