Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2021 Quantum Chemistry My Settings When does a molecule make up its mind?  Speedier laser measurements are unlocking long-sought secrets of chemical dynamics. Johanna L. Miller Physics Today 74, 14 (2021) Read the article → Arrival time and angle fluctuations of sea-surface forward scattering  Seyed Mohammad Reza Mousavi, and Mahmood Karimi The Journal of the Acoustical Society of America 150, 694 (2021) Read the article → Calculation of force constants of sodium by De Launay angular force model  Meena Devi AIP Conference Proceedings 2352, 020002 (2021) Read the article → LNA substitution for RNA in the application of modified TFO: A molecular dynamics study  Vijaya Shri Mall, Rajendra Prasad Ojha, and Rakesh Kumar Tiwari AIP Conference Proceedings 2352, 020003 (2021) Read the article → A DFT based computation of structural, elastic and mechanical properties of VCo2Al  Tavneet Kaur, and M. M. Sinha AIP Conference Proceedings 2352, 020027 (2021) Read the article → Quaternary Heusler compound LiYNiSn: A search of new thermoelectric material by DFT study  Jaspal Singh, Kulwinder Kaur, Megha Goyal, Shakeel Ahmad Khandy, Shobhna Dhiman, and S. S. Verma AIP Conference Proceedings 2352, 020028 (2021) Read the article → Tight-Binding molecular dynamics simulation: Structural properties of liquid molybdenum at melting  D. R. Gohil, N. K. Bhatt, A. B. Patel, and P. R. Vyas AIP Conference Proceedings 2352, 020036 (2021) Read the article → Amorphous structure of binary Ca61Al39 metallic glass close to transition temperature  A. Shankar, N. K. Bhatt, A. B. Patel, and P. R. Vyas AIP Conference Proceedings 2352, 020038 (2021) Read the article → Theoretical investigation of electronic and vibrational properties of topological semimetal LaAuPb  Megha Goyal, and M. M. Sinha AIP Conference Proceedings 2352, 020053 (2021) Read the article → Structure of partially ionized warm aluminum plasma and screened electron-ion interaction  C. S. Rajai, D. R. Gohil, N. K. Bhatt, and P. R. Vyas AIP Conference Proceedings 2352, 020057 (2021) Read the article → Study of temperature dependent elastic properties of CaO  Pooja Vyas, N. K. Bhatt, and P. R. Vyas AIP Conference Proceedings 2352, 020060 (2021) Read the article → Electronic properties of vanadium pentoxide by inelastic scattering method  Gunjan Arora, Pooja K. Joshi, Kishor Kumar, and B. L. Ahuja AIP Conference Proceedings 2352, 020063 (2021) Read the article → Thermoelectric properties of Weyl semi-metal ZrTe  Yuhit Gupta, M. M. Sinha, and S. S. Verma AIP Conference Proceedings 2352, 020064 (2021) Read the article → 6 thioguanine sensing using poly pyrrole: DFT study  Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava AIP Conference Proceedings 2352, 020072 (2021) Read the article → Comparison of Li-ion conduction of Neem gum and Commiphora gum based biopolymer blend electrolytes  R. Praveena, N. Karthiga Shenbagam, and A. Neelaveni AIP Conference Proceedings 2352, 020076 (2021) Read the article → Determination of van der Waals C3 coefficients for titanium carbide MXenes with alkali atoms  Harpreet Kaur, Aman Mahajan, and Bindiya Arora AIP Conference Proceedings 2352, 020079 (2021) Read the article → The physical basis of persistence luminescence in CaAl2O4 lattice based afterglow phosphors  Moirangthem Nara Singh, and R. K. Gartia AIP Conference Proceedings 2352, 020087 (2021) Read the article → First principle investigations of half metallicity in Heusler compounds with X2TiZ (X = V, Cr, Mn, Fe, Co, and Ni; Z = Si, Ge)  Archana Tripathi, Ananya Shankar, and Preetisha Goswami AIP Conference Proceedings 2352, 020092 (2021) Read the article → Propagation of nonlinear electron acoustic solitons in magnetized dense plasma with quantum effects of degenerate electrons  Neelam Rani, and Manikant Yadav AIP Conference Proceedings 2352, 030008 (2021) Read the article → Machine learning for materials discovery: Two-dimensional topological insulators    Gabriel R. Schleder, Bruno Focassio, and Adalberto Fazzio Applied Physics Reviews 8, 031409 (2021) Read the article → Thermal annealing time assisted modification of structural properties of Mg nano ferrite  R. Verma, S. S. Modak, A. Ghosh, and S. N. Kane AIP Conference Proceedings 2352, 040006 (2021) Read the article → Theoretical investigation on dependence of luminescence properties from CdS/ZnS core-shell quantum dots on core size and quantum confinement  Sanjib Kabi, Saikat Chattopadhyay, and Sanat Kumar Das AIP Conference Proceedings 2352, 040007 (2021) Read the article → Optical characterisation of PVA capped CdSe nanocrystalline thin film  Rajeev Kumar AIP Conference Proceedings 2352, 040014 (2021) Read the article → Compositional dependence of structural properties and bandgap of Mg-Co spinel nanoferrite  R. Verma, S. S. Modak, U. P. Deshpande, and S. N. Kane AIP Conference Proceedings 2352, 040018 (2021) Read the article → Static correlation functions in the ground-state of a coupled electron-phonon quantum wire  Devi Puttar, Vishal Verma, Vinayak Garg, and R. K. Moudgil AIP Conference Proceedings 2352, 040039 (2021) Read the article → Numerical simulation of intracellular drug delivery via rapid squeezing  Mehdi Nikfar, Meghdad Razizadeh, Ratul Paul, Yuyuan Zhou, and Yaling Liu Biomicrofluidics 15, 044102 (2021) Read the article → Using the photoinduced L3 resonance shift in Fe and Ni as time reference for ultrafast experiments at low flux soft x-ray sources    Somnath Jana, Shreyas Muralidhar, Johan Åkerman, Christian Schüßler-Langeheine, and Niko Pontius Structural Dynamics 8, 044304 (2021) Read the article → Structural study of stable (4He) and Halo (6He, 8He) helium isotopes using Skyrme pairing force-SKP modified SKM* and SLy4 functionals  Sukhvinder Duhan, Manjeet Singh Gautam, Hitender Khatri, and Rishipal Chahal AIP Conference Proceedings 2352, 050016 (2021) Read the article → Plasmon dispersion in a coupled electron-electron quantum wire system at finite temperature in the RPA  Vishal Verma, Devi Puttar, Vinayak Garg, and R. K. Moudgil AIP Conference Proceedings 2352, 050021 (2021) Read the article → Systematic study of multifragmentation in Au-Au collisions  Supriya Goyal AIP Conference Proceedings 2352, 050025 (2021) Read the article → Fusion-fission of compound nuclei formed in 12,15C induced reactions on 232Th target  Manpreet Kaur, BirBikram Singh, and Manoj K. Sharma AIP Conference Proceedings 2352, 050031 (2021) Read the article → Complete-active-space extended Koopmans theorem method  Ernest R. Davidson, Joseph Vincent Ortiz, and Viktor N. Staroverov J. Chem. Phys. 155, 051102 (2021) Read the article → Strong out-of-plane excitons in 2D hybrid halide double perovskites  Maurizia Palummo, Sara Postorino, Costanza Borghesi, and Giacomo Giorgi Appl. Phys. Lett. 119, 051103 (2021) Read the article → Enhancing elastic properties of single element amorphous solids through long-range interactions  Jaeyun Moon, and Takeshi Egami Appl. Phys. Lett. 119, 051901 (2021) Read the article → Large magnetocaloric effect and excellent mechanical properties near room temperature in Ni-Co-Mn-Ti non-textured polycrystalline alloys  Ziqi Guan, Xinjun Jiang, Jianglong Gu, Jing Bai, Xinzeng Liang, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, and Liang Zuo Appl. Phys. Lett. 119, 051904 (2021) Read the article → Magneto-optical properties of Cr3+ in β-Ga2O3    Jan E. Stehr, Mattias Jansson, Detlev M. Hofmann, Jihyun Kim, Stephen J. Pearton, Weimin M. Chen, and Irina A. Buyanova Appl. Phys. Lett. 119, 052101 (2021) Read the article → Magnetic properties of NbSi2N4, VSi2N4, and VSi2P4 monolayers  Md. Rakibul Karim Akanda, and Roger K. Lake Appl. Phys. Lett. 119, 052402 (2021) Read the article → First principles study of phase stability in Ba-based tantalate complex double perovskites  Justin Gonzales, Jing Hu, Christopher Muhich, Jay Oswald, and Nathan Newman Appl. Phys. Lett. 119, 052901 (2021) Read the article → Cinnamaldehyde adsorption and thermal decomposition on copper surfaces  Bo Chen, Rodrigo Ponce, Jonathan Guerrero-Sánchez, Noboru Takeuchi, and Francisco Zaera Journal of Vacuum Science & Technology A 39, 053205 (2021) Read the article → Nonadiabatic localization of H2 in the field of two external positive tip charges    W. Schattke, M. A. Van Hove, and R. Díez Muiño Journal of Vacuum Science & Technology A 39, 053206 (2021) Read the article → Magnetism and optical properties of LiNbO3 doped with (Fe,Ni,Ga): First-principles calculations  Long Lin, Chencheng Hu, Jingtao Huang, Longbin Yan, Mingjun Zhang, Ruixin Chen, Hualong Tao, and Zhanying Zhang Journal of Applied Physics 130, 053901 (2021) Read the article → Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference    Vibin Abraham, and Nicholas J. Mayhall J. Chem. Phys. 155, 054101 (2021) Read the article → Markov state models from hierarchical density-based assignment  Ion Mitxelena, Xabier López, and David de Sancho J. Chem. Phys. 155, 054102 (2021) Read the article → CAP/EA-ADC method for metastable anions: Computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene  Adrian L. Dempwolff, Alexandra M. Belogolova, Thomas Sommerfeld, Alexander B. Trofimov, and Andreas Dreuw J. Chem. Phys. 155, 054103 (2021) Read the article → Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory    Guorong Weng, and VojtĚch Vlček J. Chem. Phys. 155, 054104 (2021) Read the article → Machine learning to accelerate screening for Marcus reorganization energies  Omri D. Abarbanel, and Geoffrey R. Hutchison J. Chem. Phys. 155, 054106 (2021) Read the article → Variations of the Hartree–Fock fractional-spin error for one electron  Hugh G. A. Burton, Clotilde Marut, Timothy J. Daas, Paola Gori-Giorgi, and Pierre-François Loos J. Chem. Phys. 155, 054107 (2021) Read the article → Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level  A. Manian, R. A. Shaw, I. Lyskov, W. Wong, and S. P. Russo J. Chem. Phys. 155, 054108 (2021) Read the article → Numerically stable optimized effective potential method with standard Gaussian basis sets  Egor Trushin, and Andreas Görling J. Chem. Phys. 155, 054109 (2021) Read the article → Diarsine- vs diphosphine-protected Au13 clusters: Effect of subtle geometric differences on optical property and electronic structure  Yukatsu Shichibu, Fan Zhang, Yuxiang Chen, Masafumi Konishi, Susumu Tanaka, Hiroaki Imoto, Kensuke Naka, and Katsuaki Konishi J. Chem. Phys. 155, 054301 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 AIP Publishing. 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