Citation Impact
Citing Papers
Mitigating risk in academic preclinical drug discovery
2015
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
GROMACS: Fast, flexible, and free
2005 Standout
Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems
2014
Atomic packing and short-to-medium-range order in metallic glasses
2006 StandoutNature
Kasha or state selective behavior in the photochemistry of ortho-nitrobenzaldehyde?
2012
Femtosecond spectroscopy on the photochemistry of ortho-nitrotoluene
2010
In Silico Target Prediction for Small Molecules
2018
Folding of a model three-helix bundle protein: a thermodynamic and kinetic analysis 1 1Edited by A. R. Fersht
1999 StandoutNobel
Construction of a Highly Distorted Benzene Ring in a Double Helicene
2014
The Amber biomolecular simulation programs
2005 Standout
Recent advances in computational actinoid chemistry
2012
Scalable molecular dynamics with NAMD
2005 Standout
Photolysis of ortho-nitrobenzylic derivatives: the importance of the leaving group
2012
Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA
1991 StandoutNobel
Uniquantal Release through a Dynamic Fusion Pore Is a Candidate Mechanism of Hair Cell Exocytosis
2014 StandoutNobel
Impact of vibrational excitation on the kinetics of a nascent ketene
2009
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Orthogonal photoswitching in a multifunctional molecular system
2016 StandoutNobel
Protein–Protein Docking with Simultaneous Optimization of Rigid-body Displacement and Side-chain Conformations
2003 StandoutNobel
A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes
2011
Torsion angle dynamics for NMR structure calculation with the new program Dyana
1997 StandoutNobel
Is the Hoveyda–Grubbs Complex a Vinylogous Fischer‐Type Carbene? Aromaticity‐Controlled Activity of Ruthenium Metathesis Catalysts
2008
The surface constraint all atom model provides size independent results in calculations of hydration free energies
1998 StandoutNobel
A Nitro‐Modified Luminescent Hydrogen‐Bonded Organic Framework for Non‐Contact and High‐Contrast Sensing of Aromatic Amines
2023 StandoutNobel
Photoremovable Protecting Groups in Chemistry and Biology: Reaction Mechanisms and Efficacy
2012 Standout
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Computer Simulation of Liquids
2017 Standout
Femtosecond reaction dynamics in the gas-to-liquid transition region: Observation of a three-phase density dependence
1996 StandoutNobel
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
2000 Standout
Gas-Phase Fragmentation of Deprotonated p-Hydroxyphenacyl Derivatives
2011
Tailored Porous Materials
1999 StandoutNobel
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
The Hitchhiker’s Guide to Flow Chemistry
2017 Standout
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
Ketenes and Other Cumulenes as Reactive Intermediates
2013
Wavelength-selective cleavage of photoprotecting groups: strategies and applications in dynamic systems
2015 StandoutNobel
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
New advances in nanographene chemistry
2015 Standout
Reversible multiple time scale molecular dynamics
1992 Standout
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
2000 Standout
Constant pressure molecular dynamics simulation: The Langevin piston method
1995 Standout
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
How Hydrophobic Buckminsterfullerene Affects Surrounding Water Structure
2008 StandoutNobel
Detailed Hydration Maps of Benzene and Cyclohexane Reveal Distinct Water Structures
2004 StandoutNobel
Constant pressure molecular dynamics algorithms
1994 Standout
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
1997 Standout
Hydrogen-bond kinetics in liquid water
1996 StandoutNature
Canonical sampling through velocity rescaling
2007 Standout
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Ruthenium-Based Heterocyclic Carbene-Coordinated Olefin Metathesis Catalysts
2009 StandoutNobel
A reactive potential for hydrocarbons with intermolecular interactions
2000 Standout
The SIESTA method forab initioorder-Nmaterials simulation
2002 Standout
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials
2019
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
Photopharmacology: Beyond Proof of Principle
2014 StandoutNobel
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
1997 StandoutNobel
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
1998 Standout
Simulating the Effect of DNA Polymerase Mutations on Transition-State Energetics and Fidelity: Evaluating Amino Acid Group Contribution and Allosteric Coupling for Ionized Residues in Human Pol β
2006 StandoutNobel
A smooth particle mesh Ewald method
1995 Standout
Works of Ferran Feixas being referenced
Exploring the role of receptor flexibility in structure-based drug discovery
2013
Ultrafast irreversible phototautomerization of o-nitrobenzaldehyde
2011
A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde
2011
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
2011
On the performance of some aromaticity indices: A critical assessment using a test set
2008
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
2010
Quantifying aromaticity with electron delocalisation measures
2015
Electronic States of o-Nitrobenzaldehyde: A Combined Experimental and Theoretical Study
2008
Bonding Analysis of the [C2O4]2+ Intermediate Formed in the Reaction of CO22+ with Neutral CO2
2010
Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity
2007
Undecaprenyl Diphosphate Synthase Inhibitors: Antibacterial Drug Leads
2014
Accelerated molecular dynamics simulations of protein folding
2015
A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity
2010