Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2

Comparative density functional theory and density functional tight binding study of 2-anthroic acid on TiO2

(2016) Sergei Manzhos   CHEMICAL PHYSICS LETTERS

Water splitting and the band edge positions of TiO 2

(2016) Peter Deák et al.   ELECTROCHIMICA ACTA

Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction

(2016) Preeti Singla et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear magnetic resonance detection and spectroscopy of single proteins using quantum logic

(2016) I. Lovchinsky et al.   SCIENCE

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

(2015) John Buckeridge et al.   CHEMISTRY OF MATERIALS

Adsorption of RGD tripeptide on anatase (001) surface – A first principle study

(2015) Murugaiyan Sowmiya et al.   COMPUTATIONAL MATERIALS SCIENCE

Dynamic properties of force fields

(2015) F. Vitalini et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Modified Arg, Lys, Asp, and Gln to Dry and Hydrated ZnO Surface: A Density Functional Theory Study

(2015) Francesco Buonocore et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surface Chemistry of Alanine on Ni{111}

(2015) Richard E. J. Nicklin et al.   Journal of Physical Chemistry C

Theoretical Study of the Stoichiometric and Reduced Ce-Doped TiO2 Anatase (001) Surfaces

(2015) Anderson R. Albuquerque et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface

(2015) Erik G. Brandt et al.   Journal of Physical Chemistry C

Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

(2015) Fleur Legrain et al.   JOURNAL OF POWER SOURCES

A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

(2015) Sergei Manzhos et al.   MOLECULES

Water driven adsorption of amino acids on the (101) anatase TiO2 surface: an ab initio study

(2015) Lorenzo Agosta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of organic molecules at the TiO 2 (110) surface: The effect of van der Waals interactions

(2015) Marcus J. Tillotson et al.   SURFACE SCIENCE

Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

(2015) Dominique Costa et al.   SURFACE SCIENCE REPORTS

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

(2015) Leonardo Triggiani et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantum topology phase diagrams for thecis- andtrans-isomers of the cyclic contryphan-Sm peptide

(2014) Fernando A. Figueredo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction

(2014) Yimin Shen et al.   Journal of Chemical Theory and Computation

Initial Assessment of an Empirical Potential as a Portable Tool for Rapid Investigation of Li+ Diffusion in Li+-Battery Cathode Materials

(2014) Ramzi Kutteh et al.   Journal of Physical Chemistry C

Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides

(2014) Sebastien Kerisit et al.   Journal of Physical Chemistry C

The Role of Hydrogen on the Adsorption Behavior of Carboxylic Acid on TiO2 Surfaces

(2014) Wolfgang Heckel et al.   Journal of Physical Chemistry C

Adsorption Studies of p-Aminobenzoic Acid on the Anatase TiO2(101) Surface

(2014) Andrew G. Thomas et al.   LANGMUIR

Effects of O-deficiency on the interaction between rutile and Arg: A density functional theory study

(2014) Hong-ping Zhang et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Quantum topology phase diagrams for molecules, clusters, and solids

(2013) Samantha Jenkins   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms

(2013) Benjamin G. Janesko et al.   Journal of Chemical Theory and Computation

Improved ReaxFF Force Field Parameters for Au–S–C–H Systems

(2013) Gyun-Tack Bae et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Supramolecular self-assemblies as functional nanomaterials

(2013) Eric Busseron et al.   Nanoscale

Band alignment of rutile and anatase TiO2

(2013) David O. Scanlon et al.   NATURE MATERIALS

Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells

(2013) Matthew Chan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A red anatase TiO2 photocatalyst for solar energy conversion

(2012) Gang Liu et al.   Energy & Environmental Science

Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2

(2012) Sergio Tosoni et al.   Journal of Physical Chemistry C

PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides

(2012) P. Thevenet et al.   NUCLEIC ACIDS RESEARCH

Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment

(2012) Chiara Anselmi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protein-Protected Au Clusters as a New Class of Nanoscale Biosensor for Label-Free Fluorescence Detection of Proteases

(2012) Yucai Wang et al.   Small

Protein A-conjugated luminescent gold nanodots as a label-free assay for immunoglobulin G in plasma

(2011) Yen-Chun Shiang et al.   ANALYST

Nanosheet-based titania microspheres with hollow core-shell structure encapsulating horseradish peroxidase for a mediator-free biosensor

(2011) Qing Xie et al.   BIOMATERIALS

Health impact and safety of engineered nanomaterials

(2011) Yiwei Teow et al.   CHEMICAL COMMUNICATIONS

Effect of Concentration on the Energetics and Dynamics of Li Ion Transport in Anatase and Amorphous TiO2

(2011) Handan Yildirim et al.   Journal of Physical Chemistry C

An SCC-DFTB/MD Study of the Adsorption of Zwitterionic Glycine on a Geminal Hydroxylated Silica Surface in an Explicit Water Environment

(2011) Y. L. Zhao et al.   Journal of Physical Chemistry C

Self-Improving Anode for Lithium-Ion Batteries Based on Amorphous to Cubic Phase Transition in TiO2 Nanotubes

(2011) Hui Xiong et al.   Journal of Physical Chemistry C

Deep Penetration of a PDT Drug into Tumors by Noncovalent Drug-Gold Nanoparticle Conjugates

(2011) Yu Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The application of complex multiple forklike ZnO nanostructures to rapid and ultrahigh sensitive hydrogen peroxide biosensors

(2010) Zao Yang et al.   BIOMATERIALS

Three-body interactions in clusters CO–(pH2)n

(2010) Sergei Manzhos et al.   CHEMICAL PHYSICS LETTERS

Exploitation of peptide motif sequences and their use in nanobiotechnology

(2010) Kiyotaka Shiba   CURRENT OPINION IN BIOTECHNOLOGY

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts – a DFT investigation: relevance to Renu-Seeram bio solar cell

(2010) Rainer Koch et al.   JOURNAL OF MOLECULAR MODELING

Electronic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations

(2010) Natalia Martsinovich et al.   Journal of Physical Chemistry C

Molecular Dynamics and Quantum Mechanics of RNA: Conformational and Chemical Change We Can Believe In

(2009) Mark A. Ditzler et al.   ACCOUNTS OF CHEMICAL RESEARCH

Glutathione-bound gold nanoclusters for selective-binding and detection of glutathione S-transferase-fusion proteins from cell lysates

(2009) Cheng-Tai Chen et al.   CHEMICAL COMMUNICATIONS

Gold nanodot-based luminescent sensor for the detection of hydrogen peroxide and glucose

(2009) Yen-Chun Shiang et al.   CHEMICAL COMMUNICATIONS

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Arginine-rich cell-penetrating peptides

(2009) Nathan Schmidt et al.   FEBS LETTERS

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

(2009) Grygoriy Dolgonos et al.   Journal of Chemical Theory and Computation

Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces

(2009) Regina Luschtinetz et al.   Journal of Physical Chemistry C

Bioconjugated Gold Nanodots and Nanoparticles for Protein Assays Based on Photoluminescence Quenching

(2008) Chih-Ching Huang et al.   ANALYTICAL CHEMISTRY

Highly Efficient Drug Delivery with Gold Nanoparticle Vectors for in Vivo Photodynamic Therapy of Cancer

(2008) Yu Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of electronic, structural and elastic properties of the hardest oxide: TiO2

(2008) M. A. Caravaca et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS