Source: ISSN: 1878-5220 ; Procedia Earth and Planetary Science ; https://hal.in2p3.fr/in2p3-01577622 ; Procedia Earth and Planetary Science, 2017, 17, pp.566 - 569. ⟨10.1016/j.proeps.2016.12.144⟩.

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Academic Journal

cemff : A force field database for cementitious materials including validations, applications and opportunities

Authors : Mishra, Ratan; Mohamed, Aslam Kunhi; Geissbühler, David ...

Source: ISSN: 0008-8846 ; Cement and Concrete Research ; https://hal.in2p3.fr/in2p3-01633100 ; Cement and Concrete Research, 2017, 102, pp.68 - 89. ⟨10.1016/j.cemconres.2017.09.003⟩.

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Academic Journal

Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica

Authors : Loganathan, Narasimhan; Kalinichev, Andrey G.;

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry

Source: ISSN: 1932-7447.

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Academic Journal

Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal-O-H Angle Bending Terms

Authors : Pouvreau, Maxime; Greathouse, Jeffery A.; Cygan, Randall T. ...

Source: ISSN: 1932-7447.

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Academic Journal

Intercalation of Ethylene Glycol in Smectites: Several Molecular Simulation Models Verified by X-Ray Diffraction Data

Authors : Szczerba, Marek; Kalinichev, Andrey G.;

Subjects: Ethylene glycol; Smectite; Molecular dynamics

Source: ISSN: 0009-8604 ; Clays and Clay Minerals ; https://hal.in2p3.fr/in2p3-01577620 ; Clays and Clay Minerals, 2016, 64 (4), pp.488-502. ⟨10.1346/ccmn.2016.0640411⟩.

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Academic Journal

Structure and Dynamics of Water-Smectite Interfaces: Hydrogen Bonding and the Origin of the Sharp O-Dw/O-Hw Infrared Band From Molecular Simulations

Authors : Szczerba, Marek; Kuligiewicz, Artur; Derkowski, Arkadiusz ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry

Source: ISSN: 0009-8604 ; Clays and Clay Minerals ; https://hal.in2p3.fr/in2p3-01577621 ; Clays and Clay Minerals, 2016, 64 (4), pp.452-471. ⟨10.1346/ccmn.2016.0640409⟩.

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Academic Journal

Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay-Water Interfaces: Recent Progress, Challenges, and Opportunities

Authors : Kalinichev, Andrey G.; Liu, Xiandong; Cygan, Randall T. ...

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry

Source: ISSN: 0009-8604 ; Clays and Clay Minerals ; https://hal.in2p3.fr/in2p3-01577619 ; Clays and Clay Minerals, 2016, 64 (4), pp.335-336. ⟨10.1346/ccmn.2016.0640400⟩.

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Book

Chapter 9. Molecular Structure and Dynamics of Nano-Confined Water: Computer Simulations of Aqueous Species in Clay, Cement, and Polymer Membranes

Authors : Kalinichev, Andrey G.;

Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry; [SPI.MAT]Engineering Sciences [physics]/Materials

Source: NATO Science for Peace and Security Series C: Environmental Security. Transport and Reactivity of Solutions in Confined Hydrosystems. ; https://hal.in2p3.fr/in2p3-01577629 ; Lionel Mercury; Niels Tas;

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