Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

Ab initio investigation of the adsorption of atomic and molecular hydrogen on AlN nanotubes

(2015) Anlong Kuang et al.   APPLIED SURFACE SCIENCE

Effect of structural defects on the hydrogen adsorption in promising nanostructures

(2015) N.R. Devi et al.   COMPUTATIONAL MATERIALS SCIENCE

The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials

(2015) Claudio Cazorla   COORDINATION CHEMISTRY REVIEWS

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen

(2015) V. Srinivasadesikan et al.   JOURNAL OF MOLECULAR MODELING

First-Principles Phase Diagram of Magic-Sized Carbon Clusters on Ru(0001) and Rh(111) Surfaces

(2015) Junfeng Gao et al.   Journal of Physical Chemistry C

Hydrogen Adsorption and Associated Electronic and Magnetic Properties of Rh-Decorated (8,0) Carbon Nanotubes Using Density Functional Theory

(2015) C. Romina Luna et al.   Journal of Physical Chemistry C

The Structure and Stability of Magic Carbon Clusters Observed in Graphene Chemical Vapor Deposition Growth on Ru(0001) and Rh(111) Surfaces

(2014) Junfeng Gao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab-initio calculation of electronic and optical properties of nitrogen and boron doped graphene nanosheet

(2014) Palash Nath et al.   CARBON

Al-decorated carbon nanotube as the molecular hydrogen storage medium

(2014) S. Seenithurai et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules

(2014) Stevan Armaković et al.   JOURNAL OF MOLECULAR MODELING

CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations

(2014) Walter G. Reimers et al.   JOURNAL OF MOLECULAR MODELING

Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms

(2014) Stevan Armaković et al.   JOURNAL OF MOLECULAR MODELING

First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene

(2014) Azadeh Khosravi et al.   JOURNAL OF MOLECULAR MODELING

A theoretical probe on the non-covalent interactions of sulfadoxine drug with pi-acceptors

(2014) L. Sandhiya et al.   JOURNAL OF MOLECULAR STRUCTURE

First principle study of hydrogen storage on the graphene-like aluminum nitride nanosheet

(2014) Morteza Moradi et al.   STRUCTURAL CHEMISTRY

Computational study of the molecular hydrogen physisorption in some of the corannulene derivatives as a carbon nanostructure

(2014) Adel Reisi-Vanani et al.   Journal of Saudi Chemical Society

Optical and bowl-to-bowl inversion properties of sumanene substituted on its benzylic positions; a DFT/TD-DFT study

(2013) Stevan Armaković et al.   CHEMICAL PHYSICS LETTERS

Bowl-Shaped Polyarenes as Concave–Convex Shape Complementary Hosts for C60- and C70-Fullerenes

(2013) Alexander S. Filatov et al.   CRYSTAL GROWTH & DESIGN

Hydrogen storage properties of sumanene

(2013) Stevan Armaković et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computational investigation of the adsorption of molecular hydrogen on the nitrogen-doped corannulene as a carbon nano-structure

(2013) Adel Reisi-Vanani et al.   SURFACE SCIENCE

Calcium doped graphane as a hydrogen storage material

(2012) T. Hussain et al.   APPLIED PHYSICS LETTERS

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes

(2012) Chanukorn Tabtimsai et al.   JOURNAL OF MOLECULAR MODELING

A pass too far: dissociation of internal energy selected paracyclophane cations, theory and experiment

(2012) Patrick Hemberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Where to bind in buckybowls? The dilemma of a metal ion

(2012) Dolly Vijay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revealing non-covalent interactions in solids: NCI plots revisited

(2012) Alberto Otero-de-la-Roza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective Endo and Exo Binding of Alkali Metals to Corannulene

(2011) Sarah N. Spisak et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A molecular bowl sumanene

(2011) Toru Amaya et al.   CHEMICAL COMMUNICATIONS

A theoretical spectroscopy investigation of oxosumanenes

(2011) Emilie Cauët et al.   CHEMICAL PHYSICS LETTERS

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao et al.   Journal of Chemical Theory and Computation

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?

(2011) Runhua Kang et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets

(2011) Benjawan Kaewruksa et al.   JOURNAL OF MOLECULAR MODELING

Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations

(2011) Vijayanand Kalamse et al.   JOURNAL OF MOLECULAR MODELING

Structure of the Indole−Benzene Dimer Revisited

(2011) Himansu S. Biswal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen Storage in Decorated Multiwalled Carbon Nanotubes by Ca, Co, Fe, Ni, and Pd Nanoparticles under Ambient Conditions

(2011) A. Reyhani et al.   Journal of Physical Chemistry C

Magic Carbon Clusters in the Chemical Vapor Deposition Growth of Graphene

(2011) Qinghong Yuan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Size-Selective Carbon Nanoclusters as Precursors to the Growth of Epitaxial Graphene

(2011) Bo Wang et al.   NANO LETTERS

Formation of identical-size graphene nanoclusters on Ru(0001)

(2010) Yi Cui et al.   CHEMICAL COMMUNICATIONS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

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

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-capacity hydrogen storage in Al-adsorbed graphene

(2010) Z. M. Ao et al.   PHYSICAL REVIEW B

First-principles study of hydrogen storage on Si atoms decorated C60

(2009) Negin Naghshineh et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-Capacity Hydrogen Storage

(2008) Mina Yoon et al.   PHYSICAL REVIEW LETTERS