Search Results - "MOLECULAR DYNAMICS METHOD" :: K.UTB vyhledávací portál

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A numerical study of CsSnIxBr3-x perovskite material as an electron transport layer (ETL), in the perovskite solar cell of a photovoltaic system by molecular dynamics method with LAMMPS software: The effects of external convective heat transfer

by Aldabesh, Abdulmajeed D.
Published in Engineering analysis with boundary elements (01.02.2023)

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Unraveling disadhesion mechanism of epoxy/CSH interface under aggressive conditions

by Hou, Dongshuai, Yang, Qingrui, Wang, Pan, Jin, Zuquan, Wang, Muhan, Zhang, Yue, Wang, Xinpeng
Published in Cement and concrete research (01.08.2021)

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Gaussian processes with built-in dimensionality reduction: Applications to high-dimensional uncertainty propagation

by Tripathy, Rohit, Bilionis, Ilias, Gonzalez, Marcial
Published in Journal of computational physics (15.09.2016)

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Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

by Harrach, Michael F., Drossel, Barbara
Published in The Journal of chemical physics (07.05.2014)

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Phonon wave interference in graphene and boron nitride superlattice

by Chen, Xue-Kun, Xie, Zhong-Xiang, Zhou, Wu-Xing, Tang, Li-Ming, Chen, Ke-Qiu
Published in Applied physics letters (11.07.2016)

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The polishing surface quality of single crystal diamond with GO green-enhanced diamond hybrid slurry and material removal mechanism analysis

by Wang, Zixuan, Hou, Xueyan, Zhao, Ji, Yao, Jie, Yu, Tianbiao, Qu, Sheng, Zhao, Jun
Published in Wear (15.07.2025)

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Initial hydration process of calcium silicates in Portland cement: A comprehensive comparison from molecular dynamics simulations

by Qi, Chongchong, Manzano, Hegoi, Spagnoli, Dino, Chen, Qiusong, Fourie, Andy
Published in Cement and concrete research (01.11.2021)

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Molecular dynamics and experimental study on the adhesion mechanism of polyvinyl alcohol (PVA) fiber in alkali-activated slag/fly ash

by Zhang, Shizhe, Duque-Redondo, Eduardo, Kostiuchenko, Albina, Dolado, Jorge S., Ye, Guang
Published in Cement and concrete research (01.07.2021)

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The interpenetration polymer network in a cement paste–waterborne epoxy system

by Pang, Bo, Jia, Yantao, Pang, Sze Dai, Zhang, Yunsheng, Du, Hongjian, Geng, Guoqing, Ni, Henmei, Qian, JiaJia, Qiao, Hongxia, Liu, Guojian
Published in Cement and concrete research (01.01.2021)

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The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

by DiStasio, Robert A., Santra, Biswajit, Li, Zhaofeng, Wu, Xifan, Car, Roberto
Published in The Journal of chemical physics (28.08.2014)

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How to remove the spurious resonances from ring polymer molecular dynamics

by Rossi, Mariana, Ceriotti, Michele, Manolopoulos, David E.
Published in The Journal of chemical physics (21.06.2014)

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Investigation the change in the atomic stability of 3DN5 and 5OTF (cancer cells and microvascular cells) structures by increasing initial pressure: A molecular dynamics approach

by Cheng, Xun, Chang, Shichuan, Zhang, Bujuan, Luo, Xianqin, Rao, Hui, Sabetvand, Roozbeh, Toghraie, Davood
Published in Materials chemistry and physics (01.06.2023)

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Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

by Hele, Timothy J. H., Willatt, Michael J., Muolo, Andrea, Althorpe, Stuart C.
Published in The Journal of chemical physics (21.05.2015)

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Diffraction and transmission antiresonances of lattice waves in sparse two-dimensional arrays of defect atoms

by Kosevich, Yu.A., Darinskii, A.N., Strelnikov, I.A.
Published in Journal of sound and vibration (09.06.2023)

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Effect analysis on degradation mechanism of dioxins under hydrothermal conditions by molecular dynamic simulation

by Xu, Zhengyong, Du, Yan, Liu, Yan, Ou, Jintao, Chen, Jingwei, Xie, Huaming
Published in Chinese journal of chemical engineering (01.04.2025)

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Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination

by Cohen-Tanugi, David, Grossman, Jeffrey C.
Published in The Journal of chemical physics (21.08.2014)

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Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

by Grimme, Stefan, Bannwarth, Christoph
Published in The Journal of chemical physics (07.08.2016)

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An atomistic building block description of C-S-H - Towards a realistic C-S-H model

by Kunhi Mohamed, Aslam, Parker, Stephen C., Bowen, Paul, Galmarini, Sandra
Published in Cement and concrete research (01.05.2018)

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Effect of temperature and rhenium content in precipitates on dispersion hardening of tungsten

by Sharapova, Yulia R., Kazakov, Arseny M., Korznikova, Elena A., Zinovev, Alexandr, Terentyev, Dmitry, Dmitriev, Sergey V.
Published in Karbala International Journal of Modern Science (2025)

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Simplicity of condensed matter at its core: Generic definition of a Roskilde-simple system

by Schrøder, Thomas B., Dyre, Jeppe C.
Published in The Journal of chemical physics (28.11.2014)

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