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01 January 2022

Quantum Chemistry

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Electronic structure and anion engineering for perovskite oxysulfide BaTi(O,S)3 

Jingjing Liu, Sa Zhang, Ming Jiang, Haiyan Xiao, Shan Feng, and Liang Qiao

Journal of Vacuum Science & Technology A 40, 012801 (2022)

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Adsorption of CO2 on Fe-montmorillonite: A density functional theory study 

Triati Dewi Kencana Wungu, Widayani, Irfan Dwi Aditya, Adhitya Gandaryus Saputro, and Suprijadi

AIP Conference Proceedings 2384, 090004 (2021)

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Single-momentum path integral Monte Carlo simulations of uniform electron gas in warm dense matter regime   

A. S. Larkin, V. S. Filinov, and P. R. Levashov

Physics of Plasmas 28, 122712 (2021)

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Stabilization of cyclic processes by slowly varying forcing   

J. Newman, M. Lucas, and A. Stefanovska

Chaos 31, 123129 (2021)

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Optomechanical metamaterial nanobolometer       

Dimitrios Papas, Jun-Yu Ou, Eric Plum, and Nikolay I. Zheludev

APL Photonics 6, 126110 (2021)

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Data-driven modeling of S0 → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design 

Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, and Raghunathan Ramakrishnan

J. Chem. Phys. 155, 244102 (2021)

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Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride   

Tobias Schäfer, Alejandro Gallo, Andreas Irmler, Felix Hummel, and Andreas Grüneis

J. Chem. Phys. 155, 244103 (2021)

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A tight-binding study of the electron transport through single-walled carbon nanotube–graphene hybrid nanostructures   

Juhi Srivastava, and Anshu Gaur

J. Chem. Phys. 155, 244104 (2021)

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Cumulants as the variables of density cumulant theory: A path to Hermitian triples   

Jonathon P. Misiewicz, Justin M. Turney, and Henry F. Schaefer

J. Chem. Phys. 155, 244105 (2021)

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Quantum-classical hybrid algorithm for the simulation of all-electron correlation 

Jan-Niklas Boyn, Aleksandr O. Lykhin, Scott E. Smart, Laura Gagliardi, and David A. Mazziotti

J. Chem. Phys. 155, 244106 (2021)

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Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO2 and RuO2 

Jakob Timmermann, Yonghyuk Lee, Carsten G. Staacke, Johannes T. Margraf, Christoph Scheurer, and Karsten Reuter

J. Chem. Phys. 155, 244107 (2021)

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Identifying the leading dynamics of ubiquitin: A comparison between the tICA and the LE4PD slow fluctuations in amino acids’ position 

E. R. Beyerle, and M. G. Guenza

J. Chem. Phys. 155, 244108 (2021)

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Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II   

Orestis George Ziogos, and Jochen Blumberger

J. Chem. Phys. 155, 244110 (2021)

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Density-functional theory on graphs 

Markus Penz, and Robert van Leeuwen

J. Chem. Phys. 155, 244111 (2021)

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Non-covalent anion structures in dissociative electron attachment to some brominated biphenyls 

N. L. Asfandiarov, M. V. Muftakhov, S. A. Pshenichnyuk, R. G. Rakhmeev, A. M. Safronov, A. V. Markova, A. S. Vorob’ev, T. F. M. Luxford, J. Kočišek, and J. Fedor

J. Chem. Phys. 155, 244302 (2021)

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The pervasive impact of critical fluctuations in liquid–liquid extraction organic phases 

Michael J. Servis, Srikanth Nayak, and Soenke Seifert

J. Chem. Phys. 155, 244506 (2021)

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Unraveling the coherent dynamic structure factor of liquid water at the mesoscale by molecular dynamics simulations 

Fernando Alvarez, Arantxa Arbe, and Juan Colmenero

J. Chem. Phys. 155, 244509 (2021)

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Local structure analysis of Sb, Bi, and Ag dopant atoms in Mg2Si semiconductor by x-ray absorption spectroscopy and first-principles calculation   

Mamoru Kitaura, Shinta Wantanabe, Toshiaki Ina, Motoharu Imai, Haruhiko Udono, Manabu Ishizaki, Hisanori Yamane, Taku Tanimoto, and Akimasa Ohnishi

Journal of Applied Physics 130, 245105 (2021)

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Nitrogen diffusion in zinc oxide   

N. H. Nickel, and M. A. Gluba

Journal of Applied Physics 130, 245702 (2021)

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The critical role of synthesis conditions on small polaron carrier concentrations in hematite—A first-principles study 

Tyler J. Smart, Mingpeng Chen, Andrew C. Grieder, Valentin Urena Baltazar, Frank Bridges, Yat Li, and Yuan Ping

Journal of Applied Physics 130, 245705 (2021)

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Publisher's Note: “Electronic structure tuning of α-SrSi2 by isotropic strain and isoelectronic impurity incorporation: A first-principles study for enhancement of low-temperature thermoelectric performance” [J. Appl. Phys. 130, 190903 (2021)] 

Daishi Shiojiri, Tsutomu Iida, Masato Yamaguchi, Naomi Hirayama, and Yoji Imai

Journal of Applied Physics 130, 249901 (2021)

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Opportunities for energy level tuning at inorganic/organic semiconductor interfaces       

Norbert Koch

Appl. Phys. Lett. 119, 260501 (2021)

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Induction of large magnetic anisotropy energy and formation of multiple Dirac states in SrIrO3 films: Role of correlation and spin–orbit coupling 

Amit Chauhan, and B. R. K. Nanda

Appl. Phys. Lett. 119, 261906 (2021)

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Fine structure in electronic transitions attributed to nitrogen donor in silicon carbide 

N. Assmann, C. Persson, A. Yu. Kuznetsov, and E. V. Monakhov

Appl. Phys. Lett. 119, 262101 (2021)

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Atomically sharp, crystal phase defined GaAs quantum dots   

Irene Geijselaers, Neimantas Vainorius, Sebastian Lehmann, Craig E. Pryor, Kimberly A. Dick, and Mats-Erik Pistol

Appl. Phys. Lett. 119, 263102 (2021)

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Spin dependent charge transfer in MoSe2/hBN/Ni hybrid structures 

H. Tornatzky, C. Robert, P. Renucci, B. Han, T. Blon, B. Lassagne, G. Ballon, Y. Lu, K. Watanabe, T. Taniguchi, B. Urbaszek, J. M. J. Lopes, and X. Marie

Appl. Phys. Lett. 119, 263103 (2021)

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Controllable anisotropic thermoelectric properties in 2D covalent organic radical frameworks 

Xuan-Hao Cao, Dan Wu, Jiang Zeng, Nan-Nan Luo, Wu-Xing Zhou, Li-Ming Tang, and Ke-Qiu Chen

Appl. Phys. Lett. 119, 263901 (2021)

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Energy level tuning at the interface of inorganic and organic semiconductors 

Optimizing the functionality of semiconductor heterojunctions

Aili McConnon

Scilight 2021, 531102 (2021)

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Nanowire-based bolometer circumvents diffraction limit 

Bolometer exploiting light modulation from nanowire oscillations improves spatial resolution by an order of magnitude.

Ashley Piccone

Scilight 2021, 531105 (2021)

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