Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation

Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study

(2021) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

(2021) MOHSEN DOUST MOHAMMADI et al.   BULLETIN OF MATERIALS SCIENCE

A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages

(2021) Mohsen Doust Mohammadi et al.   Canadian Journal of Chemistry

The Adsorption of 1-Chloro-1,2,2,2-Tetrafluoroethane Onto the Pristine, Al-, and Ga-Doped Boron Nitride Nanosheet

(2021) Mohsen Doust Mohammadi et al.   Iranian Journal of Science and Technology Transaction A-Science

Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study

(2021) Mohsen Doust Mohammadi et al.   SOLID STATE COMMUNICATIONS

Adsorption of alkali and alkaline earth ions on nanocages using density functional theory

(2021) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species

(2020) Anders Brakestad et al.   Journal of Chemical Theory and Computation

The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   JOURNAL OF MOLECULAR MODELING

Comprehensive Benchmark Results for the Accuracy of Basis Sets for Anharmonic Molecular Vibrations

(2020) Hrishit Mitra et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   MOLECULAR SIMULATION

The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   STRUCTURAL CHEMISTRY

Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study

(2020) Mohsen Doust Mohammadi et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Adsorption of Chlorofluoromethane on Pristine, Al‐, Ga‐, P‐, and As‐doped Boron Nitride Nanotubes: A PBC‐DFT, NBO, and QTAIM Study

(2020) Mohsen Doust Mohammadi et al.   ChemistrySelect

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

(2020) Mohsen Doust Mohammadi et al.   Canadian Journal of Chemistry

The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM

(2020) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Significant improvement of thermal conductivities for BNNS/PVA composite films via electrospinning followed by hot-pressing technology

(2019) Xutong Yang et al.   COMPOSITES PART B-ENGINEERING

Potential of metal–fullerene hybrids as strong nanocarriers for cytosine and guanine nucleobases: A detailed DFT study

(2018) Ali Shokuhi Rad et al.   CURRENT APPLIED PHYSICS

Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals

(2018) Nagaiyan Sekar et al.   JOURNAL OF FLUORESCENCE

Microstructure evolution effect on high-temperature thermal conductivity of LDPE/BNNS investigated by in-situ SAXS

(2018) Jia-long Li et al.   MATERIALS LETTERS

The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study

(2018) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Thermal conductivity of 2D nano-structured boron nitride (BN) and its composites with polymers

(2018) Valentina Guerra et al.   PROGRESS IN MATERIALS SCIENCE

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept

(2015) Michael W. Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tuning range-separated DFT functionals for accurate orbital energy modeling of conjugated molecules

(2015) Ram S. Bhatta et al.   Computational and Theoretical Chemistry

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Mind the gap!

(2013) Jean-Luc Bredas   Materials Horizons

Multifunctional nanocarriers

(2012) Vladimir P. Torchilin   ADVANCED DRUG DELIVERY REVIEWS

Improved definition of bond orders for correlated wave functions

(2012) I. Mayer   CHEMICAL PHYSICS LETTERS

DFT in a nutshell

(2012) Kieron Burke et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in 2D boron nitride nanostructures: nanosheets, nanoribbons, nanomeshes, and hybrids with graphene

(2012) Yi Lin et al.   Nanoscale

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García 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

Multiwfn: A multifunctional wavefunction analyzer

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

Molecular Model with Quantum Mechanical Bonding Information

(2011) Hugo J. Bohórquez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue

(2011) Ibon Alkorta et al.   Computational and Theoretical Chemistry

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

Large-Scale Fabrication of Boron Nitride Nanosheets and Their Utilization in Polymeric Composites with Improved Thermal and Mechanical Properties

(2009) Chunyi Zhi et al.   ADVANCED MATERIALS

Symmetry decomposition of quantum chemical bond orders

(2008) Olga V. Sizova et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY