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(2017) Julian J. Kranz et al.   Journal of Chemical Theory and Computation

How Big Does a Si Nanocluster Favor Bulk Bonding Geometry?

(2016) Wen-Hua Yang et al.   Journal of Physical Chemistry C

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

(2015) V. Lutsker et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory

(2015) Muhammad Mus-’ab Anas et al.   Journal of Nanomaterials

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Silicon nanostructures for photonics and photovoltaics

(2014) Francesco Priolo et al.   Nature Nanotechnology

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Metrics for measuring distances in configuration spaces

(2013) Ali Sadeghi et al.   JOURNAL OF CHEMICAL PHYSICS

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

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Photonic Properties of Silicon-Based Materials

(2012) Leonid Khriachtchev et al.   INTERNATIONAL JOURNAL OF PHOTOENERGY

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

(2012) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Gas-phase structures of neutral silicon clusters

(2012) Marko Haertelt et al.   JOURNAL OF CHEMICAL PHYSICS

Si quantum dot structures and their applications

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How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Range separated functionals in the density functional based tight-binding method: Formalism

(2011) Thomas A. Niehaus et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Crystal fingerprint space – a novel paradigm for studying crystal-structure sets

(2010) Mario Valle et al.   ACTA CRYSTALLOGRAPHICA SECTION A

How to predict very large and complex crystal structures

(2010) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Vibrational spectroscopy of neutral silicon clusters via far-IR-VUV two color ionization

(2009) André Fielicke et al.   JOURNAL OF CHEMICAL PHYSICS

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate time-dependent density functional theory

(2009) T.A. Niehaus   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

SENSITIVITY OF HYDROGENATED SILICON NANODOT ON SMALL POLAR MOLECULES

(2009) M. X. HE et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Amine-capped silicon quantum dots

(2008) Q. S. Li et al.   APPLIED PHYSICS LETTERS

Anomalous size dependence of the luminescence in reconstructed silicon nanoparticles

(2008) X. Wang et al.   APPLIED PHYSICS LETTERS

Optimal surface functionalization of silicon quantum dots

(2008) Q. S. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of the Growth Patterns of Sinand GenClusters (n= 25−33)

(2008) Li-Zhen Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A