Search Results - "Chemical physics"

Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM) by Tanimura, Yoshitaka

“…An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins…”
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Re-evaluation of the century-old Langmuir isotherm for modeling adsorption phenomena in solution by Azizian, Saeid, Eris, Setareh, Wilson, Lee D.

“…[Display omitted] •The applicability of Langmuir isotherm was revisited for describing adsorption from solution phase.•The effect of solution concentration on…”
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Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: A first-principles study by Yang, Kunqi, Cui, Zhen, Li, Enling, Shen, Yang, Zhang, Lin, Ma, Deming, Yuan, Zhihao, Dong, Yanbo, Zhang, Shuang

“…•Adsorption by metal for WS2 can exhibit semiconducting or metallic behaviors.•WS2 after partial metals adsorption appears magnetic properties.•The adsorption…”
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Molecular dynamics simulation of Couette and Poiseuille Water-Copper nanofluid flows in rough and smooth nanochannels with different roughness configurations by Toghraie, Davood, Hekmatifar, Maboud, Salehipour, Yasaman, Afrand, Masoud

“…•Molecular dynamics simulation of Couette and Poiseuille Water-Copper nanofluid flows.•Rough and smooth nanochannels with different roughness…”
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On the lag phase in amyloid fibril formation by Arosio, Paolo, Knowles, Tuomas P J, Linse, Sara

“…The formation of nanoscale amyloid fibrils from normally soluble peptides and proteins is a common form of self-assembly phenomenon that has fundamental…”
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Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study by Siddique, Areeba, Khalil, Adnan, Almutairi, Badriah S., Bilal Tahir, Muhammad, Ahsan, Taswar, Hannan, Abdul, Elhosiny Ali, H., Alrobei, Hussein, Alzaid, Meshal

“…Hydrogen is becoming a promising and sustainable energy carrier with the advantages of high energy density, abundant resources, possible clean generation and…”
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The selective heavy metal ions adsorption of zinc oxide nanoparticles from dental wastewater by Gu, Mengqin, Hao, Liying, Wang, Yigan, Li, Xiyu, Chen, Yifan, Li, Wei, Jiang, Li

“…•Characterization of ZnO NPs via different tools analysis.•ZnO NPs possess the property of selective removal of heavy metal ions from dental wastewater.•High…”
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Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method by Vendrell, Oriol

“…The photochemistry of a molecular ensemble coupled to a resonance cavity and triggered by a femtosecond laser pulse is investigated from a real-time, quantum…”
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Theoretical prediction of two-dimensional ZnO/GaN van der Waals heterostructure as a photocatalyst for water splitting by Ren, Kai, Luo, Yi, Yu, Jin, Tang, Wencheng

“…[Display omitted] •Type-II band structure is demonstrated in ZnO/GaN vdW heterostructure.•The heterostructure possesses decent band edge energy for the redox…”
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Perspective: Coarse-grained models for biomolecular systems by Noid, W G

“…By focusing on essential features, while averaging over less important details, coarse-grained (CG) models provide significant computational and conceptual…”
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The physics of active polymers and filaments by Winkler, Roland G, Gompper, Gerhard

“…Active matter agents consume internal energy or extract energy from the environment for locomotion and force generation. Already, rather generic models, such…”
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An investigation on kinetic and thermodynamic parameters of methylene blue adsorption onto graphene-based nanocomposite by Tran, Hoang V., Hoang, Ly T., Huynh, Chinh D.

“…In this work, adsorption of methylene blue (MB) onto graphene-based nanocomposite adsorbent has been evaluated on the adsorbent kinetic and thermal parameters…”
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Stacking impact on the optical and electronic properties of two-dimensional MoSe2/PtS2 heterostructures formed by PtS2 and MoSe2 monolayers by Almayyali, Ali Obies Muhsen, Kadhim, Bahjat B., Jappor, Hamad Rahman

“…[Display omitted] •The 2D MoSe2/PtS2 heterostructures are semiconductors with comparable bandgaps.•The electronic properties of MoSe2/PtS2 depending on the…”
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Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange by Neese, Frank, Wennmohs, Frank, Hansen, Andreas, Becker, Ute

“…In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the…”
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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory by Klimeš, Jirí, Michaelides, Angelos

“…Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals, and many other systems…”
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Conformational transition of SARS-CoV-2 spike glycoprotein between its closed and open states by Gur, Mert, Taka, Elhan, Yilmaz, Sema Zeynep, Kilinc, Ceren, Aktas, Umut, Golcuk, Mert

“…In 2020, the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected millions of people worldwide and caused the coronavirus disease…”
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Synthesis, characterization, optical and magnetic properties of pure and Mn, Fe and Zn doped NiO nanoparticles by Al Boukhari, J., Zeidan, L., Khalaf, A., Awad, R.

“…[Display omitted] •NiO doped by different transition elements nanoparticles were successfully prepared by chemical co-precipitation method.•Ferromagnetic…”
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Theory of attosecond delays in laser-assisted photoionization by Dahlström, J.M., Guénot, D., Klünder, K., Gisselbrecht, M., Mauritsson, J., L’Huillier, A., Maquet, A., Taïeb, R.

“…[Display omitted] ► We find the phase for laser-assisted XUV ionization transition matrix elements (M). ► The phase of M is simply: the sum of the scattering…”
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Perspective: Sloppiness and emergent theories in physics, biology, and beyond by Transtrum, Mark K, Machta, Benjamin B, Brown, Kevin S, Daniels, Bryan C, Myers, Christopher R, Sethna, James P

“…Large scale models of physical phenomena demand the development of new statistical and computational tools in order to be effective. Many such models are…”
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New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions by Yoo, Jejoong, Aksimentiev, Aleksei

“…In contrast to ordinary polymers, the vast majority of biological macromolecules adopt highly ordered three-dimensional structures that define their functions…”
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