Standout Papers
Citation Impact
Citing Papers
A CC2 dielectric continuum model and a CC2 molecular mechanics model
2003
Rapid and automated design of two-component protein nanomaterials using ProteinMPNN
2024 StandoutNobel
QM/MM Methods for Biomolecular Systems
2009 Standout
Multifunctional switching of a photo- and electro-chemiluminescent iridium–dithienylethene complex
2012
Modeling Biotransformation Reactions by Combined Quantum Mechanical / Molecular Mechanical Approaches: From Structure to Activity
2003
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
2009 Standout
Coarse-grained molecular models of water: a review
2012
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
2016 Standout
QM–MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians
2007
An Electrochemically and Thermally Switchable Donor–Acceptor [c2]Daisy Chain Rotaxane
2014 StandoutNobel
Systematic coarse-graining of molecular models by the Newton inversion method
2009
Self‐Assembly of Photochromic Diarylethenes with Amphiphilic Side Chains: Core‐Chain Ratio Dependence on Supramolecular Structures
2008
Cyclodextrin-Based Molecular Machines
2014
Flexible interlocked porous frameworks allow quantitative photoisomerization in a crystalline solid
2017 StandoutNobel
Photochromic Materials: More Than Meets The Eye
2012
A new method to locate saddle points for reactions in solution by using the free‐energy gradient method and the mean field approximation
2004
Electron Delocalization in a Rigid Cofacial Naphthalene‐1,8:4,5‐bis(dicarboximide) Dimer
2014 StandoutNobel
Visible‐Light‐Driven Photoisomerization and Increased Rotation Speed of a Molecular Motor Acting as a Ligand in a Ruthenium(II) Complex
2015 StandoutNobel
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers
2009
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Multi-addressable molecular switches based on photochromic diarylethenes bearing a rhodamine unit
2012
Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution
2008 StandoutNobel
A potential model for the study of ices and amorphous water: TIP4P/Ice
2005 Standout
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
Proton Transfer and Associated Molecular Rearrangements in the Photocycle of Photoactive Yellow Protein: Role of Water Molecular Migration on the Proton Transfer Reaction
2007
Computer Simulation of Liquids
2017 Standout
The geometry of periodic knots, polycatenanes and weaving from a chemical perspective: a library for reticular chemistry
2018 StandoutNobel
Energetics and Dynamics of Enzymatic Reactions
2001 StandoutNobel
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
Position and Orientation Control of a Photo- and Electrochromic Dithienylethene Using a Tripodal Anchor on Gold Surfaces
2015 StandoutNobel
A reappraisal of what we have learnt during three decades of computer simulations on water
2002
Cytoprotective metal-organic frameworks for anaerobic bacteria
2018 StandoutNobel
Bidirectional Photomodulation of Surface Tension in Langmuir Films
2016 StandoutNobel
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles
2002 StandoutNobel
Pore Chemistry of Metal–Organic Frameworks
2020 StandoutNobel
Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments
2003
A discrete solvent reaction field model for calculating molecular linear response properties in solution
2003
Cucurbituril-Based Molecular Recognition
2015 Standout
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
2015 Standout
Tetrathiafulvalene Hetero Radical Cation Dimerization in a Redox-Active [2]Catenane
2012 StandoutNobel
Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
2004
Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks
2024 StandoutNobel
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach
2004
Redox-Controlled Selective Docking in a [2]Catenane Host
2013 StandoutNobel
“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
2015 StandoutScience
A comparative study of two QM/MM methods testing the validity of the mean field approximation
2001
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
2002
Spatial correlation of dipole fluctuations in liquid water
2007
Solvent Dependence of Structure, Charge Distribution, and Absorption Spectrum in the Photochromic Merocyanine−Spiropyran Pair
2011
Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?
2003 StandoutNobel
Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model
2005
A general purpose model for the condensed phases of water: TIP4P/2005
2005 Standout
Generating Catalytic Sites in UiO-66 through Defect Engineering
2021
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
2010 Standout
Artificial Molecular Machines
2015 Standout
Maximally localized Wannier functions: Theory and applications
2012 Standout
Rotaxane-Based Molecular Muscles
2014 StandoutNobel
A discrete solvent reaction field model within density functional theory
2002
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Solvent effects by means of averaged solvent electrostatic potentials: Coupled method
2000
Formation of ring-in-ring complexes between crown ethers and rigid TVBox8+
2014 StandoutNobel
Mechanical Bonds and Topological Effects in Radical Dimer Stabilization
2014 StandoutNobel
Mechanically Interlocked Linkers inside Metal–Organic Frameworks: Effect of Ring Size on Rotational Dynamics
2015
Reversible Photochemical Control of Singlet Oxygen Generation Using Diarylethene Photochromic Switches
2014 StandoutNobel
Redox Switchable Daisy Chain Rotaxanes Driven by Radical–Radical Interactions
2014 StandoutNobel
Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
2014 Standout
Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics
2006
Quantum Mechanical Continuum Solvation Models
2005 Standout
Mechanically Stabilized Tetrathiafulvalene Radical Dimers
2011 StandoutNobel
From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
2005
A simple polarizable model of water based on classical Drude oscillators
2003
Anisotropic reticular chemistry
2020 StandoutNobel
A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution
2003
Decoding complex order in reticular frameworks
2023 StandoutScienceNobel
Mechanical Bond-Induced Radical Stabilization
2012 StandoutNobel
An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water
2001
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
2004 Standout
An Electrochemically and Thermally Switchable Donor–Acceptor [c2]Daisy Chain Rotaxane
2014 StandoutNobel
Unraveling the Photoswitching Mechanism in Donor–Acceptor Stenhouse Adducts
2016 StandoutNobel
Theoretical Calculation of the Stark Component of the Solute−Solvent Interaction Energy. Validity of the Mean Field Approximation in the Study of Liquids and Solutions
2002
Radically Enhanced Molecular Switches
2012 StandoutNobel
A Semiconducting Organic Radical Cationic Host–Guest Complex
2012 StandoutNobel
Works of Yaoquan Tu being referenced
Modulation of iridium(iii) phosphorescence via photochromic ligands: a density functional theory study
2010
A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF–COOH
2008
Efficientab initiotight-binding-like method for electronic structure calculations
2006
Combined Hartree–Fock quantum mechanical and molecular mechanical molecular dynamics simulations of water at ambient and supercritical conditions
2000
Duet of Acetate and Water at the Defects of Metal–Organic Frameworks
2019
Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profile Approach
2010 StandoutNobel
The electronic properties of water molecules in water clusters and liquid water
2000
Organelle-Specific Triggered Release of Immunostimulatory Oligonucleotides from Intrinsically Coordinated DNA–Metal–Organic Frameworks with Soluble Exoskeleton
2017
On the effect of Lennard-Jones parameters on the quantum mechanical and molecular mechanical coupling in a hybrid molecular dynamics simulation of liquid water
1999
Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale
2009
Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol
2005