Read the latest articles in Quantum Chemistry

AIP Publishing

Topic Alert

February 2022

Quantum Chemistry

My Settings

Optical transitions of neutral Mg in Mg-doped β-Ga2O3     

Suman Bhandari, John L. Lyons, Darshana Wickramaratne, and M. E. Zvanut

APL Materials 10, 021103 (2022)

Read the article →

Evaporation of liquid nanofilms: A minireview 

Kaixuan Zhang, Wei Fang, Cunjing Lv, and Xi-Qiao Feng

Physics of Fluids 34, 021302 (2022)

Read the article →





Three-dimensional non-hydrostatic model for dam-break flows 

Congfang Ai, Yuxiang Ma, Weiye Ding, Zhihua Xie, and Guohai Dong

Physics of Fluids 34, 022105 (2022)

Read the article →

Modulation of slippage at brine–oil interfaces by surfactants: The effects of surfactant density and tail length 

Seokgyun Ham, Arun K. Narayanan Nair, Shuyu Sun, and Rui Qiao

Physics of Fluids 34, 022106 (2022)

Read the article →

Interaction of Mg with the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide—An experimental and computational model study of the electrode–electrolyte interface in post-lithium batteries   

Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Groß, and R. Jürgen Behm

Journal of Vacuum Science & Technology A 40, 023204 (2022)

Read the article →

Molecular dynamics study of silicon atomic layer etching by chorine gas and argon ions     

Joseph R. Vella, David Humbird, and David B. Graves

Journal of Vacuum Science & Technology B 40, 023205 (2022)

Read the article →

Sulfur-enhanced dynamics of coinage metal(111) surfaces: Step edges versus terraces as locations for metal-sulfur complex formation   

Da-Jiang Liu, and James W. Evans

Journal of Vacuum Science & Technology A 40, 023205 (2022)

Read the article →

Magnetic transition behavior in epitaxial Fe47Rh47Pd6 films 

Hideo Sato, Neha Pachauri, Sahar Keshavarz, Chhatra R. Joshi, Hwachol Lee, Gary J. Mankey, and Patrick LeClair

Journal of Vacuum Science & Technology A 40, 023406 (2022)

Read the article →

Theoretical investigation of nitrogen-vacancy defects in silicon   

M. S. Potsidi, N. Kuganathan, S.-R. G. Christopoulos, N. V. Sarlis, A. Chroneos, and C. A. Londos

AIP Advances 12, 025112 (2022)

Read the article →

Study on effect of nanoparticles on boiling phase transition by using molecular dynamics simulation   

Yangjun Qin, Jin Zhao, Zhuolin Tang, and Yanbiao Wang

AIP Advances 12, 025214 (2022)

Read the article →

Molecular dynamics simulation of the shock response of materials: A tutorial 

Peng Wen, Gang Tao, Douglas E. Spearot, and Simon R. Phillpot

Journal of Applied Physics 131, 051101 (2022)

Read the article →

A general method for the development of diabatic spin–orbit models for multi-electron systems 

Fabian Fritsch, Thomas Weike, and Wolfgang Eisfeld

J. Chem. Phys. 156, 054115 (2022)

Read the article →

Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics 

Tomoaki Yagi, and Hirofumi Sato

J. Chem. Phys. 156, 054116 (2022)

Read the article →

Optimizing reaction coordinate by flux maximization in the transition path ensemble 

Wenjin Li

J. Chem. Phys. 156, 054117 (2022)

Read the article →

Mechanism for the rare fluctuation that powers protein conformational change 

Shanshan Wu, and Ao Ma

J. Chem. Phys. 156, 054119 (2022)

Read the article →

Effect of impurities from deposition precursors on the electronic properties of Si/SiO2 interfaces 

Hu Li, Kouji Inagaki, and Yoshitada Morikawa

Journal of Applied Physics 131, 055306 (2022)

Read the article →

Electronic excitations through the prism of mean-field decomposition techniques 

Janus J. Eriksen

J. Chem. Phys. 156, 061101 (2022)

Read the article →

Carrier localization in zero-dimensional and one-dimensional CdSe–CdS heterostructures 

Yannic U. Staechelin, Michael Deffner, Sonja Krohn, Christian Castillo Delgadillo, Jan Steffen Niehaus, and Holger Lange

J. Chem. Phys. 156, 061102 (2022)

Read the article →

Exploring solar cell materials with text-based machine learning 

Natural language process techniques read and predict solar cell data from literature.

Ashley Piccone

Scilight 2022, 061106 (2022)

Read the article →

Simulations shed light on key process in semiconductor device manufacturing 

Classical molecular dynamics reveal intricacies of silicon atomic layer etching process with alternating exposure to chlorine gas and argon ions

Ben Ikenson

Scilight 2022, 061109 (2022)

Read the article →

Line-length-dependent dislocation glide in refractory multi-principal element alloys   

Shuozhi Xu, Wu-Rong Jian, Yanqing Su, and Irene J. Beyerlein

Appl. Phys. Lett. 120, 061901 (2022)

Read the article →

Tuning of circular photogalvanic effect of surface states in the topological insulator Sb2Te3 via structural deformation 

Wenyi Wu, Jinling Yu, Yuying Jiang, Xiaolin Zeng, Yonghai Chen, Yu Liu, Chunming Yin, Shuying Cheng, Yunfeng Lai, Ke He, and Qikun Xue

Appl. Phys. Lett. 120, 062407 (2022)

Read the article →

Computational analysis of transient XMCD sum rules for laser pumped systems: When do they fail? 

S. Sharma, S. Shallcross, P. Elliott, S. Eisebitt, C. von Korff Schmising, and J. K. Dewhurst

Appl. Phys. Lett. 120, 062409 (2022)

Read the article →

Stretching ReS2 along different crystal directions: Anisotropic tuning of the vibrational and optical responses     

Hao Li, Der-Yuh Lin, Anna Di Renzo, Sergio Puebla, Riccardo Frisenda, Xuetao Gan, Jorge Quereda, Yong Xie, Abdullah M. Al-Enizi, Ayman Nafady, and Andres Castellanos-Gomez

Appl. Phys. Lett. 120, 063101 (2022)

Read the article →

Robust valley polarization induced by super-exchange effects in HfNX (X = Cl, Br, I)/FeCl2 two-dimensional ferrovalley heterostructures 

R. J. Sun, J. J. Lu, X. W. Zhao, G. C. Hu, X. B. Yuan, and J. F. Ren

Appl. Phys. Lett. 120, 063103 (2022)

Read the article →





Compact topological waveguide for acoustic enhanced directional radiation 

Shuaishuai Tong, Chunyu Ren, and Jun Tao

Appl. Phys. Lett. 120, 063504 (2022)

Read the article →

Computation-assisted performance optimization for photoelectrochemical photoelectrodes 

Xiao Jiang, Xu Cheng, Zemin Zhang, Tao Chen, Kun Tao, and Weihua Han

Appl. Phys. Lett. 120, 063901 (2022)

Read the article →

Electrical detection of TV2a-type silicon vacancy spin defect in 4H-SiC MOSFETs 

Yuta Abe, Akihumi Chaen, Mitsuru Sometani, Shinsuke Harada, Yuichi Yamazaki, Takeshi Ohshima, and Takahide Umeda

Appl. Phys. Lett. 120, 064001 (2022)

Read the article →

Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon 

D. Bissuel, T. Albaret, and T. A. Niehaus

J. Chem. Phys. 156, 064101 (2022)

Read the article →

Segmented correlation consistent basis sets for the 4d and 5d transition metals 

George Schoendorff, and Jerry A. Boatz

J. Chem. Phys. 156, 064102 (2022)

Read the article →

Quintic-scaling rank-reduced coupled cluster theory with single and double excitations 

Michał Lesiuk

J. Chem. Phys. 156, 064103 (2022)

Read the article →

A nearsighted force-training approach to systematically generate training data for the machine learning of large atomic structures 

Cheng Zeng, Xi Chen, and Andrew A. Peterson

J. Chem. Phys. 156, 064104 (2022)

Read the article →

Effect of interfacial atomic mixing on the thermal conductivity of multi-layered stacking structure 

Yingguang Liu, Xinqiang Xue, Guoliang Ren, and Aleksandr Chernatynskiy

Journal of Applied Physics 131, 064301 (2022)

Read the article →

Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes 

Peter M. Felker, and Zlatko Bačić

J. Chem. Phys. 156, 064301 (2022)

Read the article →

Do any types of double-hybrid models render the correct order of excited state energies in inverted singlet–triplet emitters? 

Mojtaba Alipour, and Tahereh Izadkhast

J. Chem. Phys. 156, 064302 (2022)

Read the article →

Size-dependent reactivity of rhodium deuteride cluster anions Rh3Dn (n = 0–3) toward dinitrogen: The prominent role of σ donation 

Xin Cheng, Zi-Yu Li, Li-Hui Mou, Gong-Ping Wei, Qing-Yu Liu, and Sheng-Gui He

J. Chem. Phys. 156, 064303 (2022)

Read the article →

Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloids 

Saswati Ganguly, Gaurav Prakash Shrivastav, Shang-Chun Lin, Johannes Häring, Rudolf Haussmann, Gerhard Kahl, Martin Oettel, and Matthias Fuchs

J. Chem. Phys. 156, 064501 (2022)

Read the article →

Yielding transition of a two dimensional glass former under athermal cyclic shear deformation 

Himangsu Bhaumik, Giuseppe Foffi, and Srikanth Sastry

J. Chem. Phys. 156, 064502 (2022)

Read the article →

Phase diagram of the NaCl–water system from computer simulations 

V. Bianco, M. M. Conde, C. P. Lamas, E. G. Noya, and E. Sanz

J. Chem. Phys. 156, 064505 (2022)

Read the article →

Surface steps dominate the water formation on Pd(111) surfaces   

Elisabeth M. Dietze, Lin Chen, and Henrik Grönbeck

J. Chem. Phys. 156, 064701 (2022)

Read the article →

Spectroscopic signatures of plasmon-induced charge transfer in gold nanorods 

Stephen A. Lee, Behnaz Ostovar, Christy F. Landes, and Stephan Link

J. Chem. Phys. 156, 064702 (2022)

Read the article →

Impact of confinement and polarizability on dynamics of ionic liquids     

Johannes Gäding, Gabriele Tocci, Mark Busch, Patrick Huber, and Robert H. Meißner

J. Chem. Phys. 156, 064703 (2022)

Read the article →

Unsupervised machine learning for solar cell materials from the literature     

Lei Zhang, and Mu He

Journal of Applied Physics 131, 064902 (2022)

Read the article →

Molecular descriptors suggest stapling as a strategy for optimizing membrane permeability of cyclic peptides 

Jianguo Li, Srinivasaraghavan Kannan, Pietro Aronica, Christopher J. Brown, Anthony W. Partridge, and Chandra S. Verma

J. Chem. Phys. 156, 065101 (2022)

Read the article →

Kohler’s rule and anisotropic Berry-phase effect in nodal-line semimetal ZrSiSe 

Jiangpeng Song, Jian Wang, Yihao Wang, Lei Zhang, Meng Song, Zhihao Li, Liang Cao, Dayong Liu, and Yimin Xiong

Journal of Applied Physics 131, 065106 (2022)

Read the article →

Phase transitions and superconductivity in ternary hydride Li2SiH6 at high pressures 

Sixuan Wu, Bin Li, Zhi Chen, Yu Hou, Yan Bai, Xiaofeng Hao, Yeqian Yang, Shengli Liu, Jie Cheng, and Zhixiang Shi

Journal of Applied Physics 131, 065901 (2022)

Read the article →

Shock-induced spallation in a nanocrystalline high-entropy alloy: An atomistic study 

Daniel Thürmer, and Nina Gunkelmann

Journal of Applied Physics 131, 065902 (2022)

Read the article →

Erratum: “Thermodynamics of supercooled and stretched water: Unifying two-structure description and liquid-vapor spinodal” [J. Chem. Phys. 151, 034503 (2019)] 

Frédéric Caupin, and Mikhail A. Anisimov

J. Chem. Phys. 156, 069902 (2022)

Read the article →

Erratum: “Accurate semiempirical potential energy curves for the a3Σ+-state of NaCs, KCs, and RbCs” [J. Chem. Phys. 154, 154304 (2021)] 

M. Schwarzer, and J. Peter Toennies

J. Chem. Phys. 156, 069903 (2022)

Read the article →





More Articles Related to this Topic→
AIP Publishing

Follow us on social media!

Copyright © 2022 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.