Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2021 Quantum Chemistry My Settings Electronic structure regulations of single-atom site catalysts and their effects on the electrocatalytic performances    Ge Meng, Jian Zhang, Xinyuan Li, Dingsheng Wang, and Yadong Li Applied Physics Reviews 8, 021321 (2021) Read the article → Effect of cholesterol on the dimerization of C99—A molecular modeling perspective      Amanda Dyrholm Stange, Jenny Pin-Chia Hsu, Lisbeth Kjølbye Ravnkilde, Nils Berglund, and Birgit Schiøtt Biointerphases 16, 031002 (2021) Read the article → Effects of surface nanostructure on boundary lubrication using molecular dynamics    Ling Pan, Hui Yu, Shiping Lu, and Guobin Lin Nanotechnology and Precision Engineering 4, 033005 (2021) Read the article → Ultrafast strong-field dissociation of vinyl bromide: An attosecond transient absorption spectroscopy and non-adiabatic molecular dynamics study    Florian Rott, Maurizio Reduzzi, Thomas Schnappinger, Yuki Kobayashi, Kristina F. Chang, Henry Timmers, Daniel M. Neumark, Regina de Vivie-Riedle, and Stephen R. Leone Structural Dynamics 8, 034104 (2021) Read the article → New approach to describe two coupled spins in a variable magnetic field  Yury Belousov, Roberto Grimaudo, Antonino Messina, Agostino Migliore, and Alessandro Sergi AIP Conference Proceedings 2362, 040001 (2021) Read the article → Surface damage formation during atomic layer etching of silicon with chlorine adsorption  Erin Joy Capdos Tinacba, Michiro Isobe, and Satoshi Hamaguchi Journal of Vacuum Science & Technology A 39, 042603 (2021) Read the article → Theoretical calculation boosting the chemical vapor deposition growth of graphene film    Ting Cheng, Luzhao Sun, Zhirong Liu, Feng Ding, and Zhongfan Liu APL Materials 9, 060906 (2021) Read the article → Geometric invariance of determining and resonating centers: Odd- and any-number limitations of Pyragas control  B. de Wolff, and I. Schneider Chaos 31, 063125 (2021) Read the article → Phase of particle-level velocity perturbations determines the fate of Rayleigh–Bénard convection cells in 2D Yukawa liquids  Pawandeep Kaur, and Rajaraman Ganesh Physics of Plasmas 28, 063701 (2021) Read the article → Comment on "Bound states and the potential parameter spectrum" [J. Math. Phys. 61, 062103 (2020)]  Francisco M. Fernández Journal of Mathematical Physics 62, 064101 (2021) Read the article → Effect of water models on structure and dynamics of lignin in solution          Md Masrul Huda, Nusrat Jahan, and Neeraj Rai AIP Advances 11, 065024 (2021) Read the article → How mass disorder affects heat conduction in ternary amorphous alloys    Tatsuki Ichikawa, Emi Minamitani, Yuzo Shigesato, Makoto Kashiwagi, and Takuma Shiga AIP Advances 11, 065026 (2021) Read the article → Dynamics of uniaxial-to-biaxial nematics switching in suspensions of hard cuboids    Effran Mirzad Rafael, Luca Tonti, Daniel Corbett, Alejandro Cuetos, and Alessandro Patti Physics of Fluids 33, 067115 (2021) Read the article → LayerPCM: An implicit scheme for dielectric screening from layered substrates  Jannis Krumland, Gabriel Gil, Stefano Corni, and Caterina Cocchi J. Chem. Phys. 154, 224114 (2021) Read the article → Many-body van der Waals interactions beyond the dipole approximation  Dario Massa, Alberto Ambrosetti, and Pier Luigi Silvestrelli J. Chem. Phys. 154, 224115 (2021) Read the article → Low communication high performance ab initio density matrix renormalization group algorithms    Huanchen Zhai, and Garnet Kin-Lic Chan J. Chem. Phys. 154, 224116 (2021) Read the article → Combination of recommender system and single-particle diagnosis for accelerated discovery of novel nitrides  Yukinori Koyama, Atsuto Seko, Isao Tanaka, Shiro Funahashi, and Naoto Hirosaki J. Chem. Phys. 154, 224117 (2021) Read the article → Anomalously low friction of confined monolayer water with a quadrilateral structure  JinChuan Li, YinBo Zhu, Jun Xia, JingCun Fan, HengAn Wu, and FengChao Wang J. Chem. Phys. 154, 224508 (2021) Read the article → Flexoelectric electricity generation by crumpling graphene  Brahmanandam Javvaji, Ranran Zhang, Xiaoying Zhuang, and Harold S. Park Journal of Applied Physics 129, 225107 (2021) Read the article → Requirements for an accurate dispersion-corrected density functional    Alastair J. A. Price, Kyle R. Bryenton, and Erin R. Johnson J. Chem. Phys. 154, 230902 (2021) Read the article → Estimation of the equilibrium free energy for glasses using the Jarzynski equality  H. A. Vinutha, and Daan Frenkel J. Chem. Phys. 154, 231101 (2021) Read the article → Phononic analyses of rectangular graphene and annular graphene under in-plane shear stress  Qing-Gang Li, Xiao-Meng Zhang, Chao Si, Long Han, Ying-Jie Zhong, Xiao-Dong Wang, and Long Jiao Journal of Applied Physics 129, 233101 (2021) Read the article → Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states  Yanze Wu, and Joseph E. Subotnik J. Chem. Phys. 154, 234101 (2021) Read the article → Deep learning combined with IAST to screen thermodynamically feasible MOFs for adsorption-based separation of multiple binary mixtures  Ryther Anderson, and Diego A. Gómez-Gualdrón J. Chem. Phys. 154, 234102 (2021) Read the article → Focal-point approach with pair-specific cusp correction for coupled-cluster theory  Andreas Irmler, Alejandro Gallo, and Andreas Grüneis J. Chem. Phys. 154, 234103 (2021) Read the article → Time-dependent optimized coupled-cluster method for multielectron dynamics. IV. Approximate consideration of the triple excitation amplitudes    Himadri Pathak, Takeshi Sato, and Kenichi L. Ishikawa J. Chem. Phys. 154, 234104 (2021) Read the article → Light–matter quantum dynamics of complex laser-driven systems    Ivan Gonoskov, and Stefanie Gräfe J. Chem. Phys. 154, 234106 (2021) Read the article → Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory  Jeffrey B. Schriber, Dominic A. Sirianni, Daniel G. A. Smith, Lori A. Burns, Doree Sitkoff, Daniel L. Cheney, and C. David Sherrill J. Chem. Phys. 154, 234107 (2021) Read the article → Mapping wave packet bifurcation at a conical intersection in CH3I by attosecond XUV transient absorption spectroscopy      Kristina F. Chang, Han Wang, Sonia M. Poullain, David Prendergast, Daniel M. Neumark, and Stephen R. Leone J. Chem. Phys. 154, 234301 (2021) Read the article → Theoretical rovibronic spectroscopy of the calcium monohydroxide radical (CaOH)  Alec Owens, Victoria H. J. Clark, Alexander Mitrushchenkov, Sergei N. Yurchenko, and Jonathan Tennyson J. Chem. Phys. 154, 234302 (2021) Read the article → Tuning thermoelectric efficiency of monolayer indium nitride by mechanical strain  M. M. Cicek, M. Demirtas, and E. Durgun Journal of Applied Physics 129, 234302 (2021) Read the article → Superposition-state N2+ produced in the intermolecular charge transfer from low-energy Ar+ to N2    Jie Hu, Jing-Chen Xie, Chun-Xiao Wu, and Shan Xi Tian J. Chem. Phys. 154, 234303 (2021) Read the article → Electron binding energies and Dyson orbitals of OnH2n+1+,0,− clusters: Double Rydberg anions, Rydberg radicals, and micro-solvated hydronium cations  Ernest Opoku, Filip Pawłowski, and Joseph Vincent Ortiz J. Chem. Phys. 154, 234304 (2021) Read the article → Seemingly asymmetric atom-localized electronic densities following laser-dissociation of homonuclear diatomics  Foudhil Bouakline, and Peter Saalfrank J. Chem. Phys. 154, 234305 (2021) Read the article → Transition pathway of hydrogen bond switching in supercooled water analyzed by the Markov state model    Takuma Kikutsuji, Kang Kim, and Nobuyuki Matubayasi J. Chem. Phys. 154, 234501 (2021) Read the article → Elucidating the mechanism behind the infrared spectral features and dynamics observed in the carbonyl stretch region of organic carbonates interacting with lithium ions  Kristen D. Fulfer, Susith R. Galle Kankanamge, Xiaobing Chen, Kaylee T. Woodard, and Daniel G. Kuroda J. Chem. Phys. 154, 234504 (2021) Read the article → Dynamics in the plastic crystalline phase of cyanocyclohexane and isocyanocyclohexane probed by 1H field cycling NMR relaxometry  Elisa Carignani, Max Flämig, Lucia Calucci, and Ernst A. Rössler J. Chem. Phys. 154, 234506 (2021) Read the article → Multiscale modeling of structure formation of C60 on insulating CaF2 substrates    William Janke, and Thomas Speck J. Chem. Phys. 154, 234701 (2021) Read the article → First-principles study of solid-state properties of adrenergic neurotransmitters, orthorhombic noradrenaline, and monoclinic adrenaline  R. L. Araújo, J. X. Lima Neto, C. A. Barboza, J. I. N. Oliveira, R. M. Tromer, J. M. Henriques, and U. L. Fulco Journal of Applied Physics 129, 234702 (2021) Read the article → Formation of a Ti–Cu(111) single atom alloy: Structure and CO binding  Junjie Shi, Cameron J. Owen, Hio Tong Ngan, Siyu Qin, Vikram Mehar, Philippe Sautet, and Jason F. Weaver J. Chem. Phys. 154, 234703 (2021) Read the article → Machine-learning accelerated geometry optimization in molecular simulation  Yilin Yang, Omar A. Jiménez-Negrón, and John R. Kitchin J. Chem. Phys. 154, 234704 (2021) Read the article → Computational discovery of stable and metastable ternary oxynitrides  Abhishek Sharan, and Stephan Lany J. Chem. Phys. 154, 234706 (2021) Read the article → A soft x-ray probe of a titania photoelectrode sensitized with a triphenylamine dye    Robert H. Temperton, Jack Hart, Nektarios Verykokkos, Elizabeth Gibson, and James N. O'Shea J. Chem. Phys. 154, 234707 (2021) Read the article → Interfacial engineering for the enhancement of interfacial thermal conductance in GaN/AlN heterostructure  Quanjie Wang, Xujun Wang, Xiangjun Liu, and Jie Zhang Journal of Applied Physics 129, 235102 (2021) Read the article → Molecular dynamics study of water channels in natural and synthetic amyloid-β fibrils  S. R. Natesh, A. R. Hummels, J. R. Sachleben, T. R. Sosnick, K. F. Freed, J. F. Douglas, S. C. Meredith, and E. J. Haddadian J. Chem. Phys. 154, 235102 (2021) Read the article → Assessing the quantum effect in classical thermal conductivity of amorphous silicon  Yanguang Zhou Journal of Applied Physics 129, 235104 (2021) Read the article → Oscillation in the electrical conductivity of a thick graphene oxide membrane  L. Jamilpanah, M. Alihosseini, S. Ghasemi, N. Hassani, F. Peymanirad, S. M. Mohseni, and M. Neek-Amal Journal of Applied Physics 129, 235105 (2021) Read the article → Metal–insulator transition in RNiO3 (R = Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er) induced by Li doping: A first-principles study  Yuanyuan Cui, Xiao Liu, Wei Fan, Junsong Ren, and Yanfeng Gao Journal of Applied Physics 129, 235107 (2021) Read the article → Observation of the critical state to multiple-type Dirac semimetal phases in KMgBi  D. F. Liu, L. Y. Wei, C. C. Le, H. Y. Wang, X. Zhang, N. Kumar, C. Shekhar, N. B. M. Schröter, Y. W. Li, D. Pei, L. X. Xu, P. Dudin, T. K. Kim, C. Cacho, J. Fujii, I. Vobornik, M. X. Wang, L. X. Yang, Z. K. Liu, Y. F. Guo, J. P. Hu, C. Felser, S. S. P. Parkin, and Y. L. Chen Journal of Applied Physics 129, 235109 (2021) Read the article → Electronic and doping properties of hexagonal silicon carbide with stacking faults induced cubic inclusions    Pei Li, Xiaolan Yan, Jiabin Chen, Peng Dong, and Bing Huang Journal of Applied Physics 129, 235703 (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. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.