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August 2022

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Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer 

Fernando D. Vila, John J. Rehr, Himadri Pathak, Bo Peng, Ajay Panyala, Erdal Mutlu, Nicholas P. Bauman, and Karol Kowalski

J. Chem. Phys. 157, 044101 (2022)

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Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura–Oosawa model   

Viktor Klippenstein, and Nico F. A. van der Vegt

J. Chem. Phys. 157, 044103 (2022)

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Theory of magnetic-field effect on trions in two-dimensional materials 

Yao-Wen Chang, and Yia-Chung Chang

J. Chem. Phys. 157, 044104 (2022)

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Anisotropic atomistic shock response mechanisms of aramid crystals 

Emily J. Gurniak, Subodh C. Tiwari, Sungwook Hong, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, and Paulo S. Branicio

J. Chem. Phys. 157, 044105 (2022)

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Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations 

Terrence L. Stahl, Samragni Banerjee, and Alexander Yu. Sokolov

J. Chem. Phys. 157, 044106 (2022)

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Direct comparison of molecular-beam vs liquid-phase pump–probe and two-dimensional spectroscopy on the example of azulene   

Hans-Peter Solowan, Pavel Malý, and Tobias Brixner

J. Chem. Phys. 157, 044201 (2022)

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Spectroscopic identification and characterization of the aluminum methylene (AlCH2) free radical 

Fumie X. Sunahori, Tony C. Smith, and Dennis J. Clouthier

J. Chem. Phys. 157, 044301 (2022)

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Radiative cooling rates of substituted PAH ions 

Boxing Zhu, James N. Bull, MingChao Ji, Henning Zettergren, and Mark H. Stockett

J. Chem. Phys. 157, 044303 (2022)

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Velocity map imaging spectroscopy of C2H and C2D: A benchmark study of vibronic coupling interactions 

Benjamin A. Laws, Zachariah D. Levey, Andrei Sanov, John F. Stanton, Timothy W. Schmidt, and Stephen T. Gibson

J. Chem. Phys. 157, 044305 (2022)

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Formation and relaxation of K−2 and K−2V double-core-hole states in n-butane 

D. Koulentianos, V. Carravetta, R. C. Couto, J. Andersson, A. Hult Roos, R. J. Squibb, M. Wallner, J. H. D. Eland, M. Simon, H. Ågren, and R. Feifel

J. Chem. Phys. 157, 044306 (2022)

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Annealing glasses by cyclic shear deformation 

Pallabi Das, Anshul D. S. Parmar, and Srikanth Sastry

J. Chem. Phys. 157, 044501 (2022)

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Effect of fluids on the critical energy release rate of typical components in shale and andesite by molecular simulations 

Tianhao Wu, and Abbas Firoozabadi

J. Chem. Phys. 157, 044701 (2022)

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The N3/TiO2 interfacial structure is dependent on the pH conditions during sensitization 

Yusef R. Farah, and Amber T. Krummel

J. Chem. Phys. 157, 044702 (2022)

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Intermolecular forces at ice and water interfaces: Premelting, surface freezing, and regelation 

Juan Luengo-Márquez, Fernando Izquierdo-Ruiz, and Luis G. MacDowell

J. Chem. Phys. 157, 044704 (2022)

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Molecular basis of secondary relaxation in stiff-chain glassy polymers 

Thomas Weldeghiorghis, Manmilan Singh, and Jacob Schaefer

J. Chem. Phys. 157, 044901 (2022)

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Understanding interfacial energy structures in organic solar cells using photoelectron spectroscopy: A review   

Ju Hwan Kang, Jin Hee Lee, Bright Walker, Jung Hwa Seo, and Gap Soo Chang

Journal of Applied Physics 132, 050701 (2022)

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Deciphering the structure-photoluminescence correlation at small-tilt-angle grain boundaries in monolayer WS2 

Fuchen Hou, Yubo Zhang, Daiyue Li, Liangyu Che, and Junhao Lin

Appl. Phys. Lett. 121, 051104 (2022)

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Band alignment of monolayer MoS2/4H-SiC heterojunction via first-principles calculations and x-ray photoelectron spectroscopy 

Bangyao Mao, Xiurui Lv, Guijuan Zhao, Shu'an Xing, Jinjin Tang, Heyuan Huang, Guipeng Liu, and Yong Gao

Appl. Phys. Lett. 121, 051601 (2022)

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Metal contacts with Moire interfaces on WSe2 for ambipolar applications 

Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo, and John Robertson

Appl. Phys. Lett. 121, 051602 (2022)

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Symmetry breaking induced bandgap opening in epitaxial germanene on WSe2 

Qilong Wu, Meysam Bagheri Tagani, Qiwei Tian, Sahar Izadi Vishkayi, Li Zhang, Long-Jing Yin, Yuan Tian, Lijie Zhang, and Zhihui Qin

Appl. Phys. Lett. 121, 051901 (2022)

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Anisotropic dielectric function, direction dependent bandgap energy, band order, and indirect to direct gap crossover in α-(AlxGa1−x)2O3 () 

Matthew Hilfiker, Ufuk Kilic, Megan Stokey, Riena Jinno, Yongjin Cho, Huili Grace Xing, Debdeep Jena, Rafał Korlacki, and Mathias Schubert

Appl. Phys. Lett. 121, 052101 (2022)

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Structure and stability of van der Waals layered group-IV monochalcogenides   

Sri Ranga Jai Likith, and Cristian V. Ciobanu

Journal of Vacuum Science & Technology A 40, 052202 (2022)

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Selective electronic excitations in nearly half-metallic Heusler alloy NiFeMnSn—A Raman spectroscopic study 

Kousik Bera, Supratik Mukherjee, M. Mukadam, Subrata Mondal, M. K. Firoz, G. Vaitheeswaran, Anushree Roy, and S. M. Yusuf

Appl. Phys. Lett. 121, 052404 (2022)

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Reliability and resistance projections for rhodium and iridium interconnects from first-principles 

Nicholas A. Lanzillo, and Daniel C. Edelstein

Journal of Vacuum Science & Technology B 40, 052801 (2022)

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Impact of compositional disorder on electron migration in lutetium–yttrium oxyorthosilicate scintillator 

Y. Talochka, A. Vasil'ev, M. Korzhik, and G. Tamulaitis

Journal of Applied Physics 132, 053101 (2022)

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Phononic quadratic nodal lines of different types in Li2NaN 

Tie Yang, Qijia Gu, Peng Wang, Zhimin Wu, and Zeying Zhang

Appl. Phys. Lett. 121, 053102 (2022)

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Theoretical prediction of Curie temperature in two-dimensional ferromagnetic monolayer 

Yufei Xue, Zhong Shen, Zebin Wu, and Changsheng Song

Journal of Applied Physics 132, 053901 (2022)

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A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements 

Guangming Wang, Benjamin Kincaid, Haihan Zhou, Abdulgani Annaberdiyev, M. Chandler Bennett, Jaron T. Krogel, and Lubos Mitas

J. Chem. Phys. 157, 054101 (2022)

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Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study 

Sara Giarrusso, and Aurora Pribram-Jones

J. Chem. Phys. 157, 054102 (2022)

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Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions 

Hao Li, S. A. Shah, Eric R. Bittner, Andrei Piryatinski, and Carlos Silva-Acuña

J. Chem. Phys. 157, 054103 (2022)

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Molecular dynamics of linear molecules in strong magnetic fields   

Laurenz Monzel, Ansgar Pausch, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker, and Wim Klopper

J. Chem. Phys. 157, 054106 (2022)

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Zero-cost corrections to influence functional coefficients from bath response functions 

Amartya Bose

J. Chem. Phys. 157, 054107 (2022)

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A simple improved low temperature correction for the hierarchical equations of motion 

Thomas P. Fay

J. Chem. Phys. 157, 054108 (2022)

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Cis- and trans-binding influences in [NUO·(N2)n]+   

Jing Zhao, Chao-Xian Chi, Lu-Yan Meng, Xue-Lian Jiang, Jörg Grunenberg, Han-Shi Hu, Ming-Fei Zhou, Jun Li, and W. H. Eugen Schwarz

J. Chem. Phys. 157, 054301 (2022)

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Analysis of chemical bonding of the ground and low-lying states of Mo2 and of Mo2Clx complexes, x = 2–10 

Teo Depastas, Alexandros Androutsopoulos, and Demeter Tzeli

J. Chem. Phys. 157, 054302 (2022)

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Model of charge transfer collisions between C60 and slow ions 

J. Smucker, J. A. Montgomery, M. Bredice, M. G. Rozman, R. Côté, H. R. Sadeghpour, D. Vrinceanu, and V. Kharchenko

J. Chem. Phys. 157, 054303 (2022)

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Interfacial layers between ion and water detected by terahertz spectroscopy 

Abhishek K. Singh, Luan C. Doan, Djamila Lou, Chengyuan Wen, and Nguyen Q. Vinh

J. Chem. Phys. 157, 054501 (2022)

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Global diffusion of hydrogen molecules in the heterogeneous structure of polymer electrolytes for fuel cells: Dynamic Monte Carlo combined with molecular dynamics calculations 

Tetsuro Nagai, and Susumu Okazaki

J. Chem. Phys. 157, 054502 (2022)

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Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations 

Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, and Francesco Paesani

J. Chem. Phys. 157, 054504 (2022)

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Hyper-Raman spectroscopy of benzene and pyridine revisited 

Kazuki Inoue, Tenri Morimoto, Daisuke Yokogawa, and Masanari Okuno

J. Chem. Phys. 157, 054505 (2022)

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Crucial role of S8-rings in structural, relaxation, vibrational, and electronic properties of liquid sulfur close to the λ transition 

H. Flores-Ruiz, and M. Micoulaut

J. Chem. Phys. 157, 054507 (2022)

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Atomistic global optimization X: A Python package for optimization of atomistic structures 

Mads-Peter V. Christiansen, Nikolaj Rønne, and Bjørk Hammer

J. Chem. Phys. 157, 054701 (2022)

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Inside and out: Surface thermodynamics from positive to negative curvature 

Seth C. Martin, Hendrik Hansen-Goos, Roland Roth, and Brian B. Laird

J. Chem. Phys. 157, 054702 (2022)

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Curvature and temperature-dependent thermal interface conductance between nanoscale gold and water 

Blake A. Wilson, Steven O. Nielsen, Jaona H. Randrianalisoa, and Zhenpeng Qin

J. Chem. Phys. 157, 054703 (2022)

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Strain effect on adsorption and reactions of AHx (A = C, N, O, x ≤ 3) on In2O3(110), TiO2(110), and ZrO2(101) surfaces 

Huili Lu, and Zhao-Xu Chen

J. Chem. Phys. 157, 054705 (2022)

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Novel first-principles insights into graphene fluorination 

Tahereh Malakoutikhah, S. Javad Hashemifar, and Mojtaba Alaei

J. Chem. Phys. 157, 054706 (2022)

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Highly efficient water splitting in step-scheme PtS2/GaSe van der Waals heterojunction 

Zhiheng Zhu, Chunxiao Zhang, Mengshi Zhou, Chaoyu He, Jin Li, Tao Ouyang, Chao Tang, and Jianxin Zhong

Journal of Applied Physics 132, 055001 (2022)

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Phonon study of Jahn–Teller distortion and phase stability in NaMnO2 for sodium-ion batteries 

Haeyoon Jung, Jiyeon Kim, and Sooran Kim

Journal of Applied Physics 132, 055101 (2022)

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Protein aggregation rate depends on mechanical stability of fibrillar structure 

Tran Thi Minh Thu, and Mai Suan Li

J. Chem. Phys. 157, 055101 (2022)

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Comment on “Erratum: ‘Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations’ [Appl. Phys. Lett. 119, 142102 (2021)]” [Appl. Phys. Lett. 120, 189901 (2022)] 

Bohayra Mortazavi, Fazel Shojaei, and Masoud Shahrokhi

Appl. Phys. Lett. 121, 056101 (2022)

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