Local electric dipole moments for periodic systems via density functional theory embedding

Periodic subsystem density-functional theory

(2014) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

(2014) Sandra Luber 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

Density-Based Partitioning Methods for Ground-State Molecular Calculations

(2014) Jonathan Nafziger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Characterization of a model solid electrolyte interphase/carbon interface by combined in situ Raman/Fourier transform infrared microscopy

(2013) S. Pérez-Villar et al.   ELECTROCHIMICA ACTA

Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory

(2013) Tomasz Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Bond energy decomposition analysis for subsystem density functional theory

(2013) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

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

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

(2013) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Photoinduced Proton Coupled Electron Transfer in 2-(2′-Hydroxyphenyl)-Benzothiazole

(2013) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices

(2013) Sandra Luber   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

Dynamic in situ fourier transform infrared measurements of chemical bonds of electrolyte solvents during the initial charging process in a Li ion battery

(2013) Kenichi Hongyou et al.   JOURNAL OF POWER SOURCES

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

(2013) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Calculation of electronic excitations using wave-function in wave-function frozen-density embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies

(2012) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding

(2012) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

(2012) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Liquid Dimethyl Carbonate: A Quantum Chemical and Molecular Dynamics Study

(2012) Sandeep K. Reddy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries

(2012) Kevin Leung   Journal of Physical Chemistry C

Density functional theory calculations andab initiomolecular dynamics simulations for diffusion of Li+within liquid ethylene carbonate

(2012) Mahesh Datt Bhatt et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential

(2011) S. Laricchia et al.   CHEMICAL PHYSICS LETTERS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Self-consistency in frozen-density embedding theory based calculations

(2011) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Ultrafast Branching of Reaction Pathways in 2-(2′-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution

(2011) Omar F. Mohammed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Morphology of the Solid Electrolyte Interphase on Graphite in Dependency on the Formation Current

(2011) Wolfgang Märkle et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case

(2011) Xiuwen Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy

(2010) Christoph R. Jacob et al.   CHEMISTRY-A EUROPEAN JOURNAL

Prediction of Raman Optical Activity Spectra of Chiral 3-Acetylcamphorato-Cobalt Complexes

(2010) Sandra Luber et al.   CHEMPHYSCHEM

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

(2010) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen density embedding with hybrid functionals

(2010) S. Laricchia 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

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

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

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density-orbital embedding theory

(2010) O. V. Gritsenko et al.   PHYSICAL REVIEW A

All-electron embedded correlated wavefunction theory for condensed matter electronic structure

(2009) Sahar Sharifzadeh et al.   CHEMICAL PHYSICS LETTERS

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

(2009) Johannes Neugebauer   JOURNAL OF CHEMICAL PHYSICS

Intensity tracking for theoretical infrared spectroscopy of large molecules

(2009) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose

(2009) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

(2009) Christoph R. Jacob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

(2009) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions

(2009) Dylan Jayatilaka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Raman optical activity spectra of chiral transition metal complexes

(2008) Sandra Luber et al.   CHEMICAL PHYSICS

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

(2008) Rosa E. Bulo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Activity Spectra

(2008) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2008) Johannes Neugebauer   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of vector potential approach for calculating linear and nonlinear responses of infinite periodic systems to a finite static external electric field

(2008) Michael Springborg et al.   PHYSICAL REVIEW B

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY