Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2022 Quantum Chemistry My Settings High-frequency magnetic susceptibility of a 2D electron gas with spin-orbit interaction in a parallel magnetic field under topological phase transition  Yu. A. Kolesnichenko, and D. I. Stepanenko Low Temperature Physics 48, 463 (2022) Read the article → Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions    Alessio Petrone, Fulvio Perrella, Federico Coppola, Luigi Crisci, Greta Donati, Paola Cimino, and Nadia Rega Chem. Phys. Rev. 3, 021307 (2022) Read the article → Methane storage in flexible and dynamical metal–organic frameworks      Katherine A. Forrest, Gaurav Verma, Yingxiang Ye, Junyu Ren, Shengqian Ma, Tony Pham, and Brian Space Chem. Phys. Rev. 3, 021308 (2022) Read the article → An International Standard Formulation for trans-1-Chloro-3,3,3-trifluoroprop-1-ene [R1233zd(E)] Covering Temperatures from the Triple-Point Temperature to 450 K and Pressures up to 100 MPa  Ryo Akasaka, and Eric W. Lemmon Journal of Physical and Chemical Reference Data 51, 023101 (2022) Read the article → Probing copper-boron interactions in the Cu2B8− bimetallic cluster  Maksim Kulichenko, Wei-Jia Chen, Hyun Wook Choi, Dao-Fu Yuan, Alexander I. Boldyrev, and Lai-Sheng Wang Journal of Vacuum Science & Technology A 40, 042201 (2022) Read the article → Resonant Auger decay induced by the symmetry-forbidden 1a1g → 6a1g transition of the SF6 molecule  A. C. F. Santos, O. Travnikova, N. Boudjemia, T. Marchenko, R. Guillemin, I. Ismail, D. Koulentianos, D. Céolin, F. Gel'mukhanov, M. Simon, M. N. Piancastelli, and R. Püttner Journal of Vacuum Science & Technology A 40, 042801 (2022) Read the article → Perspectives on UV and x-ray photoelectron spectroscopy  Stephen H. Southworth, and Steven T. Manson Journal of Vacuum Science & Technology A 40, 043002 (2022) Read the article → In Silico identification of the mechanism of fluorouracil adsorption inside MIL-101(Mg) metal-organic framework  Mostafa Yousefzadeh Borzehandani, Mohammad Hasan Abdul Sathar, Emilia Abdulmalek, Mohd Basyaruddin Abdul Rahman, and Muhammad Alif Mohammad Latif AIP Conference Proceedings 2506, 060003 (2022) Read the article → Theoretical study on electronic and optical properties of zinc oxide for photonic applications  Siti Nabilah Mohd Halim, Mohammad Fariz Mohammad Taib, Suhaidi Shafie, and Fauzan Ahmad AIP Conference Proceedings 2506, 070003 (2022) Read the article → Practical guide to replica exchange transition interface sampling and forward flux sampling    Steven W. Hall, Grisell Díaz Leines, Sapna Sarupria, and Jutta Rogal J. Chem. Phys. 156, 200901 (2022) Read the article → The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory  Moneesha Ravi, Young choon Park, Ajith Perera, and Rodney J. Bartlett J. Chem. Phys. 156, 201102 (2022) Read the article → Computing x-ray absorption spectra from linear-response particles atop optimized holes  Diptarka Hait, Katherine J. Oosterbaan, Kevin Carter-Fenk, and Martin Head-Gordon J. Chem. Phys. 156, 201104 (2022) Read the article → Grid inhomogeneous solvation theory for cross-solvation in rigid solvents    Franz Waibl, Johannes Kraml, Valentin J. Hoerschinger, Florian Hofer, Anna S. Kamenik, Monica L. Fernández-Quintero, and Klaus R. Liedl J. Chem. Phys. 156, 204101 (2022) Read the article → Machine learning accelerated random structure searching: Application to yttrium superhydrides  J.-B. Charraud, G. Geneste, M. Torrent, and J.-B. Maillet J. Chem. Phys. 156, 204102 (2022) Read the article → λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density  Peikun Zheng, Zixi Gan, Chen Zhou, Peifeng Su, and Wei Wu J. Chem. Phys. 156, 204103 (2022) Read the article → A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions    Benjamin Helmich-Paris J. Chem. Phys. 156, 204104 (2022) Read the article → Reaction processes at step edges on S-decorated Cu(111) and Ag(111) surfaces: MD analysis utilizing machine learning derived potentials  Da-Jiang Liu, and James W. Evans J. Chem. Phys. 156, 204106 (2022) Read the article → OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics  Jianming Cui, and Kristen A. Fichthorn J. Chem. Phys. 156, 204107 (2022) Read the article → Machine learning for a finite size correction in periodic coupled cluster theory calculations  Laura Weiler, Tina N. Mihm, and James J. Shepherd J. Chem. Phys. 156, 204109 (2022) Read the article → Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen  Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, and John A. Keith J. Chem. Phys. 156, 204111 (2022) Read the article → Revealing the exotic structure of molecules in strong magnetic fields    Miles J. Pemberton, Tom J. P. Irons, Trygve Helgaker, and Andrew M. Teale J. Chem. Phys. 156, 204113 (2022) Read the article → Local electronic structure analysis by ab initio elongation method: A benchmark using DNA block polymers  Yuuichi Orimoto, Keisuke Hisama, and Yuriko Aoki J. Chem. Phys. 156, 204114 (2022) Read the article → Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors  Yu-Chen Wang, and Yi Zhao J. Chem. Phys. 156, 204116 (2022) Read the article → Numerical calculation of Green's function and momentum distribution for spin-polarized fermions by path integral molecular dynamics  Yunuo Xiong, and Hongwei Xiong J. Chem. Phys. 156, 204117 (2022) Read the article → Polaritonic effects in the vibronic spectrum of molecules in an optical cavity  Marta L. Vidal, Frederick R. Manby, and Peter J. Knowles J. Chem. Phys. 156, 204119 (2022) Read the article → A reduced cost four-component relativistic coupled cluster method based on natural spinors  Somesh Chamoli, Kshitijkumar Surjuse, Bhavnesh Jangid, Malaya K. Nayak, and Achintya Kumar Dutta J. Chem. Phys. 156, 204120 (2022) Read the article → Carbon nanotube logic gates: An interplay of spin and light  Khurshed A. Shah, M. Shunaid Parvaiz, G. N. Dar, and Prabhakar Misra Journal of Applied Physics 131, 204301 (2022) Read the article → A computational inspection of the dissociation energy of mid-sized organic dimers  Jiří Czernek, Jiří Brus, and Vladimíra Czerneková J. Chem. Phys. 156, 204303 (2022) Read the article → The nuclear-spin-forbidden rovibrational transitions of water from first principles  Andrey Yachmenev, Guang Yang, Emil Zak, Sergei Yurchenko, and Jochen Küpper J. Chem. Phys. 156, 204307 (2022) Read the article → Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene  Zachary W. Windom, Ajith Perera, and Rodney J. Bartlett J. Chem. Phys. 156, 204308 (2022) Read the article → Formation and detection of metastable formic acid in a supersonic expansion: High resolution infrared spectroscopy of the jet-cooled cis-HCOOH conformer  Kirstin D. Doney, Andrew Kortyna, Ya-Chu Chan, and David J. Nesbitt J. Chem. Phys. 156, 204309 (2022) Read the article → Electronic densities and valence bond wave functions  D. Hagebaum-Reignier, J. Racine, and S. Humbel J. Chem. Phys. 156, 204310 (2022) Read the article → Rotational excitation of NS+ by H2 revisited: A new global potential energy surface and rate coefficients  C. T. Bop, Y. Kalugina, and F. Lique J. Chem. Phys. 156, 204311 (2022) Read the article → Ionic mobility driven by correlated van der Waals and electrostatic forces  Tuhin Samanta, and Dmitry V. Matyushov J. Chem. Phys. 156, 204501 (2022) Read the article → Nuclear quantum effects on the dynamics and glass behavior of a monatomic liquid with two liquid states  Ali Eltareb, Gustavo E. Lopez, and Nicolas Giovambattista J. Chem. Phys. 156, 204502 (2022) Read the article → A density functional theory based tight-binding study on the water effect on nanostructuring of choline chloride + ethylene glycol deep eutectic solvent  Sara Rozas, Mert Atilhan, and Santiago Aparicio J. Chem. Phys. 156, 204506 (2022) Read the article → Thermal conductance of the water–gold interface: The impact of the treatment of surface polarization in non-equilibrium molecular simulations    Juan D. Olarte-Plata, and Fernando Bresme J. Chem. Phys. 156, 204701 (2022) Read the article → DFT investigations of KTiOPO4Mx (M = K, Na, and Li) anodes for alkali-ion battery  Jiajia Huang, Xu Cai, Yanli Li, Zhongpu Fang, Yi Li, Wei Lin, Shuping Huang, and Yongfan Zhang J. Chem. Phys. 156, 204702 (2022) Read the article → Plasmon-driven oxidative coupling of aniline-derivative adsorbates: A comparative study of para-ethynylaniline and para-mercaptoaniline  Kexun Chen, and Hui Wang J. Chem. Phys. 156, 204705 (2022) Read the article → Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry      Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, and Todd J. Martínez J. Chem. Phys. 156, 204801 (2022) Read the article → Impact of titanium doping and pulsing conditions on the analog temporal response of hafnium oxide based memristor synapses  Fabia F. Athena, Matthew P. West, Pradip Basnet, Jinho Hah, Qi Jiang, Wei-Cheng Lee, and Eric M. Vogel Journal of Applied Physics 131, 204901 (2022) Read the article → Occupation preferences and impacts of interstitial H, C, N, and O on magnetism and phase stability of Ni2MnGa magnetic shape memory alloys by first-principles calculations  Hai-Le Yan, Ying Zhao, Hao-Xuan Liu, Nan Jia, Shuai Tang, Bo Yang, Zongbin Li, Yudong Zhang, Claude Esling, Xiang Zhao, and Liang Zuo Journal of Applied Physics 131, 205101 (2022) Read the article → Mechanism of remote epitaxy of stanene on Cu(111) substrate through monolayer graphene linking  Pingru Wu, Xingen Liu, Qifeng Liang, and Zhun Liu Journal of Applied Physics 131, 205301 (2022) Read the article → Optoelectronic and mechanical properties of the orthogonal and tetragonal Cu2CdGe(SxSe1−x)4 semiconducting system via first principles methods    V. T. Barone, B. B. Dumre, B. R. Tuttle, and S. V. Khare Journal of Applied Physics 131, 205701 (2022) Read the article → Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study    Camilla Vael, Sandra Jenatsch, Simon Züfle, Frank Nüesch, and Beat Ruhstaller Journal of Applied Physics 131, 205702 (2022) Read the article → Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)    Lukas Hörmann, Andreas Jeindl, and Oliver T. Hofmann J. Chem. Phys. 156, 206101 (2022) Read the article → High-operating temperature far-infrared Si:Ga blocked-impurity-band detectors  Ke Deng, Kun Zhang, Qing Li, Ting He, Yunlong Xiao, Jiaxiang Guo, Tao Zhang, He Zhu, Peng Wang, Ning Li, and Weida Hu Appl. Phys. Lett. 120, 211103 (2022) Read the article → Milliwatt-power far-UVC AlGaN LEDs on sapphire substrates    Masafumi Jo, Yuri Itokazu, and Hideki Hirayama Appl. Phys. Lett. 120, 211105 (2022) Read the article → Mobile app visualizes molecules in 3D  Combining augmented reality, machine learning, and computational chemistry to bring molecules to life for students and researchers Ashley Piccone Scilight 2022, 211109 (2022) Read the article → Flexible porous materials improve methane storage  Metal-organic frameworks can absorb and store methane without highly pressurized and supercooled tanks. Avery Thompson Scilight 2022, 211110 (2022) Read the article → More Articles Related to this Topic→ 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. 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