Surfactant pKa Calculations using Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.2821
Abstract: The protonation state for ionizable surfactants is crucial for self-assembly, phase behavior, and morphology. For example, oleic acid forms vesicles at intermediate pH conditions (∼7-9), micelles at high pH, and oil phases at low pH.… read more here.
Keywords: molecular dynamics; using molecular; surfactant pka; pka calculations ... See more keywords
Examination of high-throughput hybrid calculations using coarser reciprocal space meshes
Sign Up to like & getrecommendations! Published in 2020 at "Current Applied Physics"
DOI: 10.1016/j.cap.2019.12.007
Abstract: Abstract High-throughput density functional theory calculations have been typically performed with reduced accuracy and notable error in the band gap. Here we suggest several approaches to calculate the optoelectronic properties by using coarser k-point meshes… read more here.
Keywords: throughput; using coarser; calculations using; examination high ... See more keywords
Quantum many-body calculations using body-centered cubic lattices
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review C"
DOI: 10.1103/physrevc.104.044304
Abstract: Young-Ho Song,1 Youngman Kim,1 Ning Li,2 Bing-Nan Lu,3 Rongzheng He,4 and Dean Lee4 1Rare Isotope Science Project, Institute for Basic Science, Daejeon 34000, Korea 2School of Physics, Sun Yat-Sen University, Guangzhou 510275, China 3China Academy… read more here.
Keywords: many body; body; physics; calculations using ... See more keywords
Thermodynamic calculations using reverse Monte Carlo.
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DOI: 10.1103/physreve.104.044129
Abstract: We introduce the theoretical background needed to perform thermodynamic calculations using reverse Monte Carlo (RMC). The theory is developed for binary A_{x}B_{1-x} lattice systems. The main assumption is that the arrangement of A and B… read more here.
Keywords: thermodynamic calculations; reverse monte; monte carlo; calculations using ... See more keywords
Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the Physical Society of Japan"
DOI: 10.7566/jpsj.87.014003
Abstract: We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are… read more here.
Keywords: using plane; energy; matrix; calculations using ... See more keywords