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 Allan Pierce and adiabatic normal modes  JAMES F. LYNCH The Journal of the Acoustical Society of America 149, R5 (2021) Read the article → Probing molecular dynamics with ultrafast electron diffraction  Zhuo-ran Ma, Feng-feng Qi, and Dao Xiang Chinese Journal of Chemical Physics 34, 15 (2021) Read the article → Photodissociation dynamics of CS2 near 204 nm: The S(3PJ)+CS(X1Σ+) channels  Min Zhao, Zhen-xing Li, Ting Xie, Yao Chang, Fu-yan Wu, Qin Wang, Wen-tao Chen, Tao Wang, Xing-an Wang, Kai-jun Yuan, and Xue-ming Yang Chinese Journal of Chemical Physics 34, 95 (2021) Read the article → A one-dimensional flow model enhanced by machine learning for simulation of vocal fold vibration  Zheng Li, Ye Chen, Siyuan Chang, Bernard Rousseau, and Haoxiang Luo The Journal of the Acoustical Society of America 149, 1712 (2021) Read the article → Electronic structure modulation of MoS2 by substitutional Se incorporation and interfacial MoO3 hybridization: Implications of Fermi engineering for electrocatalytic hydrogen evolution and oxygen evolution      Abhishek Parija, Wasif Zaheer, Junsang Cho, Theodore E. G. Alivio, Sirine C. Fakra, Mohammed Al-Hashimi, David Prendergast, and Sarbajit Banerjee Chem. Phys. Rev. 2, 011401 (2021) Read the article → Redefining the concept of hydration water near soft interfaces  Fausto Martelli, Carles Calero, and Giancarlo Franzese Biointerphases 16, 020801 (2021) Read the article → An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy    Shota Tsuru, Marta L. Vidal, Mátyás Pápai, Anna I. Krylov, Klaus B. Møller, and Sonia Coriani Structural Dynamics 8, 024101 (2021) Read the article → Erratum: "Simulation of femtosecond laser ablation and spallation of titanium film based on two-temperature model and molecular dynamics" [J. Laser Appl. 33, 012047 (2021)]  Xumei Wang, Xia Ye, Hongbing Yao, Pengyu Wei, Fei Yin, Jiawei Cong, Yanqun Tong, Lin Zhang, and Weihua Zhu Journal of Laser Applications 33, 029901 (2021) Read the article → Prediction of crystallized phases of amorphous Ta2O5-based mixed oxide thin films using a density functional theory database    Mariana A. Fazio, Le Yang, and Carmen S. Menoni APL Materials 9, 031106 (2021) Read the article → Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability    Marc Stieffenhofer, Tristan Bereau, and Michael Wand APL Materials 9, 031107 (2021) Read the article → Ground state of the polaron hydrogenic atom in a strong magnetic field  Rohan Ghanta Journal of Mathematical Physics 62, 031901 (2021) Read the article → Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas      Lucas J. Stanek, Raymond C. Clay, M. W. C. Dharma-wardana, Mitchell A. Wood, Kristian R. C. Beckwith, and Michael S. Murillo Physics of Plasmas 28, 032706 (2021) Read the article → Description of longitudinal modes in moderately coupled Yukawa systems with the static local field correction      P. Tolias, and F. Lucco Castello Physics of Plasmas 28, 034502 (2021) Read the article → Molecular dynamics simulation on the splitting of shear flow in nanochannels    Hang Yu, Zhengyu Tian, Fan Yang, and Hua Li AIP Advances 11, 035017 (2021) Read the article → Cluster formation and non-metal-to-metal transition in a diamond-shaped graphene-like lattice    Rafael A. Bittencourt, G. da Silva Costa, A. T. da Cunha Lima, and I. C. da Cunha Lima AIP Advances 11, 035121 (2021) Read the article → Photoluminescence excitation spectroscopy for structural and electronic characterization of resonant tunneling diodes for THz applications    M. Cito, O. Kojima, B. J. Stevens, T. Mukai, and R. A. Hogg AIP Advances 11, 035122 (2021) Read the article → Interlayer couplings in silicon/oxide/nitride thin films via laser crystallizations    Minyeong Kim, Min Jin Kang, Eui Sun Hwang, and Byoung-Ho Cheong AIP Advances 11, 035128 (2021) Read the article → Exact time scale of energy exchange in triad interactions of homogeneous isotropic turbulence  T. Wu, L. Fang, and Z. Wang Physics of Fluids 33, 035136 (2021) Read the article → Magnetic and electronic properties of transition metal doped aluminium nitride: Haldane's approach combined with ab initio results    Parvathy Harikumar, S. Mathi Jaya, and Sharat Chandra AIP Advances 11, 035222 (2021) Read the article → First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid    Yoong-Kee Choe, Eiji Tsuchida, Kazuya Tokuda, Jun Otsuka, Yoshihiro Saito, Atsunobu Masuno, and Hiroyuki Inoue AIP Advances 11, 035224 (2021) Read the article → Effects of Fe doping on the visible light absorption and bandgap tuning of lead-free (CsSnCl3) and lead halide (CsPbCl3) perovskites for optoelectronic applications    M. I. Kholil, M. T. H. Bhuiyan, M. Atikur Rahman, M. S. Ali, and M. Aftabuzzaman AIP Advances 11, 035229 (2021) Read the article → Density functional investigation of cytosine on platinum decorated graphene  Shamsan Ali, and Baliram Lone AIP Conference Proceedings 2335, 080001 (2021) Read the article → The structural, electronic and optical properties of in-doped ZnO monolayer: A first principles study  Sandhya Y. Wakhare, and Mrinalini D. Deshpande AIP Conference Proceedings 2335, 080013 (2021) Read the article → Classical molecular dynamics  Charles L. Brooks, David A. Case, Steve Plimpton, Benoît Roux, David van der Spoel, and Emad Tajkhorshid J. Chem. Phys. 154, 100401 (2021) Read the article → Electron mobility in monolayer WS2 encapsulated in hexagonal boron-nitride  Y. Wang, T. Sohier, K. Watanabe, T. Taniguchi, M. J. Verstraete, and E. Tutuc Appl. Phys. Lett. 118, 102105 (2021) Read the article → Origin of large magnetostriction in palladium cobalt and palladium nickel alloys: Strong pseudo-dipole interactions between palladium–cobalt and palladium–nickel atomic pairs  Takashi Harumoto, Ji Shi, Yoshio Nakamura, and Akira Takahashi Appl. Phys. Lett. 118, 102401 (2021) Read the article → Enhanced dielectric and piezoelectric properties of manganese-doped Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals by alternating current poling  Haotian Wan, Chengtao Luo, Ching-Chang Chung, Yohachi Yamashita, and Xiaoning Jiang Appl. Phys. Lett. 118, 102904 (2021) Read the article → Micro-mechanical assembly and characterization of high-quality Fabry–Pérot microcavities for the integration of two-dimensional materials  Christoph Rupprecht, Nils Lundt, Matthias Wurdack, Petr Stepanov, Eliezer Estrecho, Maxime Richard, Elena A. Ostrovskaya, Sven Höfling, and Christian Schneider Appl. Phys. Lett. 118, 103103 (2021) Read the article → Electrically programmable multilevel nonvolatile memories based on solution-processed organic floating-gate transistors  Miho Higashinakaya, Takashi Nagase, Hayato Abe, Reitaro Hattori, Shion Tazuhara, Takashi Kobayashi, and Hiroyoshi Naito Appl. Phys. Lett. 118, 103301 (2021) Read the article → Effect of atom substitutions on the magnetic properties in Ce2Fe17: Toward permanent magnet applications  Li Yin, and David S. Parker Journal of Applied Physics 129, 103902 (2021) Read the article → Analytical Hessians for Ewald and particle mesh Ewald electrostatics    Andrew C. Simmonett, and Bernard R. Brooks J. Chem. Phys. 154, 104101 (2021) Read the article → Effective screening of medium-assisted van der Waals interactions between embedded particles  Johannes Fiedler, Michael Walter, and Stefan Yoshi Buhmann J. Chem. Phys. 154, 104102 (2021) Read the article → Effect of surface temperature on quantum dynamics of H2 on Cu(111) using a chemically accurate potential energy surface  Joy Dutta, Souvik Mandal, Satrajit Adhikari, Paul Spiering, Jörg Meyer, and Mark F. Somers J. Chem. Phys. 154, 104103 (2021) Read the article → Near-resonant effects in the quantum dynamics of the H + + H+ charge transfer reaction and isotopic variants  Cristina Sanz-Sanz, Alfredo Aguado, and Octavio Roncero J. Chem. Phys. 154, 104104 (2021) Read the article → Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene  Flavia Aleotti, Daniel Aranda, Martha Yaghoubi Jouybari, Marco Garavelli, Artur Nenov, and Fabrizio Santoro J. Chem. Phys. 154, 104106 (2021) Read the article → Path-integral calculation of the fourth virial coefficient of helium isotopes  Giovanni Garberoglio, and Allan H. Harvey J. Chem. Phys. 154, 104107 (2021) Read the article → Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)  Fang Liu, Michael Filatov, and Todd J. Martínez J. Chem. Phys. 154, 104108 (2021) Read the article → Light–matter interaction of a molecule in a dissipative cavity from first principles    Derek S. Wang, Tomáš Neuman, Johannes Flick, and Prineha Narang J. Chem. Phys. 154, 104109 (2021) Read the article → Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane    Lea M. Ibele, Yorick Lassmann, Todd J. Martínez, and Basile F. E. Curchod J. Chem. Phys. 154, 104110 (2021) Read the article → Population analysis with Wannier orbitals  Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, and Manish Jain J. Chem. Phys. 154, 104111 (2021) Read the article → Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation  Ruth H. Tichauer, Johannes Feist, and Gerrit Groenhof J. Chem. Phys. 154, 104112 (2021) Read the article → Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching  Dong Zheng, Ying Yuan, and Feng Wang J. Chem. Phys. 154, 104113 (2021) Read the article → Combining wavefunction frozen-density embedding with one-dimensional periodicity  Karin Fink, and Sebastian Höfener J. Chem. Phys. 154, 104114 (2021) Read the article → Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach  Bin Zhao, and Uwe Manthe J. Chem. Phys. 154, 104115 (2021) Read the article → Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking  Adrian L. Dempwolff, Alexandra M. Belogolova, Alexander B. Trofimov, and Andreas Dreuw J. Chem. Phys. 154, 104117 (2021) Read the article → Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation    Dmitry V. Makhov, and Dmitrii V. Shalashilin J. Chem. Phys. 154, 104119 (2021) Read the article → Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach  Edward Ditler, Chandan Kumar, and Sandra Luber J. Chem. Phys. 154, 104121 (2021) Read the article → A phase diagram for energy flow-limited reactivity    Chenghao Zhang, Edwin L. Sibert, and Martin Gruebele J. Chem. Phys. 154, 104301 (2021) Read the article → Electron attachment to representative cations composing ionic liquids  Iwona Anusiewicz, Sylwia Freza, Maciej Bobrowski, and Piotr Skurski J. Chem. Phys. 154, 104302 (2021) Read the article → Rainbow scattering in rotationally inelastic collisions of HCl and H2  Masato Morita, Junxiang Zuo, Hua Guo, and Naduvalath Balakrishnan J. Chem. Phys. 154, 104304 (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.