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| Open AccessAn integral method for determining the molecular composition of lignin and its application
- Qingzhi Ma
- & Xuejin Zhang
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Article
| Open AccessDielectric screening versus geometry deformation in two-dimensional allotropes of silicon and germanium
- Antonello Sindona
- , Cristian Vacacela Gomez
- & Michele Pisarra
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| Open AccessDiffusive model to assess the release of chemicals from a material under intermittent release conditions
- Diego Frezzato
- , Gianluca Stocco
- & Andrea Tapparo
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Article
| Open AccessOn neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity
- János Sarka
- , Bill Poirier
- & Attila G. Császár
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Article
| Open AccessHybrid Reverse Molecular Dynamics Simulation as New Approach to Determination of Carbon Nanostructure of Carbon Blacks
- Masaya Ishida
- & Tomonori Ohba
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Article
| Open AccessComputational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic imidazolate framework-8
- Dejie Li
- , Ying Han
- & Dazhong Shen
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Article
| Open AccessArtificial neural networks for density-functional optimizations in fermionic systems
- Caio A. Custódio
- , Érica R. Filletti
- & Vivian V. França
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Article
| Open AccessOn the exact continuous mapping of fermions
- Andrés Montoya-Castillo
- & Thomas E. Markland
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Article
| Open AccessEnergy transport pathway in proteins: Insights from non-equilibrium molecular dynamics with elastic network model
- Wei Bu Wang
- , Yu Liang
- & Ji Guo Su
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Article
| Open AccessReliable charge assessment on encapsulated fragment for endohedral systems
- A. J. Stasyuk
- , M. Solà
- & A. A. Voityuk
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Article
| Open AccessCumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles
- Joonsuk Huh
- & Robert Berger
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| Open AccessAn extended cluster expansion for ground states of heterofullerenes
- Yun-Hua Cheng
- , Ji-Hai Liao
- & Xiao-Bao Yang
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Article
| Open AccessNon-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles
- Jaechang Lim
- , Sungwoo Kang
- & Seol Ryu
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Article
| Open AccessSimulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
- Raffaele Borrelli
- & Maxim F. Gelin
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Article
| Open AccessN-representability of the Jastrow wave function pair density of the lowest-order
- Katsuhiko Higuchi
- & Masahiko Higuchi
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Article
| Open AccessQuantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method
- Dawei Zhang
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| Open AccessA New Self-Consistent Field Model of Polymer/Nanoparticle Mixture
- Kang Chen
- , Hui-shu Li
- & Wen-de Tian
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| Open AccessModeling the metastable dynamics of correlated structures
- Alexey M. Shakirov
- , Sergey V. Tsibulsky
- & Alexey N. Rubtsov