Many-body van der Waals interactions in wet MoS2 surfaces

Band offset in semiconductor heterojunctions

(2021) Giovanni Di Liberto et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

eQE 2.0: Subsystem DFT beyond GGA functionals

(2021) Wenhui Mi et al.   COMPUTER PHYSICS COMMUNICATIONS

Many-body response of benzene at monolayer MoS2 : Van der Waals interactions and spectral broadening

(2020) Alina Umerbekova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum ESPRESSO toward the exascale

(2020) Paolo Giannozzi et al.   JOURNAL OF CHEMICAL PHYSICS

PSIXAS : A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method

(2020) Christopher Ehlert et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFTpy : An efficient and object‐oriented platform for orbital‐free DFT simulations

(2020) Xuecheng Shao et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Plasmon damping depends on the chemical nature of the nanoparticle interface

(2019) Benjamin Foerster et al.   Science Advances

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Water Freezing in MoS2 Nanotubes

(2019) Mateus H. Köhler et al.   Journal of Physical Chemistry C

Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure

(2019) Mohammad R. Vazirisereshk et al.   NANO LETTERS

Understanding the Independent and Interdependent Role of Water and Oxidation on the Tribology of Ultrathin Molybdenum Disulfide (MoS 2 )

(2019) Taib Arif et al.   Advanced Materials Interfaces

Serenity : A subsystem quantum chemistry program

(2018) Jan P. Unsleber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT

(2018) Alina Umerbekova et al.   EUROPEAN PHYSICAL JOURNAL B

eQE: An open-source density functional embedding theory code for the condensed phase

(2017) Alessandro Genova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water

(2017) Sudheer Kumar P. et al.   Journal of Physical Chemistry Letters

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Tribological Mechanism of MoS2 Film under Different Humidity

(2017) Xiaoyu Zhao et al.   TRIBOLOGY LETTERS

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wettability and friction of water on a MoS2 nanosheet

(2016) Binquan Luan et al.   APPLIED PHYSICS LETTERS

Revealing electronic open quantum systems with subsystem TDDFT

(2016) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Orbital Renormalization Effects on the Coupling between Molecular Excitations and Plasmons

(2016) Justin E. Moore et al.   Journal of Physical Chemistry C

Analytical gradients for excitation energies from frozen-density embedding

(2016) Arseny Kovyrshin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

(2015) Debalina Sinha et al.   JOURNAL OF CHEMICAL PHYSICS

Subsystem real-time time dependent density functional theory

(2015) Alisa Krishtal et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body dispersion effects in the binding of adsorbates on metal surfaces

(2015) Reinhard J. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption and Dissociation of H2O on Monolayered MoS2 Edges: Energetics and Mechanism from ab Initio Simulations

(2015) Kulbir Kaur Ghuman et al.   Journal of Physical Chemistry C

Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone

(2015) Alessandro Genova et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

(2014) Ruslan Kevorkyants et al.   JOURNAL OF CHEMICAL PHYSICS

Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles

(2014) Oliviero Andreussi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Many-body van der Waals interactions in molecules and condensed matter

(2014) Robert A DiStasio et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

(2013) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

On the subsystem formulation of linear-response time-dependent DFT

(2013) Michele Pavanello   JOURNAL OF CHEMICAL PHYSICS

Electronic Shell and Dynamical Coexistence Effects in the Melting of Aluminum Clusters: An Interpretation of the Calorimetric Experiments Through Computer Simulation

(2013) Andrés Aguado et al.   Journal of Physical Chemistry Letters

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field

(2013) Qu Yue et al.   Nanoscale Research Letters

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

(2012) Rafał Podeszwa et al.   Journal of Chemical Theory and Computation

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom

(2012) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Dynamic kinetic energy potential for orbital-free density functional theory

(2011) Daniel Neuhauser et al.   JOURNAL OF CHEMICAL PHYSICS

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Accurate van der Waals coefficients from density functional theory

(2011) J. Tao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Role of Water in Modifying Friction within MoS2 Sliding Interfaces

(2010) Xueying Zhao et al.   ACS Applied Materials & Interfaces

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies

(2009) Johannes Neugebauer   CHEMPHYSCHEM

On the calculation of general response properties in subsystem density functional theory

(2009) Johannes Neugebauer   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory simulations of dislocations in aluminum

(2009) Ilgyou Shin et al.   PHILOSOPHICAL MAGAZINE

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

(2008) Johannes Neugebauer   JOURNAL OF PHYSICAL CHEMISTRY B

Structure, Stability, Edge States, and Aromaticity of Graphene Ribbons

(2008) Tobias Wassmann et al.   PHYSICAL REVIEW LETTERS

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE