Dimeric and oligomeric interactions between calcium silicate aqua monomers before calcium silicate hydrate nucleation

Unravelling the dissolution dynamics of silicate minerals by deep learning molecular dynamics simulation: A case of dicalcium silicate

(2023) Yunjian Li et al.   CEMENT AND CONCRETE RESEARCH

A comprehensive review of C-S-H empirical and computational models, their applications, and practical aspects

(2022) Eduardo Duque-Redondo et al.   CEMENT AND CONCRETE RESEARCH

Ab initio metadynamics simulations on the formation of calcium silicate aqua complexes prior to the nuleation of calcium silicate hydrate

(2022) Yunjian Li et al.   CEMENT AND CONCRETE RESEARCH

Ab initio mechanism revealing for tricalcium silicate dissolution

(2022) Yunjian Li et al.   Nature Communications

Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water

(2021) Manyi Yang et al.   CATALYSIS TODAY

Detailed in situ ATR-FTIR spectroscopy study of the early stages of C-S-H formation during hydration of monoclinic C3S

(2021) J. Higl et al.   CEMENT AND CONCRETE RESEARCH

Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

(2021) Yunjian Li et al.   CEMENT AND CONCRETE RESEARCH

New insights into the reaction of tricalcium silicate (C3S) with solutions to the end of the induction period

(2021) Liming Huang et al.   CEMENT AND CONCRETE RESEARCH

Experimental and molecular dynamic study on the interfacial strengthening mechanism of PE fiber/cement mortar using advanced oxidation processes

(2021) Zeyu Lu et al.   CONSTRUCTION AND BUILDING MATERIALS

Influence of w/s ratio on alite dissolution and C-S-H precipitation rates during hydration

(2020) C. Naber et al.   CEMENT AND CONCRETE RESEARCH

Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface

(2020) Jérôme Claverie et al.   CEMENT AND CONCRETE RESEARCH

Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems

(2020) Kengran Yang et al.   CEMENT AND CONCRETE RESEARCH

Bridging the gap between NMR measured mean silicate chain length and nano-scale silicate polymorphism of calcium silicate hydrates

(2020) Yuan Chiang et al.   CEMENT AND CONCRETE RESEARCH

Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach

(2019) K. M. Salah Uddin et al.   Materials

A TEM study on the very early crystallization of C-S-H in the presence of polycarboxylate superplasticizers: Transformation from initial C-S-H globules to nanofoils

(2018) Markus Schönlein et al.   CEMENT AND CONCRETE RESEARCH

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

(2018) Aslam Kunhi Mohamed et al.   CEMENT AND CONCRETE RESEARCH

Two-Step Nucleation Process of Calcium Silicate Hydrate, the Nanobrick of Cement

(2018) Nina Krautwurst et al.   CHEMISTRY OF MATERIALS

Multiscale understanding of tricalcium silicate hydration reactions

(2018) Ana Cuesta et al.   Scientific Reports

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

(2017) Abhishek Kumar et al.   Journal of Physical Chemistry C

Insights into water-mediated ion clustering in aqueous CaSO4 solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations

(2017) Hui-Ji Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantitative X-ray pair distribution function analysis of nanocrystalline calcium silicate hydrates: a contribution to the understanding of cement chemistry

(2017) Sylvain Grangeon et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Understanding silicate hydration from quantitative analyses of hydrating tricalcium silicates

(2016) Elizaveta Pustovgar et al.   Nature Communications

Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C6 Dispersion Coefficients

(2015) Heiner Schröder et al.   Journal of Chemical Theory and Computation

Reactive Molecular Simulation on Water Confined in the Nanopores of the Calcium Silicate Hydrate Gel: Structure, Reactivity, and Mechanical Properties

(2015) Dongshuai Hou et al.   Journal of Physical Chemistry C

Model structures for C-(A)-S-H(I)

(2014) Ian G. Richardson   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Quantitative analysis of C–S–H in hydrating alite pastes by in-situ XRD

(2013) S.T. Bergold et al.   CEMENT AND CONCRETE RESEARCH

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD

(2012) TIAN LU et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The nano-branched structure of cementitious calcium–silicate–hydrate gel

(2011) Jorge S. Dolado et al.   JOURNAL OF MATERIALS CHEMISTRY

Improved evidence for the existence of an intermediate phase during hydration of tricalcium silicate

(2010) Frank Bellmann et al.   CEMENT AND CONCRETE RESEARCH

Dissolution theory applied to the induction period in alite hydration

(2010) Patrick Juilland et al.   CEMENT AND CONCRETE RESEARCH

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced Sampling in the Well-Tempered Ensemble

(2010) M. Bonomi et al.   PHYSICAL REVIEW LETTERS

A realistic molecular model of cement hydrates

(2009) R. J.-M. Pellenq et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA