Citation Impact
Citing Papers
An electronic effect on protein structure
2003
Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples
2009
Proton-transport mechanisms in cytochrome c oxidase revealed by studies of kinetic isotope effects
2011 StandoutNobel
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
Crystal structure of the collagen triple helix model [(Pro‐Pro‐Gly) 10 ] 3
2002
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
Multiscale modeling of biological functions
2011 StandoutNobel
Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane
2008 StandoutNobel
The Crystal Structure of the Collagen-like Polypeptide (Glycyl-4(R)-hydroxyprolyl-4(R)-hydroxyprolyl)9 at 1.55 Å Resolution Shows Up-puckering of the Proline Ring in the Xaa Position
2005
Solution-processed, high-performance light-emitting diodes based on quantum dots
2014 StandoutNature
Electron Nuclear Double Resonance Differentiates Complementary Roles for Active Site Histidines in (6-4) Photolyase
2006
Hydroxylation-induced Stabilization of the Collagen Triple Helix
2004
Enantioselective Enzymes by Computational Design and In Silico Screening
2015 StandoutNobel
4‐Chloroprolines: Synthesis, conformational analysis, and effect on the collagen triple helix
2007
Dynamics and mechanism of repair of ultraviolet-induced (6–4) photoproduct by photolyase
2010 StandoutNatureNobel
A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen‐like peptides
2005
The Crystal Structure of a Collagen-like Polypeptide with 3(S)-Hydroxyproline Residues in the Xaa Position Forms a Standard 7/2 Collagen Triple Helix
2006
Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules
2010
Effect of metal ions on radical type and proton‐coupled electron transfer channel: σ‐Radical vs π‐radical and σ‐channel vs π‐channel in the imide units
2009
Origin of the stability conferred upon collagen by fluorination
2009
Hydroxylation-induced Stabilization of the Collagen Triple Helix
2003
Conformational Properties of 4‐Mercaptoproline and Related Derivatives
2008
Stereochemical Communication within a Chiral Ion Pair Catalyst
2015 StandoutNobel
Cotranslational Incorporation of a Structurally Diverse Series of Proline Analogues in an Escherichia coli Expression System
2004
A (4R)‐ or a (4S)‐Fluoroproline Residue in Position Xaa of the (Xaa‐Yaa‐Gly) Collagen Repeat Severely Affects Triple‐Helix Formation
2003
Screened hybrid density functionals for solid-state chemistry and physics
2008
Reaction Mechanism of Soluble Epoxide Hydrolase: Insights from Molecular Dynamics Simulations
2002
Glucose-Based Fluorescent Low-Molecular Mass Compounds: Creation of Simple and Versatile Supramolecular Gelators
2009
3d Transition Metals for C–H Activation
2018 Standout
Anthraquinone-Based Intramolecular Charge-Transfer Compounds: Computational Molecular Design, Thermally Activated Delayed Fluorescence, and Highly Efficient Red Electroluminescence
2014
Using Time‐Dependent Density Functional Theory to Probe the Nature of Donor–Acceptor Stenhouse Adduct Photochromes
2016
Nature of the excited states in large photochromic dimers: A TD-DFT examination
2011
Elucidating the Origin of Enhanced Phosphorescence Emission in the Solid State (EPESS) in Cyclometallated Iridium Complexes
2014
Synthesis of Light-Emitting Conjugated Polymers for Applications in Electroluminescent Devices
2009 Standout
Halogen Bonds between 2,2,6,6-Tetramethylpiperidine-N-oxyl Radical and CxHyFzI Species: DFT Calculations of Physicochemical Properties and Comparison with Hydrogen Bonded Adducts
2007
Noncovalent paramagnetic complexes: detection of halogen bonding in solution by ESR spectroscopy
2006
Mapping protein electron transfer pathways with QM/MM methods
2008
Time-dependent density functional theory for molecules in liquid solutions
2001 Standout
Elongation method with cutoff technique for linear SCF scaling
2005
Ultrafast solvation dynamics at binding and active sites of photolyases
2010 StandoutNobel
Doubly Closing or Not? Theoretical Analysis for Coupled Photochromes
2010
Supramolecular Chirality in Self-Assembled Systems
2015 Standout
Shape of 4(S)- and 4(R)-Hydroxyproline in Gas Phase
2005
Photochromic molecular wires: Insights from theory
2010
Excited-state dynamics of mononucleotides and DNA strands in a deep eutectic solvent
2017
Ultrafast repair of irradiated DNA: Nonadiabatic ab initio simulations of the guanine-cytosine photocycle
2007
Challenges for Density Functional Theory
2011 Standout
Degradable Controlled-Release Polymers and Polymeric Nanoparticles: Mechanisms of Controlling Drug Release
2016 Standout
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
Next Generation of Fluorine-Containing Pharmaceuticals, Compounds Currently in Phase II–III Clinical Trials of Major Pharmaceutical Companies: New Structural Trends and Therapeutic Areas
2016 Standout
Multi-State Regulation of the Dihydrogen Phosphate Binding Affinity to a Light- and Heat-Responsive Bis-Urea Receptor
2014 StandoutNobel
Fluorescence Lifetime Measurements and Biological Imaging
2010 Standout
Tuning Fluorescence Lifetimes through Changes in Herzberg−Teller Activities: The Case of Triphenylene and Its Hexamethoxy-Substituted Derivative
2009
Computational Modeling and Simulation of CO2Capture by Aqueous Amines
2017
Electrophilicity Index
2006 Standout
Precise Modulation of CO2 Sorption in Ti8Ce2–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility
2024 StandoutNobel
Mixed Monolayers of Spiropyrans Maximize Tunneling Conductance Switching by Photoisomerization at the Molecule–Electrode Interface in EGaIn Junctions
2016 StandoutNobel
Aggregation induced blue-shifted emission – the molecular picture from a QM/MM study
2014
Quantum experiments and graphs II: Quantum interference, computation, and state generation
2019 StandoutNobel
ESEEM Studies of Peptide Nitrogen Hyperfine Coupling in Tyrosyl Radicals and Model Peptides
2007
Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization
2008 Science
Ghost transmission: How large basis sets can make electron transport calculations worse
2010
Chemically Optimizing Operational Efficiency of Molecular Rotary Motors
2014 StandoutNobel
Ultrafast UV photon echo peak shift and fluorescence up conversion studies of non-polar solvation dynamics
2008
Collagen Structure and Stability
2009 Standout
Characterization of Redox States of Ru(OH2)(Q)(tpy)2+ (Q = 3,5-di-tert-butyl-1,2-benzoquinone, tpy = 2,2′:6′,2″-terpyridine) and Related Species through Experimental and Theoretical Studies
2009
Optical Bandgaps of π‐Conjugated Organic Materials at the Polymer Limit: Experiment and Theory
2007
Sustainable Conversion of Carbon Dioxide: An Integrated Review of Catalysis and Life Cycle Assessment
2017 Standout
Direct observation of kinetic traps associated with structural transformations leading to multiple pathways of S-layer assembly
2012 StandoutNobel
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation
2014 StandoutNobel
Discovery of aminoacyl-tRNA synthetase activity through cell-surface display of noncanonical amino acids
2006 StandoutNobel
Imaging bacterial peptidoglycan with near-infrared fluorogenic azide probes
2014 StandoutNobel
Boson sampling for molecular vibronic spectra
2015
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Solvent effect on indocyanine dyes: A computational approach
2006
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Cis−Trans Isomerization of Organic Molecules and Biomolecules: Implications and Applications
2003
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
2002 Standout
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Ultrafast Bidirectional Photoswitching of a Spiropyran
2010
Nitroxyl Radical Plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer
2009
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
Synthesis and Structural and Photoswitchable Properties of Novel Chiral Host Molecules: Axis Chiral 2,2‘-Dihydroxy-1,1‘-binaphthyl-Appended stiff-Stilbene1
2007
Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
2011
TD-DFT benchmarks: A review
2013
Computational Study on the Working Mechanism of a Stilbene Light-Driven Molecular Rotary Motor: Sloped Minimal Energy Path and Unidirectional Nonadiabatic Photoisomerization
2012
Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level
2013
First-Principles Calculation of pKaValues for Organic Acids in Nonaqueous Solution
2009
A covalent attraction between two molecular cation TTF·+
2009
Electron Tunneling Pathways and Role of Adenine in Repair of Cyclobutane Pyrimidine Dimer by DNA Photolyase
2012 StandoutNobel
Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions
2016 Standout
Coupling Coherence Distinguishes Structure Sensitivity in Protein Electron Transfer
2007 Science
Chiral Phosphoric Acid Catalyzed Conversion of Epoxides into Thiiranes: Mechanism, Stereochemical Model, and New Catalyst Design
2021 StandoutNobel
Dynamic Inversion of Stereoselective Phosphate Binding to a Bisurea Receptor Controlled by Light and Heat
2015 StandoutNobel
The Halogen Bond
2016 Standout
Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities
2008
A Fluorogenic Probe for the Catalyst-Free Detection of Azide-Tagged Molecules
2012
Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators
2014 Standout
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
Mechanically Stabilized Tetrathiafulvalene Radical Dimers
2011 StandoutNobel
Applications of Fluorine in Medicinal Chemistry
2015 Standout
Stapled β-Hairpins Featuring 4-Mercaptoproline
2021 StandoutNobel
Unraveling the Photoswitching Mechanism in Donor–Acceptor Stenhouse Adducts
2016 StandoutNobel
Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal
2015
A new localization scheme for the elongation method
2004
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
Proton-Coupled Electron Transfer
2012 Standout
Works of Roberto Improta being referenced
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (vol 126, pg 084509, 2007)
2007
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
2002
Quantum mechanical study of the conformational behavior of proline and 4R‐hydroxyproline dipeptide analogues in vacuum and in aqueous solution
2001
A Parameter‐Free Quantum‐Mechanical Approach for Calculating Electron‐Transfer Rates for Large Systems in Solution
2006
UV‐Light‐Induced Hydrogen Transfer in Guanosine–Guanosine Aggregates
2013
Contribution of dipole–dipole interactions to the stability of the collagen triple helix
2008
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153
2006
Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
2011
Multi‐Pathway Excited State Relaxation of Adenine Oligomers in Aqueous Solution: A Joint Theoretical and Experimental Study
2013
A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
2013
Solvent Effects on the Steady‐state Absorption and Fluorescence Spectra of Uracil, Thymine and 5‐Fluorouracil†
2007
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 excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution
2008
Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case
2009
Conformational and Spectroscopic Analysis of the Tyrosyl Radical Dipeptide Analogue in the Gas Phase and in Aqueous Solution by a Density Functional/Continuum Solvent Model
2002
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
2007
Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
2013
Time dependent DFT investigation on the two lowest 1Bu states of the trans isomer of stilbene and stiff-stilbenes
2004
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
2007
Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 1. A Quantum Mechanical Study of Proline, Hydroxyproline, and Fluoroproline Dipeptide Analogues in Aqueous Solution
2001
Structure and Conformational Behavior of Biopolymers by Density Functional Calculations Employing Periodic Boundary Conditions. I. The Case of Polyglycine, Polyalanine, and Poly-α-aminoisobutyric Acid in Vacuo
2001
Quantum mechanical prediction of the magnetic titration curve of a nitroxide `spin probe'
2001
The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions
2001
Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
2003
Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations
2012
Conformational Behavior and Magnetic Properties of a Nitroxide Amino Acid Derivative in Vacuo and in Aqueous Solution
2003
Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases
2016
Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 2. A Quantum Mechanical/Molecular Mechanical Study of (Proline-Proline-Glycine)n Polypeptides
2002
Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach
2004
Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O
2008
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution
2004
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
2006
UV-Induced Proton Transfer between DNA Strands
2015
Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals
2004
Absorption and Fluorescence Spectra of Uracil in the Gas Phase and in Aqueous Solution: A TD-DFT Quantum Mechanical Study
2004
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
2007
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
2007
Excited-State Behavior of trans and cis Isomers of Stilbene and Stiff Stilbene: A TD-DFT Study
2005
Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution
2008
Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile
2006
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water
2006
Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches
2015
Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide
2014
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
Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives
2005
Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics
2006