Efficient Real-Time Time-Dependent Density Functional Theory Method and its Application to a Collision of an Ion with a 2D Material

Size-Dependent Plasmonic Resonances from Large-Scale Quantum Simulations

(2014) Hongping Xiang et al.   Journal of Physical Chemistry Letters

Time-dependent density functional theory of coupled electronic lattice motion in quasi-two-dimensional crystals

(2014) Vladimir U. Nazarov et al.   PHYSICAL REVIEW B

High-energy collective electronic excitations in layered transition-metal dichalcogenides

(2014) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

Plasmon Coupling in Gold Nanotube Assemblies: Insight from a Time-Dependent Density Functional Theory (TDDFT) Calculation

(2013) Kaibiao Zhang et al.   Journal of Physical Chemistry C

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

(2013) Manish Chhowalla et al.   Nature Chemistry

Correlation in time-dependent density-functional-theory studies of antiproton-helium collisions

(2013) Matthew Baxter et al.   PHYSICAL REVIEW A

Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer

(2013) Junfeng Ren et al.   PHYSICAL REVIEW B

Time-Resolved Vibrational Spectroscopy of [FeFe]-Hydrogenase Model Compounds

(2012) Jamie L. Bingaman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation of high-energy ion collisions with graphene fragments

(2012) Sergiy Bubin et al.   PHYSICAL REVIEW B

Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW LETTERS

Designing Electrical Contacts toMoS2Monolayers: A Computational Study

(2012) Igor Popov et al.   PHYSICAL REVIEW LETTERS

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

(2011) Ivano Tavernelli et al.   CHEMICAL PHYSICS

Nonadiabatic Molecular Dynamics Study of thecis–transPhotoisomerization of Azobenzene Excited to theS1State

(2011) Marek Pederzoli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Paradigm of the time-resolved magneto-optical Kerr effect for femtosecond magnetism

(2009) G. P. Zhang et al.   Nature Physics

Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation

(2008) Svetlana V. Kilina et al.   ACS Nano