0000000000066931

AUTHOR

Goran Kovačević

showing 3 related works from this author

Atomistic modeling of crystal structure of Ca1.67SiHx

2015

The atomic structure of calcium-silicate-hydrate (C-1.67-S-H-x) has been investigated by theoretical methods in order to establish a better insight into its structure. Three models for C-S-H all derived from tobermorite are proposed and a large number of structures were created within each model by making a random distribution of silica oligomers of different size within each structure. These structures were subjected to structural relaxation by geometry optimization and molecular dynamics steps. That resulted in a set of energies within each model. Despite an energy distribution between individual structures within each model, significant energy differences are observed between the three m…

Materials scienceRelaxation (NMR)Structure (category theory)Applied ChemistryTobermoriteBuilding and ConstructionCrystal structureCalcium-Silicate-Hydrate (C-S-H) (B); Crystal Structure (B); Atomistic simulationEnergy minimizationInorganic ChemistryCrystallographyMolecular dynamicsChemical physicsTheoretical chemistryMoleculeGeneral Materials ScienceTheoretical Chemistry
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OpenMolcas: From Source Code to Insight

2019

In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multico…

Wave functionSource codeField (physics)Computer sciencemedia_common.quotation_subjectInterfacesSemiclassical physics010402 general chemistry0601 Biochemistry and Cell Biology01 natural sciencesComputational scienceNOChemical calculationsMathematical methodschemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function0103 physical sciences0307 Theoretical and Computational ChemistryPhysical and Theoretical ChemistryWave functionWave function Interfaces Chemical calculations Mathematical methods Electron correlationComputingMilieux_MISCELLANEOUSmedia_commonChemical Physics010304 chemical physicsBasis (linear algebra)business.industryDensity matrix renormalization groupElectron correlationSoftware development0803 Computer Software0104 chemical sciencesComputer Science ApplicationsVisualization[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrybusiness
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Revised Atomistic Models of the Crystal Structure of C–S–H with high C/S Ratio

2016

Abstract The atomic structure of calcium-silicate-hydrate (C1.67–S–H x ) has been studied. Atomistic C–S–H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the different structures. An extensive set of periodic structures of C–S–H with variation of water content was created, and then optimized using molecular dynamics with reactive force field ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C–S–H. The new geometries of C–S–H, reported in this paper, show lower relative energy with respect to the geometries from the original definition of C–S…

Chemistry0211 other engineering and technologiesStructure (category theory)ThermodynamicsTobermorite02 engineering and technologyCrystal structure021001 nanoscience & nanotechnologyC-S-H Structure ; Atomistic Simulation ; ReaxFF Force Field ; Semiempirical Quantum ChemistryStability (probability)Physical ChemistryInorganic ChemistryMolecular dynamics021105 building & constructionTheoretical chemistryPhysical chemistryMoleculePhysical and Theoretical ChemistryReaxFF0210 nano-technologyTheoretical Chemistry
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