Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert September 2021 Quantum Chemistry My Settings Measuring packing length in simulations for different polymer architectures    Sai Vineeth Bobbili, and Scott T. Milner Journal of Rheology 65, 1245 (2021) Read the article → Microrheology analysis in molecular dynamics simulations: Finite box size correction  Jeffrey G. Ethier, Pouria Nourian, Rafikul Islam, Rajesh Khare, and Jay D. Schieber Journal of Rheology 65, 1255 (2021) Read the article → Ab initio study of three-fold methyl torsion in 2-methyl-3-hydroxypyridine in ground electronic state (S0)  Ankit K. Srivastava, and Swasti Saxena AIP Conference Proceedings 2369, 020007 (2021) Read the article → Effect of D-block element Co 2+ substitution on structural and vibrational properties of spinel ferrites  Kaliram Patil, S. Phadke, and A. Mishra AIP Conference Proceedings 2369, 020015 (2021) Read the article → Effects of graphene nanosheet on the enhancement of thermal conductivity of ethylene glycol nanofluids  Sakti Pada Shit, Nanda Kumar Ghosh, and Sudipta Pal AIP Conference Proceedings 2369, 020023 (2021) Read the article → DFT study of thymine adsorption on Zr doped graphene  Jawaher Qasem, and Baliram G. Lone AIP Conference Proceedings 2369, 020034 (2021) Read the article → Carbon monoxide sensor using co-doped graphene nanoribbon optimized with DFT  Deji, Jyoti, B. C. Choudhary, and Ramesh K. Sharma AIP Conference Proceedings 2369, 020040 (2021) Read the article → Computational investigation on 4-(2-Oxo-2H-benzo[h] chromen-4-ylmethoxy)-benzaldehyde benzofuran coumarin derivative  Sucheta Mallikarjunaiah, Pramod Ajjampura Girish, and Renuka Challakere Gurumurthy AIP Conference Proceedings 2369, 020042 (2021) Read the article → Highly transparent graphene oxide composited TiO2 thin film as efficient photoanode for dye-sensitized solar cells  Mrinmoy Chakraborty, Rounak Banerjee, and Rabindra Nath Gayen AIP Conference Proceedings 2369, 020062 (2021) Read the article → Study of phonon dispersion and dynamical elastic constants for bcc binary molybdenum-niobium alloys  A. V. Nag, P. Kumar, D. S. Tripathi, N. K. Bhatt, P. R. Vyas, and V. B. Gohel AIP Conference Proceedings 2369, 020064 (2021) Read the article → Improved photoelectrochemical performance of ultra thin g-C3N4 nanosheet: A comparative study from bulk to nanoscale  Nasima Khatun, Sutapa Dey, and Somnath C. Roy AIP Conference Proceedings 2369, 020077 (2021) Read the article → Tuning of electronic and magnetic properties in 2D van der Waals hybrid ferromagnet (Fe3GeTe2/Co3GeTe2)  K. M. Athira, B. R. Bhagat, and Alpa Dashora AIP Conference Proceedings 2369, 020079 (2021) Read the article → First-principle calculations of the electronic structure of intrinsic defects and impurities of alkali metals in SiS2  Dmytro Bletskan, Vasyl Vakulchak, and Alexander Malets AIP Conference Proceedings 2369, 020102 (2021) Read the article → A variational theory of zero field electronic specific heat of Anderson lattice model: An application to colossal magnetoresistive manganites (Re1-xAxMnO3)  Sunil Panwar, and Ishwar Singh AIP Conference Proceedings 2369, 020106 (2021) Read the article → A molecular dynamics simulation study of osmolyte effects on solution conformations of [Met]-enkephalin  Apramita Chand, K. Sandeep Rao, and Snehasis Chowdhuri AIP Conference Proceedings 2369, 020119 (2021) Read the article → A promising cathode material with high Na content for Na-ion battery applications from ab-initio calculations  Vishnu Sudarsanan, Anu Maria Augustine, and P. Ravindran AIP Conference Proceedings 2369, 020120 (2021) Read the article → Sensing behavior of poly-9 vinyl carbazole for 6-Thioguanine anti-cancer drug: A DFT study  Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava AIP Conference Proceedings 2369, 020124 (2021) Read the article → Graphene oxide nanoribbons decorated with Cu and CuO as H2S gas sensor optimized with DFT  R. Jyoti, Deji, B. C. Choudhary, and Ramesh K. Sharma AIP Conference Proceedings 2369, 020130 (2021) Read the article → Highly efficient degradation of phenol via metal sulphides  Upendra Kumar, Satadeep Bhattacharjee, and Seung-Cheol Lee AIP Conference Proceedings 2369, 020135 (2021) Read the article → Phase behaviour analysis of a benzoic acid homologue: Theoretical study  Punyatoya Das, and P. Lakshmi Praveen AIP Conference Proceedings 2369, 020146 (2021) Read the article → Revealing the optoelectronic properties of tin-based vacancy ordered double perovskites: K2SnBr6 and Rb2SnBr6  P. D. Sreedevi, and P. Ravindran AIP Conference Proceedings 2369, 020149 (2021) Read the article → The electronic and optical properties of CH3CH2NH3PbI3: A first principles study  Tarun Kumar Joshi, Giriraj Sharma, Ajay Singh Verma, and Saral Kumar Gupta AIP Conference Proceedings 2369, 020150 (2021) Read the article → Studies on molecular structure, UV-visible and HOMO-LUMO analyses of coumarin dye using DFT computational methods  B. Shivaleela, and S. M. Hanagodimath AIP Conference Proceedings 2369, 020151 (2021) Read the article → Influence of cationic substitution on the electronic structure of Cu7SiS5I and Ag7SiS5I compounds  Dmytro Bletskan, Vasyl Vakulchak, Vladimír Lisý, and Ihor Studenyak AIP Conference Proceedings 2369, 020154 (2021) Read the article → Ab initio studies of binary alloy clusters  Ashwani Kumar, and Rakesh Sharma AIP Conference Proceedings 2369, 020160 (2021) Read the article → Thermoelectric properties of bilayer graphene: Effect of screening  R. F. Chinnappagoudra, M. D. Kamatagi, and N. R. Patil AIP Conference Proceedings 2369, 020161 (2021) Read the article → Eu3+ luminescence – A local structural probe in Li5La3M2O12 (M = Nb, Ta) with garnet structure  S. Asiri Naidu, and Hansnath Tiwari AIP Conference Proceedings 2369, 020167 (2021) Read the article → A first principle study of thermo-physical properties of RhN under high temperatures and high pressures  Atul Gour, Madhu Sarwan, Rajaram Ravte, Surendra N. Tripati, Suman Yadav, and Sadhna Singh AIP Conference Proceedings 2369, 020169 (2021) Read the article → Preparation and optical properties of nickel nanoparticles implanted carbon membranes  Disha Harinkhere, K. K. Choudhary, and Netram Kaurav AIP Conference Proceedings 2369, 020201 (2021) Read the article → Donor-based qubits for quantum computing in silicon    J. C. McCallum, B. C. Johnson, and T. Botzem Applied Physics Reviews 8, 031314 (2021) Read the article → Robust self-gated-carriers enabling highly sensitive wearable temperature sensors      Hongjian Zhang, Kui Xu, Yufei Lu, Haodong Liu, Wenqi Han, Yang Zhao, Ruizi Li, Zhentao Nie, Feng Xu, Jixin Zhu, and Wei Huang Applied Physics Reviews 8, 031416 (2021) Read the article → Near-room temperature ferromagnetic behavior of single-atom-thick 2D iron in nanolaminated ternary MAX phases      Youbing Li, Jinghua Liang, Haoming Ding, Jun Lu, Xulin Mu, Pengfei Yan, Xiao Zhang, Ke Chen, Mian Li, Per O. Å. Persson, Lars Hultman, Per Eklund, Shiyu Du, Hongxin Yang, Zhifang Chai, and Qing Huang Applied Physics Reviews 8, 031418 (2021) Read the article → Perspective on the Refractive-Index Gas Metrology Data Landscape      Patrick M. C. Rourke Journal of Physical and Chemical Reference Data 50, 033104 (2021) Read the article → Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations    V. S. Sandeep Inakollu, and Haibo Yu Structural Dynamics 8, 054101 (2021) Read the article → Shake loss intensities in x-ray photoelectron spectroscopy: Theory, experiment, and atomic composition accuracy for MgO and related compounds  Paul S. Bagus, C. R. Brundle, and B. Vincent Crist Journal of Vacuum Science & Technology A 39, 063206 (2021) Read the article → Uniform continuity bounds for characteristics of multipartite quantum systems  M. E. Shirokov J. Math. Phys. 62, 092206 (2021) Read the article → Field-aligned potential drops in nonthermal plasmas: Application to plasma sheet boundary layer  M. Shamir, and G. Murtaza Physics of Plasmas 28, 092903 (2021) Read the article → Lagrangian multiscale simulation of complex flows    Yohei Morii, and Toshihiro Kawakatsu Physics of Fluids 33, 093106 (2021) Read the article → Design and implementation of plasma electron density measurements based on FPGA with all-phase FFT for tokamak devices  Shuangbao Shu, Jin Lai, Zhiqiang Chen, Yong Wang, Yuzhong Zhang, Xiaojie Tao, Xianli Lang, and JingJing Chen Review of Scientific Instruments 92, 093507 (2021) Read the article → Resonance oscillations of a drop or bubble in a viscous vibrating fluid  V. V. Konovalov, D. V. Lyubimov, and T. P. Lyubimova Physics of Fluids 33, 094107 (2021) Read the article → A differential thin film resistance thermometry method for peak thermal conductivity measurements of high thermal conductivity crystals  Yuanyuan Zhou, Chunhua Li, David Broido, and Li Shi Review of Scientific Instruments 92, 094901 (2021) Read the article → Impact of applied biaxial stress on the piezoelectric, elastic, and dielectric properties of scandium aluminum nitride alloys determined by density functional perturbation theory    P. Daoust, Michel Côté, P. Desjardins, and R. A. Masut AIP Advances 11, 095017 (2021) Read the article → Entropy stabilized off-stoichiometric cubic γ-Cu1−xIx phase containing high-density Cu vacancies    Kyunghan Ahn, Myung-Gil Kim, Sungjin Park, and Byungki Ryu AIP Advances 11, 095018 (2021) Read the article → Prediction on the theoretical strength of diamond, c-BN, Cu, and CeO2    Zhao Liu, and Biao Wang AIP Advances 11, 095111 (2021) Read the article → Spot formation in three-dimensional Yukawa liquid  Suruj Kalita, and Rajaraman Ganesh Physics of Fluids 33, 095118 (2021) Read the article → Cavitation in heterogeneous nanopores: The chemical ink-bottle    J. Puibasset AIP Advances 11, 095311 (2021) Read the article → Density-functional theory calculation of magnetic properties of BiFeO3 and BiCrO3 under epitaxial strain  Michael R. Walden, Cristian V. Ciobanu, and Geoff L. Brennecka Journal of Applied Physics 130, 104102 (2021) Read the article → An improved chain of spheres for exchange algorithm    Benjamin Helmich-Paris, Bernardo de Souza, Frank Neese, and Róbert Izsák J. Chem. Phys. 155, 104109 (2021) Read the article → Contributions of higher-order proximal distribution functions to solvent structure around proteins  Razie Yousefi, Gillian C. Lynch, Madeline Galbraith, and B. Montgomery Pettitt J. Chem. Phys. 155, 104110 (2021) Read the article → Nucleus–electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization  Ziyong Chen, and Jun Yang J. Chem. Phys. 155, 104111 (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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