Insertion of molecular hydrogen into slit-shaped carbon pores: theoretical study

Is chitin a promising hydrogen storage material? A thorough quantum mechanical study

(2023) K.V.S. Mani Chandrika et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Recent Progress Using Solid-State Materials for Hydrogen Storage: A Short Review

(2022) Seul-Yi Lee et al.   Processes

Hydrogen storage on flat land materials, opportunities, and challenges: A review study

(2022) Kaneez Fatima et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

A Monte Carlo simulation study of hydrogen adsorption in slit-shaped pores

(2021) Sudarsan Karki et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The Impact of Economic, Energy, and Environmental Factors on the Development of the Hydrogen Economy

(2021) Justyna Cader et al.   Energies

Theoretical Investigation of Carbon Dioxide Adsorption on Li+-Decorated Nanoflakes

(2021) Igor K. Petrushenko et al.   MOLECULES

Exploring the nature of interaction and stability between DNA/RNA base pairs and defective & defect-dopant graphene sheets. A possible insights on DNA/RNA sequencing

(2020) Vinnarasi Saravanan et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Graphene-BN-organic nanoflake complexes: DFT, IGM and SAPT0 insights

(2020) I.K. Petrushenko et al.   DIAMOND AND RELATED MATERIALS

Trends and future challenges in hydrogen production and storage research

(2020) Wenjing Liu et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of pore geometry on ultra-densified hydrogen in microporous carbons

(2020) Mi Tian et al.   CARBON

Ab-initio investigations on titanium (Ti) atom-doped divacancy monolayer h-BN system for hydrogen storage systems

(2019) Muhammad Rafique et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Hydrogen energy, economy and storage: Review and recommendation

(2019) J.O. Abe et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

The interaction of hydrogen with corannulene, a promising new platform for energy storage

(2019) Mattia Gaboardi et al.   CARBON

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations

(2018) Corentin Lefebvre et al.   CHEMPHYSCHEM

Hydrogen adsorption on graphene, hexagonal boron nitride, and graphene-like boron nitride-carbon heterostructures: A comparative theoretical study

(2018) Igor K. Petrushenko et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

DFT study of single-walled carbon hollows as media for hydrogen storage

(2018) Igor K. Petrushenko et al.   Computational and Theoretical Chemistry

The adsorption of NO, NH3, N2 on carbon surface: a density functional theory study

(2017) Jiayong Wang et al.   JOURNAL OF MOLECULAR MODELING

Modeling of low temperature adsorption of hydrogen in carbon nanopores

(2017) Justyna Rogacka et al.   JOURNAL OF MOLECULAR MODELING

First-principles study on hydrogen adsorption on nitrogen doped graphene

(2017) Rafique Muhammad et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

(2017) Corentin Lefebvre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Carbon slit pore model incorporating surface energetical heterogeneity and geometrical corrugation

(2013) Jacek Jagiello et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Energy Component Analysis of π Interactions

(2012) C. David Sherrill   ACCOUNTS OF CHEMICAL RESEARCH

A three-dimensional aromatic B6Li8complex as a high capacity hydrogen storage material

(2012) Truong Ba Tai et al.   CHEMICAL COMMUNICATIONS

Prospects for hydrogen storage in graphene

(2012) Valentina Tozzini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

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

Theoretical study of hydrogen adsorption in oxygen functionalized carbon slit pores

(2011) A. Gotzias et al.   MICROPOROUS AND MESOPOROUS MATERIALS

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nitrogen-Doped Graphene and Its Application in Electrochemical Biosensing

(2010) Ying Wang et al.   ACS Nano

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

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

Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons

(2009) Alexander V. Neimark et al.   CARBON