Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert March 2021 Quantum Chemistry My Settings A study on machining of single crystal diamond by femtosecond laser for fabrication of grinding tools with positive rake angle  Yin Jiu, Chen Genyu, Xiong Biao, and Zhong Peixin ICALEO 2018, P126 (2018) Read the article → Surface modification by poly(ethylene glycol) with different end-grafted groups: Experimental and theoretical study  Xia Han, Zhaobin Yuan, Yapeng Niu, Xueqian Chen, and Honglai Liu Biointerphases 16, 021002 (2021) Read the article → Machine-learning free-energy functionals using density profiles from simulations      Peter Cats, Sander Kuipers, Sacha de Wind, Robin van Damme, Gabriele M. Coli, Marjolein Dijkstra, and René van Roij APL Materials 9, 031109 (2021) Read the article → Generalized Pauli constraints in large systems: The Pauli principle dominates  Robin Reuvers Journal of Mathematical Physics 62, 032204 (2021) Read the article → Probe measurements of electric field and electron density fluctuations at megahertz frequencies using in-shaft miniature circuits  Yibo Hu, Jongsoo Yoo, Hantao Ji, Aaron Goodman, and Xuemei Wu Review of Scientific Instruments 92, 033534 (2021) Read the article → High voltage nanosecond pulse generator based on avalanche transistor Marx bank circuit and linear transformer driver  Zichen Deng, Qi Yuan, Saikang Shen, Jiaqi Yan, Yanan Wang, and Weidong Ding Review of Scientific Instruments 92, 034715 (2021) Read the article → The molecular explanation for polyacrylamide viscosity reduction in high-salinity formation-water    Shu Yang, Tao Ma, Yingfu He, and Xin Su AIP Advances 11, 035032 (2021) Read the article → Quantum antiferromagnets near SU(N) symmetry    T. Zavertanyi, and A. Kolezhuk AIP Advances 11, 035231 (2021) Read the article → Identification of DNA bases using nanopores created in finite-size nanoribbons from graphene, phosphorene, and silicene    Matthew B. Henry, Mukesh Tumbapo, and Benjamin O. Tayo AIP Advances 11, 035324 (2021) Read the article → Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics  Xuezhi Bian, Yanze Wu, Hung-Hsuan Teh, Zeyu Zhou, Hsing-Ta Chen, and Joseph E. Subotnik J. Chem. Phys. 154, 110901 (2021) Read the article → A first-principles understanding of point defects and impurities in GaN  John L. Lyons, Darshana Wickramaratne, and Chris G. Van de Walle Journal of Applied Physics 129, 111101 (2021) Read the article → Localized potential well vs binding site: Mapping solute dynamics in a membrane channel onto one-dimensional description  Alexander M. Berezhkovskii, Sergey M. Bezrukov, and Dmitrii E. Makarov J. Chem. Phys. 154, 111101 (2021) Read the article → The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions  Yoshio Nishimoto, and Dmitri G. Fedorov J. Chem. Phys. 154, 111102 (2021) Read the article → Hartree–Fock critical nuclear charge in two-electron atoms  Hugh G. A. Burton J. Chem. Phys. 154, 111103 (2021) Read the article → Utilizing relativistic time dilation for time-resolved studies  Hazem Daoud, and R. J. Dwayne Miller J. Chem. Phys. 154, 111107 (2021) Read the article → Tuning topological phases and electronic properties of monolayer ternary transition metal chalcogenides (ABX4, A/B = Zr, Hf, or Ti; X = S, Se, or Te)  Gennevieve Macam, Ali Sufyan, Zhi-Quan Huang, Chia-Hsiu Hsu, Shin-Ming Huang, Hsin Lin, and Feng-Chuan Chuang Appl. Phys. Lett. 118, 111901 (2021) Read the article → Predicting efficiencies >25% A3MX3 photovoltaic materials and Cu ion implantation modification  Hong-Jian Feng, and Qiang Zhang Appl. Phys. Lett. 118, 111902 (2021) Read the article → Spin-orbit torque and Dzyaloshinskii–Moriya interaction in 4d metal Rh-based magnetic heterostructures  Cuimei Cao, Shiwei Chen, Wenjie Song, Xiaoyan Zhu, Shuai Hu, Xuepeng Qiu, Guozhi Chai, Lin Sun, Wenjuan Cheng, Dongmei Jiang, and Qingfeng Zhan Appl. Phys. Lett. 118, 112402 (2021) Read the article → Modeling of electron transfer phenomenon in the dinuclear {Fe(μ − CN)Co} complexes  Sophia Klokishner, and Serghei Ostrovsky Journal of Applied Physics 129, 113901 (2021) Read the article → Suppressing antiferromagnetic coupling in rare-earth free ferromagnetic MnBi-Cu permanent magnet  Minyeong Choi, Yang-Ki Hong, Hoyun Won, Gary J. Mankey, Chang-Dong Yeo, Woncheol Lee, Myung-Hwa Jung, Taegyu Lee, and Jong-Kook Lee Journal of Applied Physics 129, 113902 (2021) Read the article → Quantum–classical nonadiabatic dynamics of Floquet driven systems  Marco Schirò, Florian G. Eich, and Federica Agostini J. Chem. Phys. 154, 114101 (2021) Read the article → Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters    Esko Makkonen, Tuomas P. Rossi, Ask Hjorth Larsen, Olga Lopez-Acevedo, Patrick Rinke, Mikael Kuisma, and Xi Chen J. Chem. Phys. 154, 114102 (2021) Read the article → PASP: Property analysis and simulation package for materials  Feng Lou, X. Y. Li, J. Y. Ji, H. Y. Yu, J. S. Feng, X. G. Gong, and H. J. Xiang J. Chem. Phys. 154, 114103 (2021) Read the article → The efficient calculation of electron impact ionization cross sections with effective core potentials  Vincent Graves, Bridgette Cooper, and Jonathan Tennyson J. Chem. Phys. 154, 114104 (2021) Read the article → Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems  Max Rossmannek, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault, and Ivano Tavernelli J. Chem. Phys. 154, 114105 (2021) Read the article → A Fock space coupled cluster based probing of the single- and double-ionization profiles for the poly-cyclic aromatic hydrocarbons and conjugated polyenes  Rajat K. Chaudhuri, and Sudip Chattopadhyay J. Chem. Phys. 154, 114106 (2021) Read the article → A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces  Robert Wodraszka, and Tucker Carrington J. Chem. Phys. 154, 114107 (2021) Read the article → First-passage time theory of activated rate chemical processes in electronic molecular junctions  Riley J. Preston, Maxim F. Gelin, and Daniel S. Kosov J. Chem. Phys. 154, 114108 (2021) Read the article → Efficient implementation of atom-density representations  Félix Musil, Max Veit, Alexander Goscinski, Guillaume Fraux, Michael J. Willatt, Markus Stricker, Till Junge, and Michele Ceriotti J. Chem. Phys. 154, 114109 (2021) Read the article → Simulation of photo-electron spectrum and electron scattering by dual time propagation  Luke Bhan, Cody Covington, Jason Rivas, and Kálmán Varga J. Chem. Phys. 154, 114110 (2021) Read the article → The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations    Alex J. DeGrave, Anthony T. Bogetti, and Lillian T. Chong J. Chem. Phys. 154, 114111 (2021) Read the article → Construction of linearly independent non-orthogonal AGP states  Rishab Dutta, Guo P. Chen, Thomas M. Henderson, and Gustavo E. Scuseria J. Chem. Phys. 154, 114112 (2021) Read the article → Representations of energy landscapes by sublevelset persistent homology: An example with n-alkanes    Joshua Mirth, Yanqin Zhai, Johnathan Bush, Enrique G. Alvarado, Howie Jordan, Mark Heim, Bala Krishnamoorthy, Markus Pflaum, Aurora Clark, Y Z, and Henry Adams J. Chem. Phys. 154, 114114 (2021) Read the article → Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks  Sahil Gulania, Eirik F. Kjønstad, John F. Stanton, Henrik Koch, and Anna I. Krylov J. Chem. Phys. 154, 114115 (2021) Read the article → Fragmentation of isocyanic acid, HNCO, following core excitation and ionization  Marius Gerlach, Felipe Fantuzzi, Lilith Wohlfart, Karina Kopp, Bernd Engels, John Bozek, Christophe Nicolas, Dennis Mayer, Markus Gühr, Fabian Holzmeier, and Ingo Fischer J. Chem. Phys. 154, 114302 (2021) Read the article → Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D2 (v = 0): Theory assessing experiment  Boyi Zhou, Dongzheng Yang, and Daiqian Xie J. Chem. Phys. 154, 114303 (2021) Read the article → Frequency comb referenced spectroscopy of A–X 0–0 transitions in SH    Arthur Fast, and Samuel A. Meek J. Chem. Phys. 154, 114304 (2021) Read the article → Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations  Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope, and Tunna Baruah J. Chem. Phys. 154, 114305 (2021) Read the article → Effect of ammonium fluoride doping on the ice III to ice IX phase transition  Zainab Sharif, Jacob J. Shephard, Ben Slater, Craig L. Bull, Martin Hart, and Christoph G. Salzmann J. Chem. Phys. 154, 114502 (2021) Read the article → Abnormal in-plane permittivity and ferroelectricity of confined water: From sub-nanometer channels to bulk  Ilyar Hamid, Hossein Jalali, Francois. M. Peeters, and Mehdi Neek-Amal J. Chem. Phys. 154, 114503 (2021) Read the article → 2H NMR study on temperature-dependent water dynamics in amino-acid functionalized silica nanopores  Elisa Steinrücken, Till Wissel, Martin Brodrecht, Hergen Breitzke, Julia Regentin, Gerd Buntkowsky, and Michael Vogel J. Chem. Phys. 154, 114702 (2021) Read the article → Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations  Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, and Donatas Surblys J. Chem. Phys. 154, 114703 (2021) Read the article → The effect of interconnections on gas adsorption in materials with spherical mesopores: A Monte Carlo simulation study  Max A. Maximov, Marcos Molina, and Gennady Y. Gor J. Chem. Phys. 154, 114706 (2021) Read the article → Hydration structure of flat and stepped MgO surfaces  Zhutian Ding, and Annabella Selloni J. Chem. Phys. 154, 114708 (2021) Read the article → Evaluation of redox potentials of cathode materials of alkali-ion batteries using extended DFT+U+ method: The role of interactions between the electrons with opposite spins  M. Shishkin, and H. Sato J. Chem. Phys. 154, 114709 (2021) Read the article → On the Gibbs–Thomson equation for the crystallization of confined fluids  Laura Scalfi, Benoît Coasne, and Benjamin Rotenberg J. Chem. Phys. 154, 114711 (2021) Read the article → Estimating transition path times and shapes from single-molecule photon trajectories: A simulation analysis  Grace H. Taumoefolau, and Robert B. Best J. Chem. Phys. 154, 115101 (2021) Read the article → Re-evaluation of the electronic structure and thermoelectric properties of narrow-gap semiconducting α-SrSi2: A complementary experimental and first-principles hybrid-functional approach    Daishi Shiojiri, Tsutomu Iida, Tomoyuki Kadono, Masato Yamaguchi, Takuya Kodama, Seiya Yamaguchi, Shinta Takahashi, Yuki Kayama, Kota Hiratsuka, Motoharu Imai, Naomi Hirayama, and Yoji Imai Journal of Applied Physics 129, 115101 (2021) Read the article → Study of band alignment at MoS2/SiO2 interfaces grown by pulsed laser deposition method  Sneha Sinha, Sujit Kumar, Sunil K. Arora, S. N. Jha, Yogesh Kumar, Vinay Gupta, and Monika Tomar Journal of Applied Physics 129, 115303 (2021) Read the article → Two contributions to the dielectric response of polar liquids  Alexey A. Gavrilov, and Elena Yu. Kramarenko J. Chem. Phys. 154, 116101 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 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. 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