Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert February 2021 Quantum Chemistry My Settings Stretchy molecules rupture far from the crack  Newly observed molecular consequences of fracturing in an elastic sheet reveal some surprises. Johanna L. Miller Physics Today 74, 14 (2021) Read the article → From NiSi2 experiments to density functional theory calculations: How the Schottky barrier mystery was solved  Raymond T. Tung Journal of Vacuum Science & Technology A 39, 020803 (2021) Read the article → Examination of possible high-pressure candidates of SnTiO3: The search for novel ferroelectric materials    Florian Pielnhofer, Leo Diehl, Alberto Jiménez-Solano, Annette Bussmann-Holder, J. Christian Schön, and Bettina V. Lotsch APL Materials 9, 021103 (2021) Read the article → Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates    Fei Wang, Zhongling Lang, Likai Yan, Alessandro Stroppa, Josep M. Poblet, and Coen de Graaf APL Materials 9, 021109 (2021) Read the article → Doubly excited 1Po resonance states of helium in quantum plasmas  Xi Wang, Zishi Jiang, Sabyasachi Kar, and Yew Kam Ho Physics of Plasmas 28, 022102 (2021) Read the article → Improved short channel electrostatics through design of partially junction-less double-gate MOSFETs    Harshit Kansal, and Aditya Sankar Medury AIP Advances 11, 025006 (2021) Read the article → DFT-based calculations of the magnetic hyperfine interactions at Cd sites in RCd (R = rare earth) compounds with the FP-LAPW ELK code    L. S. Maciel, A. Burimova, L. F. D. Pereira, W. L. Ferreira, T. S. N. Sales, V. C. Gonçalves, G. A. Cabrera-Pasca, R. N. Saxena, and A. W. Carbonari AIP Advances 11, 025010 (2021) Read the article → Finite-temperature dynamical and static properties of Nd magnets studied by an atomistic modeling      Masamichi Nishino, Ismail Enes Uysal, Taichi Hinokihara, and Seiji Miyashita AIP Advances 11, 025102 (2021) Read the article → Spin–orbit torque induced magnetization switching for an ultrathin MnGa/Co2MnSi bilayer    Kohey Jono, Fumiaki Shimohashi, Michihiko Yamanouchi, and Tetsuya Uemura AIP Advances 11, 025205 (2021) Read the article → First principles investigation of structural, electronic, and room temperature ferromagnetism in V doped hexagonal pristine graphene    Sintayehu Mekonnen Hailemariam, and Akililu Esayas Enna AIP Advances 11, 025217 (2021) Read the article → Effect of vanadium substitution in LixFeF3 by first-principles calculations    Masahiro Mori, Shingo Tanaka, Masahiro Shikano, and Hikari Sakaebe AIP Advances 11, 025218 (2021) Read the article → Electronic structure and thermoelectric properties of half-Heusler alloys NiTZ    Dhurba R. Jaishi, Nileema Sharma, Bishnu Karki, Bishnu P. Belbase, Rajendra P. Adhikari, and Madhav P. Ghimire AIP Advances 11, 025304 (2021) Read the article → Study of structural, transport and magneto-crystalline anisotropy in La1−xSrxMnO3 (0.30 ≤ x ≤ 0.40) perovskite manganites    Ganesha Channagoudra, Shalabh Gupta, and Vijaylakshmi Dayal AIP Advances 11, 025305 (2021) Read the article → Comparing Traffic Intensity Estimates Employing Passive Acoustic Radar and Microwave Doppler Radar Sensor  Andrzej Czyzewski, and Andrzej Sroczynski Proc. Mtgs. Acoust. 42, 030001 (2020) Read the article → Thiocyanate-induced conformational changes in thyroid hormone receptor-β by model ligand-T2SCN interactions  Tika Ram Lamichhane, and Hari Prasad Lamichhane AIP Conference Proceedings 2319, 050002 (2021) Read the article → Transferability of machine learning potentials: Protonated water neural network potential applied to the protonated water hexamer  Christoph Schran, Fabien Brieuc, and Dominik Marx J. Chem. Phys. 154, 051101 (2021) Read the article → -machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory    Apurba Nandi, Chen Qu, Paul L. Houston, Riccardo Conte, and Joel M. Bowman J. Chem. Phys. 154, 051102 (2021) Read the article → Lamb wave coupled resonance for SAW acoustofluidics  Zhengyang Ni, Guangyao Xu, Junjie Huang, Ge Yao, Juan Tu, Xiasheng Guo, and Dong Zhang Appl. Phys. Lett. 118, 051103 (2021) Read the article → Effect of defect interactions with interstitial Ag in the lattice of BixSb2−xTe3 alloys and their thermoelectric properties  Jae Ki Lee, Sungjin Park, Byungki Ryu, Ho Seong Lee, Jongho Park, and SuDong Park Appl. Phys. Lett. 118, 052102 (2021) Read the article → Power and area efficient stochastic artificial neural networks using spin–orbit torque-based true random number generator  Min Song, Wei Duan, Shuai Zhang, Zhenjiang Chen, and Long You Appl. Phys. Lett. 118, 052401 (2021) Read the article → Micromagnetic understanding of switching and self-oscillations in ferrimagnetic materials  Francesco Cutugno, Luis Sanchez-Tejerina, Riccardo Tomasello, Mario Carpentieri, and Giovanni Finocchio Appl. Phys. Lett. 118, 052403 (2021) Read the article → Modulating the transport property of flexible La0.67Ca0.33MnO3 thin film by mechanical bending  Wentao Hua, Lu Lu, Lvkang Shen, Jing Jin, He Wang, Ming Liu, Chunrui Ma, and Chun-Lin Jia Appl. Phys. Lett. 118, 052404 (2021) Read the article → First principles design of Ohmic spin diodes based on quaternary Heusler compounds  T. Aull, E. Şaşıoğlu, and I. Mertig Appl. Phys. Lett. 118, 052405 (2021) Read the article → Coexistence of different magnetic ordering in thin films of SrMnO3 studied by spin transport  A. Das, V. Eswara Phanindra, A. J. Watson, and T. Banerjee Appl. Phys. Lett. 118, 052407 (2021) Read the article → Tunable spin–orbit torques and perpendicular magnetic anisotropy at oxidized Al/Co interfaces  Akira Musha, Nozomi Soya, Tenghua Gao, Takashi Harumoto, and Kazuya Ando Appl. Phys. Lett. 118, 052410 (2021) Read the article → A frustrated bimeronium: Static structure and dynamics  Xichao Zhang, Jing Xia, Motohiko Ezawa, Oleg A. Tretiakov, Hung T. Diep, Guoping Zhao, Xiaoxi Liu, and Yan Zhou Appl. Phys. Lett. 118, 052411 (2021) Read the article → Hybrid improper ferroelectricity in A-site cation ordered Li2La2Ti3O10 ceramic with triple-layer Ruddlesden–Popper structure  Bi Hui Zhang, Diming Xu, Bu Hang Chen, Xiao Qiang Liu, James R. Hester, and Xiang Ming Chen Appl. Phys. Lett. 118, 052903 (2021) Read the article → Influence of Al/Er ratio on the optical properties and structures of Er3+/ Al3+ co-doped silica glasses  Yan Jiao, Mengting Guo, Renle Wang, Chongyun Shao, and Lili Hu Journal of Applied Physics 129, 053104 (2021) Read the article → Low-energy electron impact dissociative recombination and vibrational transitions of N2+  A. Abdoulanziz, C. Argentin, V. Laporta, K. Chakrabarti, A. Bultel, J. Tennyson, I. F. Schneider, and J. Zs. Mezei Journal of Applied Physics 129, 053303 (2021) Read the article → Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models  Anders M. N. Niklasson J. Chem. Phys. 154, 054101 (2021) Read the article → Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction  Ala Aldin M. H. M. Darghouth, Mark E. Casida, Xi Zhu, Bhaarathi Natarajan, Haibin Su, Alexander Humeniuk, Evgenii Titov, Xincheng Miao, and Roland Mitrić J. Chem. Phys. 154, 054102 (2021) Read the article → Alchemical transformations for concerted hydration free energy estimation with explicit solvation    Sheenam Khuttan, Solmaz Azimi, Joe Z. Wu, and Emilio Gallicchio J. Chem. Phys. 154, 054103 (2021) Read the article → Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach  Lipeng Chen, Kewei Sun, Dmitrii V. Shalashilin, Maxim F. Gelin, and Yang Zhao J. Chem. Phys. 154, 054105 (2021) Read the article → Sampling efficiency of the counting method for permeability calculations estimated with the inhomogeneous solubility–diffusion model  Samaneh Davoudi, and An Ghysels J. Chem. Phys. 154, 054106 (2021) Read the article → Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics  Ruiyi Zhou, and Yosuke Kanai J. Chem. Phys. 154, 054107 (2021) Read the article → Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian    Patrick E. Schneider, Zhen Tao, Fabijan Pavošević, Evgeny Epifanovsky, Xintian Feng, and Sharon Hammes-Schiffer J. Chem. Phys. 154, 054108 (2021) Read the article → Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach  Monika Musiał, Stanisław A. Kucharski, Anna Bewicz, Patrycja Skupin, and Magdalena Tomanek J. Chem. Phys. 154, 054109 (2021) Read the article → Guiding synthetic targets of anodically coloring electrochromes through density functional theory  Linda Nhon, Riley Wilkins, John R. Reynolds, and Aimée Tomlinson J. Chem. Phys. 154, 054110 (2021) Read the article → Three-electron dynamics of the interparticle Coulombic decay with two-dimensional continuum confinement  Fabian Langkabel, and Annika Bande J. Chem. Phys. 154, 054111 (2021) Read the article → A compression strategy for particle mesh Ewald theory    Andrew C. Simmonett, and Bernard R. Brooks J. Chem. Phys. 154, 054112 (2021) Read the article → Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory  Niels Kristian Madsen, Rasmus Berg Jensen, and Ove Christiansen J. Chem. Phys. 154, 054113 (2021) Read the article → Describing polymer polarizability with localized orbital scaling correction in density functional theory  Yuncai Mei, Nathan Yang, and Weitao Yang J. Chem. Phys. 154, 054302 (2021) Read the article → Quantum and quasiclassical dynamical simulations for the Ar2H+ on a new global analytical potential energy surface  Debasish Koner J. Chem. Phys. 154, 054303 (2021) Read the article → The sequential activation of H2 and N2 mediated by the gas-phase Sc3N+ clusters: Formation of amido unit  Ming Wang, Chong-Yang Zhao, Hai-Yan Zhou, Yue Zhao, Ya-Ke Li, and Jia-Bi Ma J. Chem. Phys. 154, 054307 (2021) Read the article → One-photon VUV-MATI and two-photon IR+VUV-MATI spectroscopic determination of oxetane cation ring-puckering vibrations and conformation  Do Won Kang, Sung Man Park, Chung Bin Park, Bong June Sung, Hong Lae Kim, and Chan Ho Kwon J. Chem. Phys. 154, 054308 (2021) Read the article → Optoelectronic properties of diketopyrrolopyrrole homopolymers compared to donor–acceptor copolymers  Ulrike Salzner J. Chem. Phys. 154, 054309 (2021) Read the article → Rate constants for the H+ + H2 reaction from 5 K to 3000 K with a statistical quantum method  Tomás González-Lezana, Pierre Hily-Blant, and Alexandre Faure J. Chem. Phys. 154, 054310 (2021) Read the article → Energy-transfer quantum dynamics of HeH+ with He atoms: Rotationally inelastic cross sections and rate coefficients  F. A. Gianturco, K. Giri, L. González-Sánchez, E. Yurtsever, N. Sathyamurthy, and R. Wester J. Chem. Phys. 154, 054311 (2021) Read the article → Argon tagging of doubly transition metal doped aluminum clusters: The importance of electronic shielding  Jan Vanbuel, Piero Ferrari, Meiye Jia, André Fielicke, and Ewald Janssens J. Chem. Phys. 154, 054312 (2021) Read the article → Vibronic coupling in the first six electronic states of pentafluorobenzene radical cation: Radiative emission and nonradiative decay  Arun Kumar Kanakati, and S. Mahapatra J. Chem. Phys. 154, 054313 (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. 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