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September 2021

Quantum Chemistry

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Modal analysis of free archtop guitar top plates 

Davide Salvi, Sebastian Gonzalez, Fabio Antonacci, and Augusto Sarti

The Journal of the Acoustical Society of America 150, 1505 (2021)

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Molecular docking simulations of hemoglobin with acrylamide and its interference compounds in coffee sample: A preliminary study of biosensor application 

A. Ainun, M. A. F. Nasution, A. Umar, and T. A. Ivandini

AIP Conference Proceedings 2370, 020033 (2021)

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Synthesis and molecular docking studies of chalcones derivatives as potential antimalarial agent 

Nurlaili, Helvina Saputri, Sri Zulfiza Nasution, Rahmiwati Hilma, and Jufrizal Syahri

AIP Conference Proceedings 2370, 070003 (2021)

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Exploration of FDA-approved drug interactions with SARS-CoV2 main protease using structure-based virtual screening and MM-GBSA binding free energy methods 

Fredy Z. Saudale

AIP Conference Proceedings 2370, 070005 (2021)

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Effect of configuration-dependent multi-body forces on interconversion kinetics of a chiral tetramer model 

Nikolai D. Petsev, Frank H. Stillinger, and Pablo G. Debenedetti

J. Chem. Phys. 155, 084105 (2021)

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Ab initio symmetric quasi-classical approach to investigate molecular Tully models 

Braden M. Weight, Arkajit Mandal, and Pengfei Huo

J. Chem. Phys. 155, 084106 (2021)

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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities 

Julien Guthmuller

J. Chem. Phys. 155, 084107 (2021)

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Ionization potentials for the H2CO trimer 

Gabriel L. C. de Souza, and Kirk A. Peterson

J. Chem. Phys. 155, 084304 (2021)

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Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics 

Sarah Mapplebeck, Jonathan Booth, and Dmitrii Shalashilin

J. Chem. Phys. 155, 085101 (2021)

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Ion beam etching dependence of spin–orbit torque memory devices with switching current densities reduced by Hf interlayers   

Haowen Ren, Shih-Yu Wu, Jonathan Z. Sun, and Eric E. Fullerton

APL Materials 9, 091101 (2021)

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First-principles study of the Kohn anomaly in TaTe4 

Fei-Hu Liu, Wei Fu, Ying-Hua Deng, Zi-Bo Yuan, and Li-Na Wu

Appl. Phys. Lett. 119, 091901 (2021)

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Accessible information of a general quantum Gaussian ensemble 

A. S. Holevo

J. Math. Phys. 62, 092201 (2021)

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Ion core effect on scattering processes in dense plasmas 

T. S. Ramazanov, S. K. Kodanova, M. M. Nurusheva, and M. K. Issanova

Physics of Plasmas 28, 092702 (2021)

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Global existence and singularity of Hill’s lunar problem with strong potential 

Yanxia Deng, and Slim Ibrahim

J. Math. Phys. 62, 092901 (2021)

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Broadband complex permittivity and conductivity measurements in the millimeter-wave bands over variable temperatures using a balanced-type circular disk resonator 

Y. Kato, and M. Horibe

Appl. Phys. Lett. 119, 092902 (2021)

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Many-body quantum chaos and dual-unitarity round-a-face   

Tomaž Prosen

Chaos 31, 093101 (2021)

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Experimental diagnosis of electron density and temperature in capacitively coupled argon plasmas: Triple-frequency discharges and two-dimensional spatial distributions 

Jidun Wu, Hao Zheng, Yanfei Wang, Qilu Cao, Fengzhu Zhou, Jiaojiao Zhang, and Xiaojiang Huang

Physics of Plasmas 28, 093501 (2021)

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Numerical profile correction of microwave cavity resonance spectroscopy measurements of the electron density in low-pressure discharges 

T. J. A. Staps, B. Platier, D. Mihailova, P. Meijaard, and J. Beckers

Review of Scientific Instruments 92, 093504 (2021)

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Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method 

Azat O. Tipeev, José P. Rino, and Edgar D. Zanotto

J. Chem. Phys. 155, 094101 (2021)

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Room temperature magnetoelectric coupling in Pb(Fe1/2Nb1/2)O3 by counterbalancing imbalanced spin moments through spin canting 

Jae-Hyeon Cho, Ju-Hyeon Lee, Haeseong Jang, Nyun Jong Lee, Woo-Seok Kang, Geon-Tae Hwang, Sanghoon Kim, Min Gyu Kim, and Wook Jo

Journal of Applied Physics 130, 094101 (2021)

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A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy 

Evan Pretti, and M. Scott Shell

J. Chem. Phys. 155, 094102 (2021)

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Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: A surface hopping approach 

Probal Nag, Neethu Anand, and Sivaranjana Reddy Vennapusa

J. Chem. Phys. 155, 094301 (2021)

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Theoretical analysis of structures and electronic spectra of molecular colloidal cadmium sulfide clusters and nanoplatelets 

Kiet A. Nguyen, Ruth Pachter, and Paul N. Day

J. Chem. Phys. 155, 094302 (2021)

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Holmium (Ho) oxide, carbide, and dioxide cation bond energies and evaluation of the Ho + O HoO+ + e chemi-ionization reaction enthalpy 

Cameron J. Owen, JungSoo Kim, and P. B. Armentrout

J. Chem. Phys. 155, 094303 (2021)

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A comparative study of structural, electronic, and optical properties of thiolated gold clusters with icosahedral vs face-centered cubic cores 

Maho Miyamoto, Tetsuya Taketsugu, and Takeshi Iwasa

J. Chem. Phys. 155, 094304 (2021)

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Enhancement of Curie temperature and reorientation of spin in doped Cr2Si2Te6   

Xiao Liu, Zhong-Yi Wang, Da-Yong Liu, and Liang-Jian Zou

AIP Advances 11, 095002 (2021)

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Fingerprint building and positioning based on wireless sensor networks for underground 

Lizhen Cui, Yong Yang, QiaoLi Wang, FanFei Xu, and Qianqian Guo

Review of Scientific Instruments 92, 095004 (2021)

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Bubble lifetimes in DNA gene promoters and their mutations affecting transcription 

M. Hillebrand, G. Kalosakas, A. R. Bishop, and Ch. Skokos

J. Chem. Phys. 155, 095101 (2021)

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First-principles magnetic treatment of the uranium nitride (100) surface and effect on corrosion initiation   

Ember L. Sikorski, Brian J. Jaques, and Lan Li

Journal of Applied Physics 130, 095301 (2021)

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Vibronic coupling in light-harvesting complex II revisited   

Eric A. Arsenault, Addison J. Schile, David T. Limmer, and Graham R. Fleming

J. Chem. Phys. 155, 096101 (2021)

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Diffusion of gravity waves by random space inhomogeneities in pancake-ice fields. Theory and validation with wave buoys and synthetic aperture radar 

Piero Olla, Giacomo De Carolis, and Francesca De Santi

Physics of Fluids 33, 096601 (2021)

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On two approaches to the third-order solution of surface gravity waves 

Zhe Gao, Z. C. Sun, and S. X. Liang

Physics of Fluids 33, 097101 (2021)

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