What can molecular simulation do for global warming? (Q58445194)

Porous graphene as the ultimate membrane for gas separation.

21 January 2018

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Molecular Electronic-Structure Theory

21 January 2018

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Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

21 January 2018

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Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data

21 January 2018

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Ab initio study of the interactions between CO(2) and N-containing organic heterocycles

21 January 2018

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

21 January 2018

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 January 2018

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Semiempirical hybrid density functional with perturbative second-order correlation

21 January 2018

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Long-range correlation energy calculated from coupled atomic response functions.

21 January 2018

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Improved interaction energy benchmarks for dimers of biological relevance.

21 January 2018

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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.

21 January 2018

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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

21 January 2018

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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

21 January 2018

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Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

21 January 2018

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van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

21 January 2018

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Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

21 January 2018

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

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Current status of the AMOEBA polarizable force field

21 January 2018

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ReaxFF: A Reactive Force Field for Hydrocarbons

21 January 2018

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Physically-motivated force fields from symmetry-adapted perturbation theory

21 January 2018

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First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].

21 January 2018

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Opportunities and challenges for a sustainable energy future

21 January 2018

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Nucleophilicity and accessibility calculations of alkanolamines: applications to carbon dioxide absorption reactions

21 January 2018

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Carbon Dioxide Capture by Superbase-Derived Protic Ionic Liquids

21 January 2018

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Computational investigation of reactive to nonreactive capture of carbon dioxide by oxygen-containing Lewis bases

21 January 2018

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Tuning the Basicity of Ionic Liquids for Equimolar CO2 Capture

21 January 2018

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Solid-state covalent capture of CO2 by using N-heterocyclic carbenes

21 January 2018

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Cation-assisted interactions between N-heterocycles and CO2.

21 January 2018

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Ab Initio Screening of CO2-philic Groups

21 January 2018

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Interactions of CO2 with various functional molecules

21 January 2018

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An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen

21 January 2018

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Charge-controlled switchable CO2 capture on boron nitride nanomaterials.

21 January 2018

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Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture.

21 January 2018

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Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture.

21 January 2018

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CO(2) capture by a task-specific ionic liquid

21 January 2018

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Significant improvements in CO₂ capture by pyridine-containing anion-functionalized ionic liquids through multiple-site cooperative interactions.

21 January 2018

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Amine-functionalized task-specific ionic liquids: a mechanistic explanation for the dramatic increase in viscosity upon complexation with CO2 from molecular simulation.

21 January 2018

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Anion-Functionalized Task-Specific Ionic Liquids: Molecular Origin of Change in Viscosity upon CO2 Capture

21 January 2018

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Why Is CO2 so soluble in imidazolium-based ionic liquids?

21 January 2018

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Understanding the High Solubility of CO2in an Ionic Liquid with the Tetracyanoborate Anion

21 January 2018

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Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids

21 January 2018

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Solubility of Gases in a Common Ionic Liquid from Molecular Dynamics Based Free Energy Calculations

21 January 2018

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Structure and dynamics of CO2and N2in a tetracyanoborate based ionic liquid

21 January 2018

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Large-scale screening of hypothetical metal-organic frameworks

21 January 2018

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Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity

21 January 2018

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Using molecular simulation to characterise metal-organic frameworks for adsorption applications.

21 January 2018

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Development of computational methodologies for metal-organic frameworks and their application in gas separations.

21 January 2018

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High-throughput computational screening of metal-organic frameworks

21 January 2018

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Targeted Synthesis of a Porous Aromatic Framework with High Stability and Exceptionally High Surface Area

21 January 2018

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Functionalizing Porous Aromatic Frameworks with Polar Organic Groups for High-Capacity and Selective CO2Separation: A Molecular Simulation Study

21 January 2018

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Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

21 January 2018

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Computer-Aided Design of Interpenetrated Tetrahydrofuran-Functionalized 3D Covalent Organic Frameworks for CO2 Capture

21 January 2018

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Nitrogen-doped porous aromatic frameworks for enhanced CO2 adsorption

21 January 2018

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Nitrogen-Doped Mesoporous Carbon for Carbon Capture – A Molecular Simulation Study

21 January 2018

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Stability and Core-Level Signature of Nitrogen Dopants in Carbonaceous Materials

21 January 2018

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Polymer nanosieve membranes for CO2-capture applications.

21 January 2018

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Quantum Mechanical Basis for Kinetic Diameters of Small Gaseous Molecules

21 January 2018

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Electric Field Effect in Atomically Thin Carbon Films

21 January 2018

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Permeance of H2 through porous graphene from molecular dynamics

21 January 2018

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Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics

21 January 2018

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Selectivity trend of gas separation through nanoporous graphene

21 January 2018

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Mechanisms of molecular permeation through nanoporous graphene membranes.

21 January 2018

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Two-dimensional polyphenylene: experimentally available porous graphene as a hydrogen purification membrane

21 January 2018

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Graphene-based materials: Synthesis and gas sorption, storage and separation

21 January 2018

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21 January 2018

Graphene-based membranes

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Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas

21 January 2018

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Aligned multiwalled carbon nanotube membranes

21 January 2018

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Carbon dioxide separation with a two-dimensional polymer membrane

21 January 2018

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Expanded Porphyrins as Two-Dimensional Porous Membranes for CO2 Separation.

21 January 2018

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Unprecedented high-temperature CO2 selectivity in N2-phobic nanoporous covalent organic polymers.

21 January 2018

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Swellable, water- and acid-tolerant polymer sponges for chemoselective carbon dioxide capture

21 January 2018

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Direct electrochemical capture and release of carbon dioxide using an industrial organic pigment: quinacridone

21 January 2018

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Green processing using ionic liquids and CO2

21 January 2018

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Enhanced flow in carbon nanotubes

21 January 2018

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In silico screening of carbon-capture materials

21 January 2018

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