Van Der Waals Interactions Between Hydrocarbon Molecules and Zeolites: Periodic Calculations at Different Levels of Theory, From Density Functional Theory to the Random Phase Approximation and Møller-Plesset Perturbation Theory

Journal of Chemical Physics - United States
doi 10.1063/1.4750979
Full Text
Abstract

Available in full text

Date
Authors
Publisher

AIP Publishing

Related search

Divide-Expand-Consolidate Second-Order Møller-Plesset Theory With Periodic Boundary Conditions

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

From Semilocal Density Functionals to Random Phase Approximation Renormalized Perturbation Theory: A Methodological Assessment of Structural Phase Transitions

Physical Review B
OpticalElectronicCondensed Matter PhysicsMagnetic Materials
2018English

Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2017English

Assessment of Van Der Waals Inclusive Density Functional Theory Methods for Layered Electroactive Materials

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2017English

Band Alignment of Semiconductors From Density-Functional Theory and Many-Body Perturbation Theory

Physical Review B
2014English

Quantum Field Theory of Van Der Waals Friction

Physical Review B
2006English

Density Functional Perturbation Theory to Predict Piezoelectric Properties

2018English

Efficient Linear-Scaling Second-Order Møller-Plesset Perturbation Theory: The Divide–expand–consolidate RI-MP2 Model

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2016English

Analytic Energy Gradients in Combined Second Order Møller-Plesset Perturbation Theory and Conductorlike Polarizable Continuum Model Calculation

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2011English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy