https://www.materialsdesign.com/Publications/machine-learned-interatomic-potentials%3A-recent-developments-and-prospective-applications 2024-12-20 https://www.materialsdesign.com/Publications/bideault2024 2024-12-20 https://www.materialsdesign.com/Publications/fundamentals-of-crystalline-evolution-and-properties-of-carbon-nanotube-reinforced-polyether-ether-ketone-nanocomposites-in-fused-filament-fabrication 2024-12-20 https://www.materialsdesign.com/Publications/energetic-and-structural-characterizations-of-the-pet%E2%80%93water-interface-as-a-key-step-in-understanding-its-depolymerization 2024-12-20 https://www.materialsdesign.com/Publications/influence-of-quantum-oscillations-in-the-thermal-scattering-law-of-zirconium-carbide-on-neutron-thermalization-and-criticality 2023-04-26 https://www.materialsdesign.com/Publications/modeling-method-for-semicrystalline-polymers-controlling-aspects-of-the-morphology-at-the-molecular-scale-for-the-study-of-mechanical-and-physicochemical-properties 2023-04-26 https://www.materialsdesign.com/Publications/machine-learning-for-metallurgy%3A-a-neural-network-potential-for-zirconium 2023-04-26 https://www.materialsdesign.com/Publications/lammps-a-flexible-simulation-tool-atomic-meso-continuum-scales 2023-04-26 https://www.materialsdesign.com/Publications/mohammad2021a 2022-02-08 https://www.materialsdesign.com/Publications/mohammad2021 2022-02-08 https://www.materialsdesign.com/Publications/interplay2020 2021-01-07 https://www.materialsdesign.com/Publications/effectshbonds2020 2021-01-07 https://www.materialsdesign.com/Publications/design2020 2021-01-07 https://www.materialsdesign.com/Publications/effects2020 2021-01-07 https://www.materialsdesign.com/Publications/atomistic2020 2021-01-07 https://www.materialsdesign.com/Publications/atomisticinvestigations2021 2022-02-08 https://www.materialsdesign.com/Publications/graph2019 2022-02-02 https://www.materialsdesign.com/Publications/assessment2019 2021-01-07 https://www.materialsdesign.com/Publications/thermodynamic2019 2021-01-07 https://www.materialsdesign.com/Publications/ionpairing2019 2021-01-07 https://www.materialsdesign.com/Publications/structuralevolutions2019 2021-01-07 https://www.materialsdesign.com/Publications/thermoplasticglass2019 2021-01-07 https://www.materialsdesign.com/Publications/polydispersity2018 2021-01-07 https://www.materialsdesign.com/Publications/salteffects2018 2021-01-07 https://www.materialsdesign.com/Publications/captivation2018 2021-01-07 https://www.materialsdesign.com/Publications/physicalproperties2018 2021-01-07 https://www.materialsdesign.com/Publications/molecularinteractions2016 2021-01-07 https://www.materialsdesign.com/Publications/modellingpermeability 2021-01-07 https://www.materialsdesign.com/Publications/computationalprediction 2021-01-07 https://www.materialsdesign.com/Publications/ungerer2015 2024-11-22 https://www.materialsdesign.com/Publications/wimmer2020 2024-11-21 https://www.materialsdesign.com/Publications/christensen2019 2024-11-21 https://www.materialsdesign.com/Publications/towards-interoperability-%E2%80%93-bridging-the-data-exchange-gap-between-atomistic-simulations-and-larger-scale-models 2019-12-13 https://www.materialsdesign.com/Publications/unravelling-the-potential-of-density-functional-theory-through-integrated-computational-environments%3A-recent-applications-of-the-vienna-ab-initio-simulation-package-in-the-medea-software 2020-02-14 https://www.materialsdesign.com/Publications/thermal-transport-in-nanostructured-electronic-materials 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-parameterization-of-a-charge-optimized-many-body-forcefield-for-si%E2%80%93sio2%3A-validation-and-thermal-transport-in-nanostructures 2019-12-12 https://www.materialsdesign.com/Publications/analysis-of-electronic-and-structural-properties-of-surfaces-and-interfaces-based-on-laalo3-and-srtio3 2019-12-12 https://www.materialsdesign.com/Publications/l%E2%80%99apport-de-la-chimie-et-de-la-physique-th%C3%A9oriques-dans-la-transition-vers-les-%C3%A9nergies-renouvelables 2019-12-12 https://www.materialsdesign.com/Publications/predictive-physical-simulation-of-iii%2Fv-quantum-well-misfets-for-logic-applications 2019-12-12 https://www.materialsdesign.com/Publications/physical-modeling-%E2%80%93-a-new-paradigm-in-device-simulation 2019-12-12 https://www.materialsdesign.com/Publications/computational-materials-engineering%3A-recent-applications-of-vasp-in-the-medea%C2%AE-software-environment 2019-12-12 https://www.materialsdesign.com/Publications/20-most-promising-chemical-technology-solution-providers 2019-12-13 https://www.materialsdesign.com/Publications/characterization-of-bismuth%E2%80%93cerium-molybdate-selective-propylene-ammoxidation-catalysts 2019-12-12 https://www.materialsdesign.com/Publications/diffusion-of-point-defects%2C-nucleation-of-dislocation-loops%2C-and-effect-of-hydrogen-in-hcp-zr%3A-ab-initio-and-classical-simulations 2019-12-12 https://www.materialsdesign.com/Publications/effect-of-alloying-elements-on-the-properties-of-zr-and-the-zr%E2%80%93h-system 2019-12-13 https://www.materialsdesign.com/Publications/so%E2%82%93-oxidation-kinetics-on-pt(111)-and-pd(111)%3A-first-principles-computations-meet-microkinetic-modeling 2019-12-12 https://www.materialsdesign.com/Publications/medea%3A-atomistic-simulations-for-designing-and-testing-materials-for-micro%2Fnano-electronics-systems 2019-12-12 https://www.materialsdesign.com/Publications/high-throughput-calculations-of-molecular-properties-in-the-medea%C2%AE-environment%3A-accuracy-of-pm7-in-predicting-vibrational-frequencies%2C-ideal-gas-entropies%2C-heat-capacities%2C-and-gibbs-free-energies-of-organic-molecules. 2019-12-13 https://www.materialsdesign.com/Publications/thermal-expansion%2C-diffusion-and-melting-of-li%E2%82%82o-using-a-compact-forcefield-derived-from-ab-initio-molecular-dynamics 2019-12-12 https://www.materialsdesign.com/Publications/temperature-dependent-transition-of-intragranular-plastic-to-intergranular-brittle-failure-in-electrodeposited-cu-micro-tensile-samples 2019-12-12 https://www.materialsdesign.com/Publications/anisotropy-and-temperature-dependence-of-structural%2C-thermodynamic%2C-and-elastic-properties-of-crystalline-cellulose-i%CE%B2%3A-a-first-principles-investigation. 2019-12-13 https://www.materialsdesign.com/Publications/automatic-and-systematic-atomistic-simulations-in-the-medea%C2%AE-software-environment%3A-application-to-eu-reach 2019-12-12 https://www.materialsdesign.com/Publications/impact-of-hydrogen-and-oxygen-defects-on-the-lattice-parameter-of-chemical-vapor-deposited-zinc-sulfide 2019-12-12 https://www.materialsdesign.com/Publications/phase-stability-and-elastic-properties-of-cr%E2%80%93v-alloys 2019-12-12 https://www.materialsdesign.com/Publications/isotherms-of-fluids-in-native-and-defective-zeolite-and-alumino-phosphate-crystals%3A-monte-carlo-simulations-with-%E2%80%98on-the-fly%E2%80%99-ab-initioelectrostatic-potential 2019-12-12 https://www.materialsdesign.com/Publications/formation-of-nickel-platinum-silicides-on-a-silicon-substrate%3A-structure%2C-phase-stability%2C-and-diffusion-from-ab-initio-computations 2019-12-12 https://www.materialsdesign.com/Publications/hydrogen-induced-nanotunnel-opening-within-semiconductor-subsurface 2019-12-13 https://www.materialsdesign.com/Publications/overview-of-medea%C2%AE-gibbs-capabilities-for-thermodynamic-property-calculation-and-vle-behaviour-description-of-pure-compounds-and-mixtures%3A-application-to-polar-compounds-generated-from-ligno-cellulosic-biomass 2019-12-12 https://www.materialsdesign.com/Publications/molecular-simulation-of-adsorption-in-microporous-materials 2019-12-13 https://www.materialsdesign.com/Publications/methane-dissociative-chemisorption-and-detailed-balance-on-pt-(111)%3A-dynamical-constraints-and-the-modest-influence-of-tunneling 2019-12-12 https://www.materialsdesign.com/Publications/atomistic-simulations-of-microelectronic-materials%3A-prediction-of-mechanical%2C-thermal%2C-and-electrical-properties 2019-12-12 https://www.materialsdesign.com/Publications/theoretical-and-experimental-investigations-on-site-occupancy-for-palladium-oxidation-states-in-mesoporous-al-mcm-41-materials 2019-12-12 https://www.materialsdesign.com/Publications/the-initial-step-of-silicate-versus-aluminosilicate-formation-in-zeolite-synthesis%3A-a-reaction-mechanism-in-water-with-a-tetrapropylammonium-template 2019-12-12 https://www.materialsdesign.com/Publications/nature-and-structure-of-aluminum-surface-sites-grafted-on-silica-from-a-combination-of-high-field-aluminum-27-solid-state-nmr-spectroscopy-and-first-principles-calculations 2019-12-12 https://www.materialsdesign.com/Publications/direct-calculation-of-li-ion-transport-in-the-solid-electrolyte-interphase 2019-12-13 https://www.materialsdesign.com/Publications/thermodynamic-and-mechanical-properties-of-lanthanum%E2%80%93magnesium-phases-from-density-functional-theory 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-study-of-hydrogen-ordering-in-lanthanum-hydride-and-its-effect-on-the-metal-insulator-transition 2019-12-12 https://www.materialsdesign.com/Publications/gga%2Bu-method-from-first-principles%3A-application-to-reduction%E2%80%93oxidation-properties-in-ceria-based-oxides 2019-12-12 https://www.materialsdesign.com/Publications/anomalous-energy-pathway-of-vacancy-migration-and-self-diffusion-in-hcp-ti 2019-12-12 https://www.materialsdesign.com/Publications/vo2%3A-a-novel-view-from-band-theory 2019-12-12 https://www.materialsdesign.com/Publications/origin-of-the-enhanced-visible-light-absorption-in-n-doped-bulk-anatase-tio%E2%82%82-from-first-principles-calculations 2019-12-13 https://www.materialsdesign.com/Publications/potassium-silanide-(ksih%E2%82%83)%3A-a-reversible-hydrogen-storage-material 2019-12-12 https://www.materialsdesign.com/Publications/improved-hybrid-functional-for-solids%3A-the-hsesol-functional 2019-12-12 https://www.materialsdesign.com/Publications/interaction-of-h%E2%82%82-with-fragments-of-mof-5-and-its-implications-for-the-design-and-development-of-new-mofs%3A-a-computational-study 2019-12-12 https://www.materialsdesign.com/Publications/electronic-structure-and-magnetic-ordering-of-the-semiconducting-chromium-trihalides-crcl%E2%82%83%2C-crbr%E2%82%83%2C-and-cri%E2%82%83 2019-12-12 https://www.materialsdesign.com/Publications/palladium-site-ordering-and-the-occurrence-of-superconductivity-in-bi%E2%82%82pd%E2%82%83se%E2%82%82%E2%88%92xsx 2019-12-12 https://www.materialsdesign.com/Publications/polyoxometalate-grafting-onto-silica%3A-stability-diagrams-of-h%E2%82%83pmo%E2%82%81%E2%82%82o%E2%82%84%E2%82%80-on-%7B001%7D%2C-%7B101%7D%2C-and-%7B111%7D-%CE%B2-cristobalite-surfaces-analyzed-by-dft 2019-12-12 https://www.materialsdesign.com/Publications/structure-and-optical-properties-of---and-cerium-sesquisulfide 2019-12-17 https://www.materialsdesign.com/Publications/electronic-origins-for-sulfur-interactions-with-palladium-alloys-for-hydrogen-selective-membranes 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-calculations-of-impurity-diffusion-coefficients-in-dilute-mg-alloys-using-the-8-frequency-model 2019-12-12 https://www.materialsdesign.com/Publications/enhanced-oxygen-reduction-activity-of-platinum-monolayer-on-gold-nanoparticles 2019-12-12 https://www.materialsdesign.com/Publications/electrocatalysis-on-platinum-nanoparticles%3A-particle-size-effect-on-oxygen-reduction-reaction-activity 2019-12-12 https://www.materialsdesign.com/Publications/normal-mode-analysis-in-zeolites%3A-toward-an-efficient-calculation-of-adsorption-entropies 2019-12-12 https://www.materialsdesign.com/Publications/towards-crystal-structure-prediction-of-complex-organic-compounds-%E2%80%93-a-report-on-the-fifth-blind-test 2019-12-12 https://www.materialsdesign.com/Publications/atoms-to-autos%3A-a-multi-scale-approach-to-modeling-aluminum-deformation 2019-12-12 https://www.materialsdesign.com/Publications/interfacial-oxygen-and-nitrogen-induced-dipole-formation-and-vacancy-passivation-for-increased-effective-work-functions-in-tin%2Fhfo%E2%82%82-gate-stacks 2019-12-12 https://www.materialsdesign.com/Publications/theoretical-investigation-of-the-pt%E2%82%83al-ground-state 2019-12-12 https://www.materialsdesign.com/Publications/acidity-of-amorphous-silica-alumina%3A-from-coordination-promotion-of-lewis-sites-to-proton-transfer 2019-12-12 https://www.materialsdesign.com/Publications/threefold-increase-in-the-young%E2%80%99s-modulus-of-graphite-negative-electrode-during-lithium-intercalation 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-calculations-for-industrial-materials-engineering%3A-successes-and-challenges 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-study-of-self-diffusion-in-hcp-mg-and-zn 2019-12-12 https://www.materialsdesign.com/Publications/suppression-of-substrate-oxidation-during-ozone-based-atomic-layer-deposition-of-al%E2%82%82o%E2%82%83%3A-effect-of-ozone-flow-rate 2019-12-12 https://www.materialsdesign.com/Publications/a-tale-of-two-vacancies 2019-12-12 https://www.materialsdesign.com/Publications/accurate-surface-and-adsorption-energies-from-many-body-perturbation-theory 2019-12-13 https://www.materialsdesign.com/Publications/atomistic-study-of-edge-and-screw-%E3%80%88c-%2B-a%E3%80%89-dislocations-in-magnesium 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-density-functional-calculations-in-materials-science%3A-from-quasicrystals-over-microporous-catalysts-to-spintronics 2019-12-12 https://www.materialsdesign.com/Publications/assessing-the-quality-of-the-random-phase-approximation-for-lattice-constants-and-atomization-energies-of-solids 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-thermodynamic-and-elastic-properties-of-agah%E2%82%84-hydrides-(a%3Dli%2C-na%2C-k%2C-rb%2C-and-cs) 2019-12-12 https://www.materialsdesign.com/Publications/quantitative-prediction-of-solute-strengthening-in-aluminium-alloys 2019-12-12 https://www.materialsdesign.com/Publications/effect-of-impurity-and-alloying-elements-on-zr-grain-boundary-strength-from-first-principles-computations 2019-12-12 https://www.materialsdesign.com/Publications/effect-of-impurity-and-alloying-elements-on-zirconium-(zr)-grain-boundary-strength-and-iodine-adsorption%2C-dissociation%2C-and-diffusion-from-first-principles-computations 2019-12-12 https://www.materialsdesign.com/Publications/a-dft-study-of-comos-and-nimos-catalysts%3A-from-nano-crystallite-morphology-to-selective-hydrodesulfurization 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-study-of-elastic-and-phonon-properties-of-the-heavy-fermion-compound-cemg 2019-12-12 https://www.materialsdesign.com/Publications/accurate-bulk-properties-from-approximate-many-body-techniques 2019-12-12 https://www.materialsdesign.com/Publications/monoclinic-to-tetragonal-transformations-in-hafnia-and-zirconia%3A-a-combined-calorimetric-and-density-functional-study 2019-12-12 https://www.materialsdesign.com/Publications/accurate-molecular-van-der-waals-interactions-from-ground-state-electron-density-and-free-atom-reference-data 2019-12-12 https://www.materialsdesign.com/Publications/summary-of-workshop-%E2%80%98theory-meets-industry%E2%80%99%E2%80%94the-impact-of-ab-initio-solid-state-calculations-on-industrial-materials-research 2019-12-12 https://www.materialsdesign.com/Publications/temperature-dependent-diffusion-coefficients-from-ab-initio-computations%3A-hydrogen%2C-deuterium%2C-and-tritium-in-nickel 2019-12-12 https://www.materialsdesign.com/Publications/dielectric-properties-and-excitons-for-extended-systems-from-hybrid-functionals 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-simulations-of-materials-using-vasp%3A-density-functional-theory-and-beyond 2019-12-13 https://www.materialsdesign.com/Publications/density-functional-theory-for-hydrogen-storage-materials%3A-successes-and-opportunities 2019-12-12 https://www.materialsdesign.com/Publications/lattice-dynamics-of-skutterudites%3A-inelastic-x-ray-scattering-on-cosb%E2%82%83 2019-12-12 https://www.materialsdesign.com/Publications/hybrid-functionals-applied-to-extended-systems 2019-12-12 https://www.materialsdesign.com/Publications/srtio%E2%82%83-and-batio%E2%82%83-revisited-using-the-projector-augmented-wave-method%3A-performance-of-hybrid-and-semilocal-functionals 2019-12-12 https://www.materialsdesign.com/Publications/prediction-of-dislocation-cores-in-aluminum-from-density-functional-theory 2019-12-12 https://www.materialsdesign.com/Publications/structure-and-optical-properties-of-%CE%B1%E2%80%93and-%CE%B3-cerium-sesquisulfide 2019-12-12 https://www.materialsdesign.com/Publications/density-functionals-with-broad-applicability-in-chemistry 2019-12-12 https://www.materialsdesign.com/Publications/cohesive-energy-curves-for-noble-gas-solids-calculated-by-adiabatic-connection-fluctuation-dissipation-theory 2019-12-12 https://www.materialsdesign.com/Publications/the-shortcomings-of-semi-local-and-hybrid-functionals%3A-what-we-can-learn-from-surface-science-studies 2019-12-12 https://www.materialsdesign.com/Publications/defect-energetics-in-zno%3A-a-hybrid-hartree-fock-density-functional-study 2019-12-12 https://www.materialsdesign.com/Publications/atomic-assembly-of-cu%2Fta-multilayers%3A-surface-roughness%2C-grain-structure%2C-misfit-dislocations%2C-and-amorphization. 2019-12-12 https://www.materialsdesign.com/Publications/on-the-structural-stability-of-zno-phases 2019-12-12 https://www.materialsdesign.com/Publications/why-does-the-b3lyp-hybrid-functional-fail-for-metals%3F 2019-12-12 https://www.materialsdesign.com/Publications/volumetric-and-energetic-properties-of-polystyrene-and-polyethylene-oxide-affected-by-thermal-cycling 2023-05-09 https://www.materialsdesign.com/Publications/united-atom-forcefield-for-vapor-liquid-equilibrium-(vle)-properties-of-cyclic-and-polycyclic-compounds-from-monte-carlo-simulations 2019-12-12 https://www.materialsdesign.com/Publications/endf%2Fb-viii.0%3A-the-8th-major-release-of-the-nuclear-reaction-data-library-with-cielo-project-cross-sections%2C-new-standards-and-thermal-scattering-data 2019-12-12 https://www.materialsdesign.com/Publications/a-thermal-neutron-scattering-law-for-yttrium-hydride 2019-12-12 https://www.materialsdesign.com/Publications/benchmarking-a-first-principles-thermal-neutron-scattering-law-for-water-ice-with-a-diffusion-experiment 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-thermodynamic-and-elastic-properties-of-alkaline-earth-metals-and-their-hydrides 2019-12-12 https://www.materialsdesign.com/Publications/accurate-quasiparticle-spectra-from-self-consistent-gw-calculations-with-vertex-corrections 2019-12-12 https://www.materialsdesign.com/Publications/understanding-and-predicting-improved-sulfide-catalysts%3A-insights-from-first-principles-modeling 2019-12-12 https://www.materialsdesign.com/Publications/integrated-experimental%E2%88%92-theoretical-investigation-of-the-na-li%E2%88%92al%E2%88%92h-system 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-study-of-structural-stability%2C-elastic%2C-vibrational%2C-and-electronic-properties-of-tipd%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-study-of-structural%2C-magnetic%2C-vibrational%2C-and-thermodynamic-properties-of-the-laves-phase-compound-hfmn%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/crystal-chemistry-and-electronic-structure-of-the-metallic-lithium-ion-conductor%2C-linin 2019-12-12 https://www.materialsdesign.com/Publications/a-new-polymorphic-material-%E2%80%93-structural-degeneracy-of-zrmn%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/molecular-simulation-of-the-solubility-and-diffusion-of-carbon-dioxide-and-hydrogen-sulfide-in-polyethylene-melts 2019-12-12 https://www.materialsdesign.com/Publications/screened-hybrid-density-functionals-applied-to-solids 2019-12-12 https://www.materialsdesign.com/Publications/linear-optical-properties-in-the-projector-augmented-wave-methodology 2019-12-12 https://www.materialsdesign.com/Publications/molecular-modeling-high-throughput-experimentation-(hte)%3A-meeting-the-challenges-of-catalysts%2C-chemicals-and-materials-design 2019-12-12 https://www.materialsdesign.com/Publications/toughening-of-a-bonded-interface 2019-12-12 https://www.materialsdesign.com/Publications/erratum%3A-%E2%80%9Cscreened-hybrid-density-functionals-applied-to-solids%E2%80%9D-%5B-j.-chem.-phys.-124%2C-154709-(2006)%5D 2019-12-12 https://www.materialsdesign.com/Publications/semiempirical-gga-type-density-functional-constructed-with-a-long-range-dispersion-correction 2019-12-12 https://www.materialsdesign.com/Publications/prediction-of-thermodynamic-stability-and-electronic-structure-of-novel-ternary-lanthanide-hydrides 2019-12-12 https://www.materialsdesign.com/Publications/a-computational-search-for-ductilizing-additives-to-mo 2019-12-12 https://www.materialsdesign.com/Publications/the-perdew%E2%80%93burke%E2%80%93ernzerhof-exchange-correlation-functional-applied-to-the-g2-1-test-set-using-a-plane-wave-basis-set 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-study-of-the-structural-stability-of-tisi%E2%82%82-compounds 2019-12-12 https://www.materialsdesign.com/Publications/energetics-of-the-li-amide%2Fli-imide-hydrogen-storage-reaction 2019-12-12 https://www.materialsdesign.com/Publications/lattice-vibrations-in-cubic%2C-tetragonal%2C-and-monoclinic-phases-of-zro%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/vibrational-properties-and-thermochemistry-from-first-principles 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-study-of-ground-state-properties-of-the-laves-phase-compound-zrmn%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-calculation-of-optical-second-harmonic-generation-at-the-rutile-tio%E2%82%82(110)-surface 2019-12-12 https://www.materialsdesign.com/Publications/adhesion-and-adhesive-transfer-at-aluminum%2Fdiamond-interfaces%3A-a-first-principles-study 2019-12-12 https://www.materialsdesign.com/Publications/hydrogen-site-energetics-in-lani%E2%82%85h_n-and-laco%E2%82%85h_n%3A-toward-predicting-hydrides 2019-12-12 https://www.materialsdesign.com/Publications/reconciliation-of-ab-initio-theory-and-experimental-elastic-properties-of-al%E2%82%82o%E2%82%83 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-thermodynamics-of-oxide-surfaces%3A-o%E2%82%82-on-fe%E2%82%82o%E2%82%83-(0001) 2019-12-12 https://www.materialsdesign.com/Publications/quasiparticle-band-structures-and-optical-spectra-of-%CE%B2-cristobalite-sio%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/molecular-adsorption-on-the-surface-of-strongly-correlated-transition-metal-oxides%3A-a-case-study-for-co%2Fnio(100) 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-study-of-the-(0001)-surfaces-of-hematite-and-chromia%3A-influence-of-strong-electronic-correlations 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-calculation-of-the-structure-and-magnetic-phases-of-hematite 2019-12-12 https://www.materialsdesign.com/Publications/catalytic-isomerization-of-2-pentene-in-h-zsm-22%E2%80%94a-dft-investigation 2019-12-12 https://www.materialsdesign.com/Publications/an-atomistic-modeling-study-of-alloying-element%2C-impurity-element%2C-and-transmutation-products-on-the-cohesion-of-a-nickel-%CF%835-%7B001%7D-twist-grain-boundary 2019-12-12 https://www.materialsdesign.com/Publications/electronic-correlation-effects-in-transition-metal-sulfides 2019-12-12 https://www.materialsdesign.com/Publications/prediction-of-equilibrium-properties-of-cyclic-alkanes-by-monte-carlo-simulation-%E2%80%93-new-anisotropic-united-atoms-intermolecular-potential-%E2%80%93-new-transfer-bias-method 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-investigations-for-yh%E2%82%83(yd%E2%82%83)%3A-energetics%2C-electric-field-gradients%2C-and-optical-properties 2019-12-12 https://www.materialsdesign.com/Publications/symmetry-general-least-squares-extraction-of-elastic-data-for-strained-materials-from-ab-initio-calculations-of-stress 2019-12-12 https://www.materialsdesign.com/Publications/symmetry-general-ab-initio-computation-of-physical-properties-using-quantum-software-integrated-with-crystal-structure-databases%3A-results-and-perspectives 2019-12-12 https://www.materialsdesign.com/Publications/broken-symmetries-in-the-crystalline-and-magnetic-structures-of-%CE%B3-iron 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-stiffness-for-low-quartz-and-calcite 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-study-of-linear-and-nonlinear-optical-responses-of-si(111)-surfaces 2019-12-12 https://www.materialsdesign.com/Publications/the-structure-of-amorphous-sulfur 2019-12-12 https://www.materialsdesign.com/Publications/computational-band-structure-engineering-of-iii-v-semiconductor-alloys 2019-12-12 https://www.materialsdesign.com/Publications/design-of-new-materials-whose-use-produces-a-chemical-bond-with-a-descriptor-of-said-bond 2019-12-12 https://www.materialsdesign.com/Publications/visualizing-chemical-reactions-with-x-rays 2019-12-13 https://www.materialsdesign.com/Publications/la-mod%C3%A9lisation-mol%C3%A9culaire-s%E2%80%99invite-dans-l%E2%80%99industrie.-exemples-de-recherches-pour-le-d%C3%A9veloppement-de-mat%C3%A9riaux%2C-proc%C3%A9d%C3%A9s-et-produits-chimiques-dans-le-domaine-de-l%E2%80%99%C3%A9nergie-et-de-l%E2%80%99environnement 2019-12-12 https://www.materialsdesign.com/Publications/thermodynamic-study-of-binary-systems-containing-sulphur-dioxide%3A-measurements-and-molecular-modelling 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-study-of-the-solid-solution-of-hydrogen-in-lanthanum 2019-12-12 https://www.materialsdesign.com/Publications/thermodynamic-and-elastic-properties-of-the-phases-appearing-in-the-lightweight-la-mg-alloys 2019-12-12 https://www.materialsdesign.com/Publications/magnetic-properties-of-laalo3%2Fsrtio3-heterostructure-modelled-on-a-supercomputer 2019-12-12 https://www.materialsdesign.com/Publications/oxygen-vacancies-and-hydrogen-doping-in-laalo3%2Fsrtio3-heterostructures%3A-electronic-properties-and-impact-on-surface-and-interface-reconstruction 2019-12-12 https://www.materialsdesign.com/Publications/electronic-properties-of-laalo3%2Fsrtio3-n-type-interfaces%3A-a-gga%2Bu-study 2019-12-12 https://www.materialsdesign.com/Publications/-analysis-of-electronic-and-structural-properties-of-surfaces-and-interfaces-based-on-laalo3-and-srtio3 2019-12-12 https://www.materialsdesign.com/Publications/electronic-properties-of-laalo3%2Fsrtio3-n-type-interfaces%3A-a-gga%2Bu-study 2019-12-12 https://www.materialsdesign.com/Publications/analysis-of-electronic-and-structural-properties-of-surfaces-and-interfaces-based-on-laalo3-and-srtio3 2019-12-12 https://www.materialsdesign.com/Publications/crudeoilsusingc10c36-2019 2022-02-08 https://www.materialsdesign.com/Publications/molecular-simulation-of-adsorption-equilibria-of-xylene-isomer-mixtures-in-faujasite-zeolites.-a-study-of-the-cation-exchange-effect-on-adsorption-selectivity 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-vs-literature-stiffness-values-for-ga%3A-a-caveat-about-crystal-settings 2019-12-12 https://www.materialsdesign.com/Publications/symmetry-general-least-squares-extraction-of-elastic-coefficients-from-ab-initio-total-energy-calculations 2019-12-12 https://www.materialsdesign.com/Publications/benchmark-ab-initio-energy-profiles-for-the-gas-phase-sn2-reactions-y%E2%81%BB-%2B-ch%E2%82%83x-%E2%86%92-ch%E2%82%83y-%2B-x%E2%81%BB-(x%2C-y-%3D-f%2C-cl%2C-br).-validation-of-hybrid-dft-methods 2019-12-12 https://www.materialsdesign.com/Publications/how-well-can-hybrid-density-functional-methods-predict-transition-state-geometries-and-barrier-heights%3F 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-studies-of-the-atomic-and-electronic-structure-of-pure-and-hydrogenated-a-si 2019-12-12 https://www.materialsdesign.com/Publications/derivation-of-an-optimized-potential-model-for-phase-equilibria-(oppe)-for-sulfides-and-thiols 2019-12-12 https://www.materialsdesign.com/Publications/volume-and-composition-dependence-of-direct-and-indirect-band-gaps-in-ordered-ternary-iii-v-semiconductor-compounds%3A-a-screened-exchange-lda-study 2019-12-12 https://www.materialsdesign.com/Publications/framework-dynamics-including-computer-simulations-of-the-water-adsorption-isotherm-of-zeolite-na-map 2019-12-12 https://www.materialsdesign.com/Publications/the-structure-of-zeolite-na-map%3A-aiding-rietveld-refinement-by-density-functional-calculations 2019-12-12 https://www.materialsdesign.com/Publications/fully-unconstrained-noncollinear-magnetism-within-the-projector-augmented-wave-method 2019-12-12 https://www.materialsdesign.com/Publications/ab-initio-methods-as-an-integral-part-of-microelectronic-materials-modeling%3A-status-and-perspectives 2019-12-12 https://www.materialsdesign.com/Publications/improved-adsorption-energetics-within-density-functional-theory-using-revised-perdew-burke-ernzerhof-functionals 2019-12-12 https://www.materialsdesign.com/Publications/molecular-simulations-on-volumetric-properties-of-natural-gas 2019-12-12 https://www.materialsdesign.com/Publications/from-ultrasoft-pseudopotentials-to-the-projector-augmented-wave-method 2019-12-12 https://www.materialsdesign.com/Publications/molecular-simulation-of-p-xylene-and-m-xylene-adsorption-in-y-zeolites.-single-components-and-binary-mixtures-study 2019-12-12 https://www.materialsdesign.com/Publications/an-essay-on-condensed-matter-physics-in-the-twentieth-century 2019-12-13 https://www.materialsdesign.com/Publications/assessment-of-the-perdew%E2%80%93burke%E2%80%93ernzerhof-exchange-correlation-functional 2019-12-12 https://www.materialsdesign.com/Publications/phase-equilibria-of-mixtures-containing-chain-molecules-predicted-through-a-novel-simulation-scheme 2019-12-12 https://www.materialsdesign.com/Publications/validation-of-molecular-dynamics-simulation 2019-12-12 https://www.materialsdesign.com/Publications/first-principles-determination-of-the-soft-mode-in-cubic-zro%E2%82%82 2019-12-12 https://www.materialsdesign.com/Publications/high-accuracy-molecular-heats-of-formation-and-reaction-barriers%3A-essential-role-of-electron-correlation 2019-12-12 https://www.materialsdesign.com/Publications/efficient-iterative-schemes-for-ab-initio-total-energy-calculations-using-a-plane-wave-basis-set 2019-12-12 https://www.materialsdesign.com/Publications/taste-preference-for-brussels-sprouts%3A-an-informal-look 2019-12-12 https://www.materialsdesign.com/Publications/density-functional-theory-of-atoms-and-molecules 2019-12-12 https://www.materialsdesign.com/Publications/elastic-properties-of-monoclinic-hafnium-oxide-at-room-temperature 2019-12-12 https://www.materialsdesign.com/Publications/lazy-pulverix%2C-a-computer-program-for-calculating-x-ray-and-neutron-diffraction-powder-patterns 2022-02-07 https://www.materialsdesign.com/Publications/impact-magneticstructure2020 2022-02-07 https://www.materialsdesign.com/Publications/molecular-simulations-for-improved-process-modeling-of-an-acid-gas-removal-unit 2022-08-24 https://www.materialsdesign.com/Publications/tslforzirconiumhydrides2021 2022-02-07 https://www.materialsdesign.com/Publications/theoretical-investigations-of-selective-cation-doping-as-a-novel-design-strategy-for-high-capacity-lithium-rich-cathode-materials 2022-02-02 https://www.materialsdesign.com/Publications/computational-screening-methodology-identifies-effective-solvents-for-co2-capture 2022-08-24 https://www.materialsdesign.com/Publications/mo2cnanosheets2021 2022-02-07 https://www.materialsdesign.com/Publications/quality-of-uncertainty-estimates-from-neural-network-potential-ensembles 2022-11-18 https://www.materialsdesign.com/Publications/quantitative-kinetic-model-of-co2-absorption-in-aqueous-tertiary-amine-solvents 2022-08-25 https://www.materialsdesign.com/Publications/software-platforms-for-electronic-%2Fatomistic%2Fmesoscopic-modeling%3A-status-and-perspectives 2022-08-25 https://www.materialsdesign.com/Publications/molecular-level-characterization-of-the-structure-and-interactions-in-peptide%E2%80%90functionalized-metal%E2%80%93organic-frameworks 2022-08-25 https://www.materialsdesign.com/Publications/utilization-of-supercritical-carbon-dioxide-for-mechanical-degradation-of-organic-matters-contained-in-shales 2022-02-28 https://www.materialsdesign.com/Publications/la(tm)%E2%82%85-hydrides-(tm-%3D-fe%2C-co%2C-ni)%3A-theoretical-perspectives 2019-12-12 https://www.materialsdesign.com/Publications/atomic-structure-determination-of-the-3c--sic(001)-c(4%C3%972)-surface-reconstruction%3A-experiment-and-theory 2019-12-12 https://www.materialsdesign.com/Publications/co-adsorption-on-metal-surfaces%3A-a-hybrid-functional-study-with-plane-wave-basis-set 2019-12-12 https://www.materialsdesign.com/Publications/ground-state-properties-of-multivalent-manganese-oxides%3A-density-functional-and-hybrid-density-functional-calculations 2019-12-12 https://www.materialsdesign.com/Publications/superconductivity-in-novel-ge-based-skutterudites%3A-%7Bsr%2C-ba%7Dpt%E2%82%84ge%E2%82%81%E2%82%82 2019-12-12