Standout Papers
Citation Impact
Citing Papers
Formylglycine-generating enzyme binds substrate directly at a mononuclear Cu(I) center to initiate O 2 activation
2019 StandoutNobel
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
Synthesis of 3-aryl-4-methyl-1,2-benzenedisulfonimides, new chiral Brønsted acids. A combined experimental and theoretical study
2011
Electrostatic component of solvation: Comparison of SCRF continuum models
2003
Computational Evidence for the Enamine Mechanism of Intramolecular Aldol Reactions Catalyzed by Proline
2004
Elucidation of the Mechanism of the 1,6‐Cuprate Addition to Acceptor‐Substituted Enynes through 13C Kinetic Isotope Effects: Experimental and Theoretical Studies
2005
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
De novo design of luciferases using deep learning
2023 StandoutNatureNobel
Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane
2008 StandoutNobel
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
2004
Engineering an efficient and enantioselective enzyme for the Morita–Baylis–Hillman reaction
2021 StandoutNobel
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
2011
Mechanistic Investigation of the 2,5‐Diphenylpyrrolidine‐Catalyzed Enantioselective α‐Chlorination of Aldehydes
2005
Density functional theory for efficient ab initio molecular dynamics simulations in solution
2002
Structural and Electronic Snapshots during the Transition from a Cu(II) to Cu(I) Metal Center of a Lytic Polysaccharide Monooxygenase by X-ray Photoreduction
2014
Correct and incorrect nucleotide incorporation pathways in DNA polymerase β
2006
o-Benzenedisulfonimide and its chiral derivative as Brønsted acids catalysts for one-pot three-component Strecker reaction. Synthetic and mechanistic aspects
2012
Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
2009 StandoutNobel
Why nature really chose phosphate
2013 StandoutNobel
Photoconductance and inverse photoconductance in films of functionalized metal nanoparticles
2009 StandoutNatureNobel
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle
2013 StandoutNobel
Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 1. Implementation
2005
Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges
2008
Thermodynamic and Kinetic Control in Selective Ligand Transfer in Conjugate Addition of Mixed Organocuprate Me(X)CuLi
2005
Continuum solvation models: Dissecting the free energy of solvation
2003
Continuous surface charge polarizable continuum models of solvation. I. General formalism
2010 Standout
Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals: A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides
2002
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
End-On and Side-On Peroxo Derivatives of Non-Heme Iron Complexes with Pentadentate Ligands: Models for Putative Intermediates in Biological Iron/Dioxygen Chemistry
2003 StandoutNobel
The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water
2003
New formulation and implementation for volume polarization in dielectric continuum theory
2006
Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials
2015 Standout
Solvent Effects on the UV (n → π*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car−Parrinello and DFT/PCM Approach
2004
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 2. Application to Transphosphorylation Thio Effects in Solution
2005
Time-dependent density functional theory for molecules in liquid solutions
2001 Standout
Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles
2016 StandoutNobel
Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects
2017 Standout
Ultrafast solvation dynamics at binding and active sites of photolyases
2010 StandoutNobel
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Crystal structures of proline-derived enamines
2010 StandoutNobel
A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases
2009 StandoutNobel
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
2006 Standout
New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures
2004
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure
1999
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
An efficient algorithm for the density-functional theory treatment of dispersion interactions
2009
A Universal Approach to Solvation Modeling
2008
Development and Applications of Disulfonimides in Enantioselective Organocatalysis
2015 StandoutNobel
The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water
2003
Solvent effect on vertical electronic transitions by the polarizable continuum model
2000
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
2012
On the Energetics of ATP Hydrolysis in Solution
2009 StandoutNobel
Analytical second derivatives of the free energy in solution by polarizable continuum models
1998
Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
2011 StandoutNobel
Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model
2005
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Theoretical Studies of Stereoselectivities of Intramolecular Aldol Cyclizations Catalyzed by Amino Acids
2005
Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties
2000
Conformational Behavior and Magnetic Properties of a Nitroxide Amino Acid Derivative in Vacuo and in Aqueous Solution
2003
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution
2012
Time-dependent density functional theory study on intramolecular charge transfer and solvent effect of dimethylaminobenzophenone
2005
Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas
2009
Catalytic properties and acidity of 1,2-benzenedisulfonimide and some of its derivatives. An experimental and computational study
2013
Different models for the calculation of solvent effects on O17 nuclear magnetic shielding
2003
A Combined Theoretical and Experimental Approach to Determining Order Parameters of Solutes in Liquid Crystals from 13C NMR Data
2005
Energy correction to simulation of volume polarization in reaction field theory
2002
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters
2005
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
2007
Addressing Open Questions about Phosphate Hydrolysis Pathways by Careful Free Energy Mapping
2012 StandoutNobel
Dienamine Catalysis: Organocatalytic Asymmetric γ-Amination of α,β-Unsaturated Aldehydes
2006
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Geometry optimization of molecular structures in solution by the polarizable continuum model
1998 Standout
Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation
2008
Separation between Fast and Slow Polarizations in Continuum Solvation Models
2000
Confined acids catalyze asymmetric single aldolizations of acetaldehyde enolates
2018 StandoutScienceNobel
Catalytic Asymmetric Conjugate Addition and Allylic Alkylation with Grignard Reagents
2008 StandoutNobel
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
Brønsted Acidity in Metal–Organic Frameworks
2015 StandoutNobel
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
2006
A Combined Computational and Experimental Study of Polynuclear Ru−TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers
2004
Transesterification Thio Effects of Phosphate Diesters: Free Energy Barriers and Kinetic and Equilibrium Isotope Effects from Density-Functional Theory
2006
The Electronic Structure of the Flavin Cofactor in DNA Photolyase
2001
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car–Parrinello molecular dynamics and discrete-continuum approaches
2004
Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals
2004
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Standout
Cavity-induced enantioselectivity reversal in a chiral metal–organic framework Brønsted acid catalyst
2012
A TDDFT study of the ruthenium(II) polyazaaromatic complex [Ru(dppz)(phen)2]2+ in solution
2004
De Novo Computational Design of Retro-Aldol Enzymes
2008 StandoutScienceNobel
Electronic g-tensors of solvated molecules using the polarizable continuum model
2004
Outlying Charge, Stability, Efficiency, and Algorithmic Enhancements in the Quantum‐Mechanical Solvation Method, COSab‐GAMESS
2003
Protein Radicals in Enzyme Catalysis
1998 Standout
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
2007
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide
2006
Density Functional Study of the In-Line Mechanism of Methanolysis of Cyclic Phosphate and Thiophosphate Esters in Solution: Insight into Thio Effects in RNA Transesterification
2005
Computational Evidence for a Variable First Shell Coordination of the Cadmium(II) Ion in Aqueous Solution
2005
A theoretical investigation of valence and Rydberg electronic states of acrolein
2003
The Good, the Bad, and the Twisted Revisited: An Analysis of Ligand Geometry in Highly Resolved Protein–Ligand X-ray Structures
2021
Regulation Mechanism of Spin−Orbit Coupling in Charge-Transfer-Induced Luminescence of Imidazopyrazinone Derivatives
2007
Acidity of Strong Acids in Water and Dimethyl Sulfoxide
2016
Asymmetric Enamine Catalysis
2007 StandoutNobel
On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution
2008 StandoutNobel
Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway
2007
First‐principles molecular dynamics simulations in a continuum solvent
2003
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers
2005 Standout
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
Ab initio molecular dynamics with a continuum solvation model
2003
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study
2008
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
2010 StandoutNobel
Structure and Function of DNA Photolyase and Cryptochrome Blue-Light Photoreceptors
2003 StandoutNobel
Theoretical Characterization of Oxoanion, XOmn-, Solvation
2003
Works of Nadia Rega being referenced
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
2002
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
2003 Standout
Improving performance of polarizable continuum model for study of large molecules in solution
1999
Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
2008
Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution
1996
Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways
1998
Toward an effective and reliable representation of solvent effects in the study of biochemical systems
1999
Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from Theory and Experiment
2012
Integration of binding peptide selection and multifunctional particles as tool-box for capture of soluble proteins in serum
2014
Polarizable dielectric model of solvation with inclusion of charge penetration effects
2001
Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach
2004
Towards linear scaling in continuum solvent models.
1998
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
2002 Standout
Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach
2004
Interplay of Intrinsic and Environmental Effects on the Magnetic Properties of Free Radicals Issuing from H-Atom Addition to Cytosine
2001
Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values
1998
Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution
1997
Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases
2001
A plane wave implementation of the polarizable continuum model
2000
Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution
2008
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties
2006
Structures and Spectroscopic Characteristics of 5,6-Dihydro-6-thymyl and 5,6-Dihydro-5-thymyl Radicals by an Integrated Quantum Mechanical Approach Including Electronic, Vibrational, and Solvent Effects
1998
Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations
2011