Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert April 2023 Quantum Chemistry MY SETTINGS > Rheological impact on thermofluidic transport characteristics of generalized Maxwell fluids through a soft nanopore  Priyanka Koner, Subrata Bera, and Hiroyuki Ohshima Physics of Fluids 35, 033612 (2023) Read the article → Deposition and morphology of direct current plasma-polymerized aniline  Sidney M. Palardonio, and Magdaleno R. Vasquez Journal of Vacuum Science & Technology B 41, 034201 (2023) Read the article → Influence of C28H58 on the structure and phase change of C28H58/C22H46 n-alkane mixtures    Yue Long, Zhengzheng Wang, Yaran Cao, Peipei Du, and Bo Xu AIP Advances 13, 035136 (2023) Read the article → Invariant tori of full dimension for a nonlinear Schrödinger equation with an almost periodic potential    Jie Rui AIP Advances 13, 035235 (2023) Read the article → Motile micro-organism based trihybrid nanofluid flow with an application of magnetic effect across a slender stretching sheet: Numerical approach    Fayza Abdel Aziz Elsebaee, Muhammad Bilal, Samy Refahy Mahmoud, Mohammed Balubaid, Muhammad Shuaib, Joshua K. K. Asamoah, and Aatif Ali AIP Advances 13, 035237 (2023) Read the article → Investigation electronic and optical properties of PVA-NiO-Ag nanocomposite utilizing density function theory  Fatema Sattar Jaber, and Hayder M. Abduljalil AIP Conference Proceedings 2591, 040007 (2023) Read the article → Exploring the electronic and optical characteristics of PEO/In2O3 structures for renewable and electronics applications  Huda Bukheet Hassan, Hayder M. Abduljalil, and Ahmed Hashim AIP Conference Proceedings 2591, 040008 (2023) Read the article → The optical constants of amorphous silicon nanostructures  Ali Muhisin, and Nidhal Abdul-Ameer AIP Conference Proceedings 2591, 040023 (2023) Read the article → Influence of titanium NPs on optical characteristics of silver nanostructure for medical and industrial fields  Mohammed H. Abbas, Zinah Sattar Hamad, Ayad Mohammed Nattah, and Ahmed Hashim AIP Conference Proceedings 2591, 040026 (2023) Read the article → Investigating the optical characteristics of PEG/PVP/In2O3 nanocomposites films  Mohammed H. Abbas, Forat H. Alsultany, Aseel Hadi, and Ahmed Hashim AIP Conference Proceedings 2591, 040027 (2023) Read the article → Design, structural and electronic properties of PVA/SeO2 structure: DFT study  Safa Zuhair Hussein, and Hind Ahmed AIP Conference Proceedings 2591, 040036 (2023) Read the article → Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes  Ravishankar Sundararaman, and Kathleen Schwarz J. Chem. Phys. 158, 121102 (2023) Read the article → Formation mechanism of trench defects in green InGaN/GaN multiple quantum wells  Zhiming Shi, Aiqin Tian, Xiaojuan Sun, Xuan Li, Hang Zang, Xujun Su, Hao Lin, Peng Xu, Hui Yang, Jianping Liu, and Dabing Li Journal of Applied Physics 133, 123103 (2023) Read the article → Stochastic transitions: Paths over higher energy barriers can dominate in the early stages    S. P. Fitzgerald, A. Bailey Hass, G. Díaz Leines, and A. J. Archer J. Chem. Phys. 158, 124114 (2023) Read the article → Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions  Yuan Xu, Shu Zhang, Wei Wu, and Peifeng Su J. Chem. Phys. 158, 124116 (2023) Read the article → SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches  Piero Procacci, and Guido Guarnieri J. Chem. Phys. 158, 124117 (2023) Read the article → Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method  Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Nicolai M. Høyer, Kurt V. Mikkelsen, and Stephan P. A. Sauer J. Chem. Phys. 158, 124118 (2023) Read the article → SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital    Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F. Valeev, and Frank Neese J. Chem. Phys. 158, 124120 (2023) Read the article → Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation  M. A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, and A. Dreuw J. Chem. Phys. 158, 124121 (2023) Read the article → Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response  Michael Woodcox, Avik Mahata, Aaron Hagerstrom, Angela Stelson, Chris Muzny, Ravishankar Sundararaman, and Kathleen Schwarz J. Chem. Phys. 158, 124122 (2023) Read the article → Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism  Johannes Tölle, and Garnet Kin-Lic Chan J. Chem. Phys. 158, 124123 (2023) Read the article → Molecular vibrations in the presence of velocity-dependent forces  Erik I. Tellgren, Tanner Culpitt, Laurens D. M. Peters, and Trygve Helgaker J. Chem. Phys. 158, 124124 (2023) Read the article → Novel tungsten nitride crystal providing nanochannels for hydrogen removal and recycling in PFMs  Pengfei Yu, and Bicai Pan J. Chem. Phys. 158, 124125 (2023) Read the article → Ensuring thermodynamic consistency with invertible coarse-graining    Shriram Chennakesavalu, David J. Toomer, and Grant M. Rotskoff J. Chem. Phys. 158, 124126 (2023) Read the article → Predicting allosteric sites using fast conformational sampling as guided by coarse-grained normal modes  Wenjun Zheng J. Chem. Phys. 158, 124127 (2023) Read the article → Perturbation theoretical approaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons  Marco Bauer, and Andreas Dreuw J. Chem. Phys. 158, 124128 (2023) Read the article → Ideal gas reference for association/dissociation reactions: Concentration bias and kinetic reference voltage/potentials in electrolysis  Tobias Binninger, Adrian Heinritz, and Rhiyaad Mohamed J. Chem. Phys. 158, 124129 (2023) Read the article → On the nature of the Schottky anomaly in endohedral water  Tobias Serwatka, Spencer Yim, Patrick Ayotte, and Pierre-Nicholas Roy J. Chem. Phys. 158, 124310 (2023) Read the article → Shell effects on the dielectric properties of core–shell quantum dots  Yujuan Xie, Yingqi Cui, Li Zhang, and Mingli Yang J. Chem. Phys. 158, 124311 (2023) Read the article → Spin–lattice relaxation time in water/graphene-oxide dispersion    G. De Thomasis, A. Galante, G. Fioravanti, L. Ottaviano, M. Alecci, and G. Profeta J. Chem. Phys. 158, 124709 (2023) Read the article → Factors controlling heteroepitaxial phase formation at intermetallic-Al3Sc/liquid interfaces  Hunter Wilkinson, Brianne Boyd, John M. O'Connell, Reilly Knox, Alex J. Rinehart, Bhaskar S. Majumdar, and Deep Choudhuri Journal of Applied Physics 133, 124902 (2023) Read the article → Allosteric communication in the gating mechanism for controlled protein degradation by the bacterial ClpP peptidase  Ashan Dayananda, T. S. Hayden Dennison, Hewafonsekage Yasan Y. Fonseka, Mohammad S. Avestan, Qi Wang, Riina Tehver, and George Stan J. Chem. Phys. 158, 125101 (2023) Read the article → The quaternary question: Determining allostery in spastin through dynamics classification learning and bioinformatics  Maria S. Kelly, Amanda C. Macke, Shehani Kahawatte, Jacob E. Stump, Abigail R. Miller, and Ruxandra I. Dima J. Chem. Phys. 158, 125102 (2023) Read the article → Interaction at a distance: Xenon migration in Mb  Haydar Taylan Turan, Eric Boittier, and Markus Meuwly J. Chem. Phys. 158, 125103 (2023) Read the article → Ultrafast response self-powered UV photodetectors based on GaS/GaN heterojunctions  Zhengliang Lin, Tingting Lin, Tingjun Lin, Xin Tang, Guojie Chen, Jiaying Xiao, Haiyan Wang, Wenliang Wang, and Guoqiang Li Appl. Phys. Lett. 122, 131101 (2023) Read the article → Observation of coherently coupled cation spin dynamics in an insulating ferrimagnetic oxide    C. Klewe, P. Shafer, J. E. Shoup, C. Kons, Y. Pogoryelov, R. Knut, B. A. Gray, H.-M. Jeon, B. M. Howe, O. Karis, Y. Suzuki, E. Arenholz, D. A. Arena, and S. Emori Appl. Phys. Lett. 122, 132401 (2023) Read the article → Thermal conductivity of 2D diamond superstructures in interlayer-bonded twisted bilayer graphene  Afnan Mostafa, Ashwin Ramasubramaniam, and Dimitrios Maroudas Appl. Phys. Lett. 122, 133101 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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