Dispersion‒corrected DFT investigations on the interaction of glycine amino acid with metal organic framework MOF‒5

Entropy and enthalpy changes during adsorption and displacement of shale gas

(2021) Kui Lin et al.   ENERGY

Combining Image Recognition and Simulation To Reproduce the Adsorption/Desorption Behaviors of Shale Gas

(2019) Kui Lin et al.   ENERGY & FUELS

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

(2017) H. Tavassoli Larijani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

(2017) F. Moradi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enantioseparation performance of CNTs as chiral selectors for the separation of ibuprofen isomers: a dispersion corrected DFT study

(2017) Elham Soleymani et al.   Journal of Materials Chemistry B

Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives

(2017) M. Darvish Ganji et al.   Scientific Reports

A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective

(2016) M.D. Ganji et al.   APPLIED SURFACE SCIENCE

Structural and electronic properties of metalloporphyrin (MP, M = Fe, Co and Zn) adsorbed on single walled BNNT and SiCNT

(2016) M. Rezvani et al.   APPLIED SURFACE SCIENCE

Amino acids as highly efficient modulators for single crystals of zirconium and hafnium metal–organic frameworks

(2016) Ross J. Marshall et al.   Journal of Materials Chemistry A

Introduction of amino groups into acid-resistant MOFs for enhanced U(vi) sorption

(2015) Zhi-Qiang Bai et al.   Journal of Materials Chemistry A

Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties

(2013) Morteza Ghorbanzadeh Ahangari et al.   JOURNAL OF MOLECULAR MODELING

Metal–Organic Frameworks as A Tunable Platform for Designing Functional Molecular Materials

(2013) Cheng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013)

(2013) Stuart R. Batten et al.   PURE AND APPLIED CHEMISTRY

The molecular structure, geometry, stability, thermal and fundamental modes of vibration of glycine dimer by DFT methods

(2013) J. Kishor Kumar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Gaussian basis sets for molecular applications

(2012) J. Grant Hill   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2012) Pan Hao et al.   Journal of Chemical Theory and Computation

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

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

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

(2012) Sijie Luo et al.   Journal of Physical Chemistry Letters

Metal–Organic Frameworks in Biomedicine

(2011) Patricia Horcajada et al.   CHEMICAL REVIEWS

On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

(2011) Heiko Jacobsen et al.   CHEMPHYSCHEM

Multiwfn: A multifunctional wavefunction analyzer

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

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessment of density functional methods for the study of olefin metathesis catalysed by ruthenium alkylidene complexes

(2010) Paweł Śliwa et al.   CHEMICAL PHYSICS LETTERS

Oxidative Dehydrogenation of Propane over a VO2-Exchanged MCM-22 Zeolite: A DFT Study

(2010) Sippakorn Wannakao et al.   CHEMPHYSCHEM

Glycine Dimers: Structure, Stability, and Medium Effects

(2010) Pascale Friant-Michel et al.   CHEMPHYSCHEM

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

Biomolecule-Based Nanomaterials and Nanostructures

(2010) Itamar Willner et al.   NANO LETTERS

Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces

(2009) Wu Qin et al.   BIOMATERIALS

Predicting theCis−TransDichloro Configuration of Group 15−16 Chelated Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study

(2009) Charles E. Diesendruck et al.   INORGANIC CHEMISTRY

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

(2009) Tamar Ansbacher et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-principles study of zinc oxide honeycomb structures

(2009) M. Topsakal et al.   PHYSICAL REVIEW B

Selective Gas Adsorption and Unique Structural Topology of a Highly Stable Guest-Free Zeolite-Type MOF Material with N-rich Chiral Open Channels

(2008) Jian-Rong Li et al.   CHEMISTRY-A EUROPEAN JOURNAL