Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110)

(2015) María Pilar de Lara-Castells et al.   JOURNAL OF CHEMICAL PHYSICS

Towards active plasmonic response devices

(2015) Yinghui Sun et al.   Nano Research

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Large-Area, Freestanding, Single-Layer Graphene–Gold: A Hybrid Plasmonic Nanostructure

(2014) Ganjigunte R. Swathi Iyer et al.   ACS Nano

Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory

(2014) Sapana Vitthal Shedge et al.   CHEMPHYSCHEM

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

(2014) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

(2014) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene

(2014) María Pilar de Lara-Castells et al.   JOURNAL OF CHEMICAL PHYSICS

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation Methods

(2014) Lukas Hammerschmidt et al.   Journal of Chemical Theory and Computation

Dispersion Interactions in Small Zinc, Cadmium, and Mercury Clusters

(2014) Richard Hatz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pair-Potential Approach to Accurate Dispersion Energies between Group 12 (Zn, Cd, Hg) Clusters

(2014) Richard Hatz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface

(2014) María Pilar de Lara-Castells et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Defect Enhanced Efficient Physical Functionalization of Graphene with Gold Nanoparticles Probed by Resonance Raman Spectroscopy

(2014) Ravi K. Biroju et al.   Journal of Physical Chemistry C

Vortex-induced aggregation in superfluid helium droplets

(2014) Daniel Spence et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Diffraction of helium on MgO(100) surface calculated from first-principles

(2014) Ruth Martinez-Casado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy

(2014) Matúš Dubecký et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation of bimetallic core-shell nanowires along vortices in superfluid He nanodroplets

(2014) Philipp Thaler et al.   PHYSICAL REVIEW B

Stabilized Magnesium/Perfluoropolyether Nanocomposite Films by Helium Droplet Cluster Assembly

(2014) Samuel B. Emery et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Quantification of the Interaction Forces between Metals and Graphene by Quantum Chemical Calculations and Dynamic Force Measurements under Ambient Conditions

(2013) Petr Lazar et al.   ACS Nano

Magnesium cluster film synthesis by helium nanodroplets

(2013) Samuel B. Emery et al.   JOURNAL OF CHEMICAL PHYSICS

High resolution electron microscopy of Ag-clusters in crystalline and non-crystalline morphologies grown inside superfluid helium nanodroplets

(2013) Alexander Volk et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated composite thermochemistry of transition metal species

(2013) David H. Bross et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

(2013) Matúš Dubecký et al.   Journal of Chemical Theory and Computation

Global Potentials for the Interaction between Rare Gases and Graphene-Based Surfaces: An Atom–Bond Pairwise Additive Representation

(2013) Massimiliano Bartolomei et al.   Journal of Physical Chemistry C

Growing metal nanoparticles in superfluid helium

(2013) Shengfu Yang et al.   Nanoscale

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

(2013) João P. Prates Ramalho et al.   RSC Advances

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

(2012) Rafał Podeszwa et al.   JOURNAL OF CHEMICAL PHYSICS

Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules

(2012) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Interaction of Graphene and Arenes with Noble Metals

(2012) Jaroslav Granatier et al.   Journal of Physical Chemistry C

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models

(2012) Ozan Karalti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

(2012) Cesare Pisani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavefunction-based electron correlation methods for solids

(2012) Carsten Müller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local correlation method for metals: Benchmarks for surface and adsorption energies

(2012) Elena Voloshina   PHYSICAL REVIEW B

Traces of Vortices in Superfluid Helium Droplets

(2012) Luis F. Gomez et al.   PHYSICAL REVIEW LETTERS

Tunable plasmonic nanostructures from noble metal nanoparticles and stimuli-responsive polymers

(2012) Ihor Tokarev et al.   Soft Matter

Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches

(2011) María Pilar de Lara-Castells et al.   CHEMICAL PHYSICS

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

(2011) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

(2011) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

(2011) Andreas Grüneis et al.   Journal of Chemical Theory and Computation

An ab Initio Study of van der Waals Potential Energy Parameters for Silver Clusters

(2011) Vesa Hänninen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Method of Local Increments for the Calculation of Adsorption Energies of Atoms and Small Molecules on Solid Surfaces. 2. CO/MgO(001)

(2011) Volker Staemmler   JOURNAL OF PHYSICAL CHEMISTRY A

Surface Deposition and Imaging of Large Ag Clusters Formed in He Droplets

(2011) Evgeny Loginov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study

(2011) María Pilar de Lara-Castells et al.   Journal of Physical Chemistry C

Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions

(2011) Martin Amft et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On the physisorption of water on graphene: a CCSD(T) study

(2011) Elena Voloshina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wave-function-based approach to quasiparticle bands: Insight into the electronic structure ofc-ZnS

(2011) A. Stoyanova et al.   PHYSICAL REVIEW B

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

The Case for Plasmonics

(2010) M. L. Brongersma et al.   SCIENCE

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

(2009) Michal Pitoňák et al.   Journal of Chemical Theory and Computation

DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction

(2009) Glen R. Jenness et al.   Journal of Physical Chemistry C

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

(2009) Rafał Podeszwa et al.   Journal of Physical Chemistry Letters

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spin-state transition and spin-polaron physics in cobalt oxide perovskites:ab initioapproach based on quantum chemical methods

(2009) L Hozoi et al.   NEW JOURNAL OF PHYSICS

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Graphene: Status and Prospects

(2009) A. K. Geim   SCIENCE

Application of the method of increments to the adsorption of CO on the CeO2(110) surface

(2008) Carsten Müller et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

(2008) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS