First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids

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

Adsorption of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) on a soil organic matter. A DFT M05 computational study

(2016) Liudmyla K. Sviatenko et al.   CHEMOSPHERE

Unveiling self-sensitized photodegradation pathways by DFT calculations: A case of sunscreen p -aminobenzoic acid

(2016) Siyu Zhang et al.   CHEMOSPHERE

Liposome Delivery Systems for Inhalation: A Critical Review Highlighting Formulation Issues and Anticancer Applications

(2016) Mindaugas Rudokas et al.   MEDICAL PRINCIPLES AND PRACTICE

Binding mechanism of arsenate on rutile (1 1 0) and (0 0 1) planes studied using grazing-incidence EXAFS measurement and DFT calculation

(2015) Meiyi Zhang et al.   CHEMOSPHERE

Properties of the gold–sulphur interface: from self-assembled monolayers to clusters

(2015) Thomas Bürgi   Nanoscale

Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

(2015) M. Darvish Ganji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nanoparticle-based combination therapy toward overcoming drug resistance in cancer

(2012) Che-Ming Jack Hu et al.   BIOCHEMICAL PHARMACOLOGY

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

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

Subcutaneous delivery of nanoconjugated doxorubicin and cisplatin for locally advanced breast cancer demonstrates improved efficacy and decreased toxicity at lower doses than standard systemic combination therapy in vivo

(2011) Stephanie M. Cohen et al.   AMERICAN JOURNAL OF SURGERY

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

Target-Specific Cellular Uptake of Folate-Decorated Biodegradable Polymer Micelles

(2011) Qi Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-Molecule Conductance through Multiple π−π-Stacked Benzene Rings Determined with Direct Electrode-to-Benzene Ring Connections

(2011) Severin T. Schneebeli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

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

Dual drug loaded superparamagnetic iron oxide nanoparticles for targeted cancer therapy

(2010) Fahima Dilnawaz et al.   BIOMATERIALS

Hydrothermal synthesis of magnetite nanoparticles as MRI contrast agents

(2010) C.Y. Haw et al.   CERAMICS INTERNATIONAL

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

Gold nanoparticle platforms as drug and biomacromolecule delivery systems

(2010) Bradley Duncan et al.   JOURNAL OF CONTROLLED RELEASE

Engineering of self-assembled nanoparticle platform for precisely controlled combination drug therapy

(2010) N. Kolishetti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Advanced drug delivery reviews theme issue☆

(2008) V ROTELLO   ADVANCED DRUG DELIVERY REVIEWS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Interaction between Glycine/Glycine Radicals and Intrinsic/Boron-Doped (8,0) Single-Walled Carbon Nanotubes: A Density Functional Theory Study

(2008) Wenming Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring the Stability of Golden Fullerenes

(2008) Mikael P. Johansson et al.   Journal of Physical Chemistry C

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

(2008) P. Gruene et al.   SCIENCE