Citation Impact
Citing Papers
Observation of Wave-Packet Branching through an Engineered Conical Intersection
2023 StandoutNobel
Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples
2009
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
2012 Standout
QM/MM Methods for Biomolecular Systems
2009 Standout
‘Green’ synthesis of metals and their oxide nanoparticles: applications for environmental remediation
2018 Standout
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
How Does the Trans–Cis Photoisomerization of Azobenzene Take Place in Organic Solvents?
2010
Cascaded Optical Field Enhancement in Composite Plasmonic Nanostructures
2010 StandoutNobel
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
The Amber biomolecular simulation programs
2005 Standout
Combined quantum and molecular mechanics calculations on metalloproteins
2003
Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules
2010
Solvation free energies of molecules. The most stable anionic tautomers of uracil
2008 StandoutNobel
Photoisomerization in different classes of azobenzene
2011 Standout
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
Azobenzene photoswitches for biomolecules
2011 Standout
Surface‐Enhanced Raman Spectroscopy: Concepts and Chemical Applications
2014 Standout
Electronic structure methods for studying surface-enhanced Raman scattering
2008
Generalized Hybrid‐Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
2005
Application of electronic circular dichroism in configurational and conformational analysis of organic compounds
2007 Standout
First-principle-based MD description of azobenzene molecular rods
2012 StandoutNobel
SERS: Materials, applications, and the future
2012 Standout
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
Boron Nitride Nanotubes and Nanosheets
2010 Standout
Reactions and Reaction Rate of Atmospheric SO2 and O3– (H2O)n Collisions via Molecular Dynamics Simulations
2013
Redistributed Charge and Dipole Schemes for Combined Quantum Mechanical and Molecular Mechanical Calculations
2005
Ab initio calculation of molecular chiroptical properties
2005
A discrete solvent reaction field model for calculating molecular linear response properties in solution
2003
Supramolecular Chirality in Self-Assembled Systems
2015 Standout
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
2017
Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations
2007
Stepwise “Dark Photoswitching” of Photochromic Dimers in a Junction
2016
Molecular-Scale Electronics: From Concept to Function
2016 Standout
Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation
2003
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
2012
Far-Ultraviolet Spectroscopy in the Solid and Liquid States: A Review
2012
On the Role of Viscosity in the Eyring Equation
2016 StandoutNobel
Interpretation of the Ultrafast Photoinduced Processes in Pentacene Thin Films
2010
Surface-Enhanced Raman Spectroscopy of Graphene
2010 StandoutNobel
An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151
2005
Size and Shape Dependent Second Order Nonlinear Optical Properties of Nanomaterials and Their Application in Biological and Chemical Sensing
2010
Spatial correlation of dipole fluctuations in liquid water
2007
Extensive regularization of the coupled cluster methods based on the generating functional formalism: Application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH− in water
2009
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
2015 Standout
Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations
2007
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Ab Initio Nonadiabatic Quantum Molecular Dynamics
2018
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
Gold Nanoparticles in Chemical and Biological Sensing
2012 Standout
Metal–organic frameworks: functional luminescent and photonic materials for sensing applications
2017 Standout
Plasmons in Strongly Coupled Metallic Nanostructures
2011 Standout
Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals
2015 StandoutScience
Maximally localized Wannier functions: Theory and applications
2012 Standout
Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment
2006
A discrete solvent reaction field model within density functional theory
2002
Computation of the static polarizabilities of multi-wall carbon nanotubes and fullerites using a Gaussian regularized point dipole interaction model
2006
Controlling the Synthesis and Assembly of Silver Nanostructures for Plasmonic Applications
2011 Standout
Stereochemische Kommunikation innerhalb eines chiralen Ionenpaares
2015 StandoutNobel
Atomistic Electrodynamics Model for Optical Properties of Silver Nanoclusters
2009
Boron Nitride Nanotubes
2007
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Polarization Effects in Aqueous and Nonaqueous Solutions
2007
The exciton model in molecular spectroscopy
1965 Standout
QM/MM: what have we learned, where are we, and where do we go from here?
2006
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
2007
Quantum Mechanical Continuum Solvation Models
2005 Standout
Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in SN2 Reactions
2012 StandoutNobel
A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
2003
Gaussian polarizable-ion tight binding
2016
Advanced Nanoarchitectures for Solar Photocatalytic Applications
2011 Standout
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019 Standout
Enhanced Separation Concept (ESC): Removing the Functional Subunit from the Electrode by Molecular Design
2019 StandoutNobel
A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method
2001
Singlet Fission
2010 Standout
Static dielectric response and Born effective charge of BN nanotubes fromab initiofinite electric field calculations
2007
What is Solvatochromism?
2010
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Polarizable continuum model study of solvent effects on electronic circular dichroism parameters
2004
Works of Anders Osted being referenced
A CC2 dielectric continuum model and a CC2 molecular mechanics model
2003
Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study
2001
The n → π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study
2004
Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method
2002
Linear response functions for coupled cluster/molecular mechanics including polarization interactions
2003
Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model
2004
Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution
2005
Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods
2004
Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method
2006
The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach
2001
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
2004
Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods
2004
Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods
2003
Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
2008
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
2002
Solvent effects on the n→π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study
2004
Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water
2003
Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids
2005
Uptake of Phenol on Aerosol Particles
2005
A coupled cluster study of the oriented circular dichroism of the → electronic transition in cyclopropanone and natural optical active related structures
2004
Polarizability of molecular clusters as calculated by a dipole interaction model
2002