Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2021 Quantum Chemistry My Settings Magnetooscillations of temperature and microwave absorption in a highly correlated 2D electron gas on liquid helium  Yu. P. Monarkha Low Temperature Physics 47, 269 (2021) Read the article → Analysis of Dirac and Weyl points in topological semimetals via oscillation effects  G. P. Mikitik, and Yu. V. Sharlai Low Temperature Physics 47, 312 (2021) Read the article → Conformational composition of 1-butanol in matrix isolation  I. Doroshenko, Ye. Vaskivsky, Ye. Chernolevskaya, and O. Doroshenko Low Temperature Physics 47, 318 (2021) Read the article → Coronene-uracil complexes embedded in argon matrices: FTIR spectroscopy and quantum-mechanical calculations  S. G. Stepanian, A. Yu. Ivanov, V. A. Karachevtsev, and L. Adamowicz Low Temperature Physics 47, 325 (2021) Read the article → Conductors, Insulators, and Solar Cells: A Simple Introduction  Girolamo Di Francia The Physics Teacher 59, 363 (2021) Read the article → Molecular mechanism of catalpol in the treatment of diabetes mellitus based on network pharmacology and molecular docking  Xinyao Ouyang AIP Conference Proceedings 2350, 020004 (2021) Read the article → Water interaction with dielectric surface: A combined ab initio modeling and experimental study    Vitaliy Yurkiv, Jingwei Wu, Subhayan Halder, Rafael Granda, Abhilash Sankaran, Alexander L. Yarin, and Farzad Mashayek Physics of Fluids 33, 042012 (2021) Read the article → Friedel sum rule at finite temperature in hot dense plasmas  Gérald Faussurier, and Christophe Blancard Physics of Plasmas 28, 042710 (2021) Read the article → Calculation of rovibrational eigenstates of using ScalIT    János Sarka, Debojyoti Das, and Bill Poirier AIP Advances 11, 045033 (2021) Read the article → A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods    Benjamin Helmich-Paris J. Chem. Phys. 154, 164104 (2021) Read the article → Improved predictions of thermomechanical properties of molecular crystals from energy and dispersion corrected DFT  X. Bidault, and S. Chaudhuri J. Chem. Phys. 154, 164105 (2021) Read the article → A polarizable three-layer frozen density embedding/molecular mechanics approach    Franco Egidi, Sara Angelico, Piero Lafiosca, Tommaso Giovannini, and Chiara Cappelli J. Chem. Phys. 154, 164107 (2021) Read the article → A fast and robust trajectory surface hopping method: Application to the intermolecular photodissociation of a carbon dioxide dimer cation (CO2)2+  Manabu Kanno, Toshiaki Maeda, Yuji Nakashima, Fuminori Misaizu, and Hirohiko Kono J. Chem. Phys. 154, 164108 (2021) Read the article → Fast Ewald summation for electrostatic potentials with arbitrary periodicity    D. S. Shamshirgar, J. Bagge, and A.-K. Tornberg J. Chem. Phys. 154, 164109 (2021) Read the article → DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings    Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauss, and Frank Neese J. Chem. Phys. 154, 164110 (2021) Read the article → Space–time histories approach to fast stochastic simulation of bimolecular reactions  Thorsten Prüstel, and Martin Meier-Schellersheim J. Chem. Phys. 154, 164111 (2021) Read the article → On the molecular electronic flux: Role of nonadiabaticity and violation of conservation    Kota Hanasaki, and Kazuo Takatsuka J. Chem. Phys. 154, 164112 (2021) Read the article → Multi-body effects in a coarse-grained protein force field      Jiang Wang, Nicholas Charron, Brooke Husic, Simon Olsson, Frank Noé, and Cecilia Clementi J. Chem. Phys. 154, 164113 (2021) Read the article → Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections  József Csóka, and Mihály Kállay J. Chem. Phys. 154, 164114 (2021) Read the article → Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model  Rebecca K. Lindsey, Sorin Bastea, Nir Goldman, and Laurence E. Fried J. Chem. Phys. 154, 164115 (2021) Read the article → For an ab initio calculation of the magnetic excitations: RelaxSE!  Elisa Rebolini, and Marie-Bernadette Lepetit J. Chem. Phys. 154, 164116 (2021) Read the article → Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements  Robert Hellmann, Christof Gaiser, Bernd Fellmuth, Tatjana Vasyltsova, and Eckard Bich J. Chem. Phys. 154, 164304 (2021) Read the article → A comparison of the chemical bonding and reactivity of Si8H8O12 and Ge8H8O12: A theoretical study  Jules Tshishimbi Muya, Kelling J. Donald, Arnout Ceulemans, and Carol Parish J. Chem. Phys. 154, 164305 (2021) Read the article → Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum  Anne S. Hansen, Rachel M. Huchmala, Emil Vogt, Mark A. Boyer, Trisha Bhagde, Michael F. Vansco, Casper V. Jensen, Alexander Kjærsgaard, Henrik G. Kjaergaard, Anne B. McCoy, and Marsha I. Lester J. Chem. Phys. 154, 164306 (2021) Read the article → Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra  Emil Vogt, Rachel M. Huchmala, Casper V. Jensen, Mark A. Boyer, Jens Wallberg, Anne S. Hansen, Alexander Kjærsgaard, Marsha I. Lester, Anne B. McCoy, and Henrik G. Kjaergaard J. Chem. Phys. 154, 164307 (2021) Read the article → Extension of Kirkwood–Buff theory to solids and its application to the compressibility of fcc argon  Masafumi Miyaji, Bastien Radola, Jean-Marc Simon, and Peter Krüger J. Chem. Phys. 154, 164506 (2021) Read the article → Homogenous nucleation rate of CO2 hydrates using transition interface sampling  A. Arjun, and Peter G. Bolhuis J. Chem. Phys. 154, 164507 (2021) Read the article → Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants  Vikram Khanna, Jamshed Anwar, Daan Frenkel, Michael F. Doherty, and Baron Peters J. Chem. Phys. 154, 164509 (2021) Read the article → Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water  Mohd Moid, Srikanth Sastry, Chandan Dasgupta, Tod A. Pascal, and Prabal K. Maiti J. Chem. Phys. 154, 164510 (2021) Read the article → Computing the frequency fluctuation dynamics of highly coupled vibrational transitions using neural networks  Xiaoliu Zhang, Xiaobing Chen, and Daniel G. Kuroda J. Chem. Phys. 154, 164514 (2021) Read the article → Solar to hydrocarbon production using metal-free water-soluble bulk heterojunction of conducting polymer nanoparticle and graphene oxide  Hsiang-Ting Lien, Yu-Chung Chang, Chih-Yang Huang, Hsin-Cheng Hsu, Sun-Tang Chang, Deniz P. Wong, Chia-Hsin Wang, Chen-Hao Wang, Kuei-Hsien Chen, and Li-Chyong Chen J. Chem. Phys. 154, 164707 (2021) Read the article → Upstream events dictate interfacial slip in geometrically converging nanopores  Nilanjan Mondal, Abhirup Chaudhuri, Chirodeep Bakli, and Suman Chakraborty J. Chem. Phys. 154, 164709 (2021) Read the article → Point defects in crystals of charged colloids    Rinske M. Alkemade, Marjolein de Jager, Berend van der Meer, Frank Smallenburg, and Laura Filion J. Chem. Phys. 154, 164905 (2021) Read the article → Kinetics analysis of the electron transfer from nano-TiO2 to O2 through on-line absorptions and theoretical modeling  Baoshun Liu, Zhizhou Wu, and Liuyang Li Journal of Applied Physics 129, 165106 (2021) Read the article → The mechanism of alkali doping in CsPbBr3: A first-principles perspective  Xuyang Zhang, Qingwei Ma, Ruiping Li, Changqing Lin, Dan Huang, and Yingchun Cheng Journal of Applied Physics 129, 165110 (2021) Read the article → Perspective on the physics of two-dimensional perovskites in high magnetic field      Alessandro Surrente, Michał Baranowski, and Paulina Plochocka Appl. Phys. Lett. 118, 170501 (2021) Read the article → Extreme ultraviolet photoemission of a tin-based photoresist    Yu Zhang, Jarich Haitjema, Sonia Castellanos, Olivier Lugier, Najmeh Sadegh, Ruslan Ovsyannikov, Erika Giangrisostomi, Fredrik O. L. Johansson, Elin Berggren, Andreas Lindblad, and Albert M. Brouwer Appl. Phys. Lett. 118, 171903 (2021) Read the article → Electronic properties and tunability of the hexagonal SiGe alloys  Zhen Wang, Zhaofu Zhang, Sheng Liu, John Robertson, and Yuzheng Guo Appl. Phys. Lett. 118, 172101 (2021) Read the article → Voltage control of skyrmions: Creation, annihilation, and zero-magnetic field stabilization    Yifan Zhou, Rhodri Mansell, and Sebastiaan van Dijken Appl. Phys. Lett. 118, 172409 (2021) Read the article → Enhanced tunnel magnetoresistance in Mn-based perpendicular magnetic tunnel junctions utilizing antiferromagnetically coupled bcc-Co-based interlayer  Kazuya Z. Suzuki, Tomohiro Ichinose, Satoshi Iihama, Ren Monma, and Shigemi Mizukami Appl. Phys. Lett. 118, 172412 (2021) Read the article → Structural, electronic, and charge transfer features for two kinds of MoS2/Cs2PbI4 interfaces with optoelectronic applicability: Insights from first-principles    Yu-Qing Zhao, Zhao-Sheng Liu, Guo-Zheng Nie, Zhong-Hua Zhu, Yi-Feng Chai, Jun-Nian Wang, Meng-Qiu Cai, and Shaolong Jiang Appl. Phys. Lett. 118, 173104 (2021) Read the article → Machine learning assesses multibody terms in a coarse-grained model  A neural network dissects how multibody terms contribute to the effective potential energy of a simplified model of a small protein. Chris Patrick Scilight 2021, 181106 (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. 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