Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

Au144−xCux(SC6H13)60 nanomolecules: effect of Cu incorporation on composition and plasmon-like peak emergence in optical spectra

(2014) Asantha C. Dharmaratne et al.   CHEMICAL COMMUNICATIONS

Automatic algorithms for completeness-optimization of Gaussian basis sets

(2014) Susi Lehtola   JOURNAL OF COMPUTATIONAL CHEMISTRY

Superatomic S2 Silver Clusters Stabilized by a Thiolate–Phosphine Monolayer: Insight into Electronic and Optical Properties of Ag14(SC6H3F2)12(PPh3)8 and Ag16(SC6H3F2)14(DPPE)4

(2014) Lars Gell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Faraday Rotation in Graphene Quantum Dots: Interplay of Size, Perimeter Type, and Functionalization

(2014) Jarkko Vähäkangas et al.   Journal of Physical Chemistry C

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

(2014) Giovanni Barcaro et al.   Journal of Physical Chemistry C

TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver–Gold Au144(SR)60 and Au84Ag60(SR)60 Clusters

(2014) Sami Malola et al.   Journal of Physical Chemistry C

Ab initionanoplasmonics: The impact of atomic structure

(2014) Pu Zhang et al.   PHYSICAL REVIEW B

Quantum Plasmon Resonances Controlled by Molecular Tunnel Junctions

(2014) S. F. Tan et al.   SCIENCE

Information on quantum states pervades the visible spectrum of the ubiquitous Au144(SR)60 gold nanocluster

(2014) H.-Ch. Weissker et al.   Nature Communications

Birth of the Localized Surface Plasmon Resonance in Monolayer-Protected Gold Nanoclusters

(2013) Sami Malola et al.   ACS Nano

Nuclear spin-spin coupling in a van der Waals-bonded system: Xenon dimer

(2013) Juha Vaara et al.   JOURNAL OF CHEMICAL PHYSICS

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities

(2013) Susi Lehtola et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear spin-induced Cotton-Mouton effect in molecules

(2013) Li-juan Fu et al.   JOURNAL OF CHEMICAL PHYSICS

Diameter Dependence of the Excitation Spectra of Silver and Gold Nanorods

(2013) Emilie B. Guidez et al.   Journal of Physical Chemistry C

Effect of Alloying on the Optical Properties of Ag–Au Nanoparticles

(2013) Xóchitl López Lozano et al.   Journal of Physical Chemistry C

Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior

(2013) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

Observation of Optical Chemical Shift by Precision Nuclear Spin Optical Rotation Measurements and Calculations

(2013) Junhui Shi et al.   Journal of Physical Chemistry Letters

Optimal finite-range atomic basis sets for liquid water and ice

(2013) Fabiano Corsetti et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Magnetic field-induced nuclear quadrupole coupling in atomic 131Xe

(2013) Nuha Abuzaid et al.   MOLECULAR PHYSICS

NMR shielding constants in SeH2 and TeH2

(2013) Michał Jaszuński et al.   MOLECULAR PHYSICS

Looking from both sides

(2013) Hellmut Haberland   NATURE

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

(2013) Igor Ying Zhang et al.   NEW JOURNAL OF PHYSICS

Nuclear magnetic resonance predictions for graphenes: concentric finite models and extrapolation to large systems

(2013) Jarkko Vähäkangas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aspect-ratio- and size-dependent emergence of the surface-plasmon resonance in gold nanorods – an ab initio TDDFT study

(2013) Xóchitl López-Lozano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relativistic Effects in Chemistry: More Common Than You Thought

(2012) Pekka Pyykkö   Annual Review of Physical Chemistry

Nuclear spin optical rotation and Faraday effect in gaseous and liquid water

(2012) Teemu S. Pennanen et al.   JOURNAL OF CHEMICAL PHYSICS

Completeness-optimized basis sets: Application to ground-state electron momentum densities

(2012) Jussi Lehtola et al.   JOURNAL OF CHEMICAL PHYSICS

ERKALE-A flexible program package for X-ray properties of atoms and molecules

(2012) Jussi Lehtola et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

TDDFT and CIS Studies of Optical Properties of Dimers of Silver Tetrahedra

(2012) Gyun-Tack Bae et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-Dependent Density Functional Theory Studies of Optical Properties of Ag Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra

(2012) Gyun-Tack Bae et al.   Journal of Physical Chemistry C

Effects of Silver Doping on the Geometric and Electronic Structure and Optical Absorption Spectra of the Au25–nAgn(SH)18– (n = 1, 2, 4, 6, 8, 10, 12) Bimetallic Nanoclusters

(2012) Emilie B. Guidez et al.   Journal of Physical Chemistry C

Observation of Quantum Tunneling between Two Plasmonic Nanoparticles

(2012) Jonathan A. Scholl et al.   NANO LETTERS

Theoretical analysis of the optical excitation spectra of silver and gold nanowires

(2012) Emilie B. Guidez et al.   Nanoscale

Quantum plasmon resonances of individual metallic nanoparticles

(2012) Jonathan A. Scholl et al.   NATURE

Revealing the quantum regime in tunnelling plasmonics

(2012) Kevin J. Savage et al.   NATURE

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

(2012) Jun Yan et al.   PHYSICAL REVIEW B

Atomic orbital basis sets

(2012) Frank Jensen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Plasmons in Strongly Coupled Metallic Nanostructures

(2011) Naomi J. Halas et al.   CHEMICAL REVIEWS

Fully Relativistic Calculations of Faraday and Nuclear Spin-Induced Optical Rotation in Xenon

(2011) Suvi Ikäläinen et al.   Journal of Chemical Theory and Computation

NMR Shielding Constants in PH3, Absolute Shielding Scale, and the Nuclear Magnetic Moment of31P

(2011) Perttu Lantto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Alloying Effects on the Optical Properties of Ag–Au Nanoclusters from TDDFT Calculations

(2011) Giovanni Barcaro et al.   Journal of Physical Chemistry C

(AuAg)144(SR)60 alloy nanomolecules

(2011) Chanaka Kumara et al.   Nanoscale

First-principles study of surface plasmons on Ag(111) and H/Ag(111)

(2011) Jun Yan et al.   PHYSICAL REVIEW B

Optical properties of pure and core-shell noble-metal nanoclusters from TDDFT: The influence of the atomic structure

(2011) H.-Ch. Weissker et al.   PHYSICAL REVIEW B

Quantum Plasmonics: Optical Properties and Tunability of Metallic Nanorods

(2010) Jorge Zuloaga et al.   ACS Nano

Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies

(2010) Meng-Sheng Liao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Plasmonics for extreme light concentration and manipulation

(2010) Jon A. Schuller et al.   NATURE MATERIALS

Plasmonics for improved photovoltaic devices

(2010) Harry A. Atwater et al.   NATURE MATERIALS

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Chemical Distinction by Nuclear Spin Optical Rotation

(2010) Suvi Ikäläinen et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum Description of the Plasmon Resonances of a Nanoparticle Dimer

(2009) Jorge Zuloaga et al.   NANO LETTERS

NMR tensors in planar hydrocarbons of increasing size

(2009) Suvi Ikäläinen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localized atomic basis set in the projector augmented wave method

(2009) A. H. Larsen et al.   PHYSICAL REVIEW B

Laser-induced nuclear magnetic resonance splitting in hydrocarbons

(2008) Suvi Ikäläinen et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory in the projector augmented-wave method

(2008) Michael Walter et al.   JOURNAL OF CHEMICAL PHYSICS

From Discrete Electronic States to Plasmons: TDDFT Optical Absorption Properties of Agn(n= 10, 20, 35, 56, 84, 120) Tetrahedral Clusters

(2008) Christine M. Aikens et al.   Journal of Physical Chemistry C

Biosensing with plasmonic nanosensors

(2008) Jeffrey N. Anker et al.   NATURE MATERIALS