Standout Papers
- Long range stereoelectronic effects and the W arrangement, an ab initio study of β-haloanions. (1980)
- Stereochemistry of reaction paths at carbonyl centres (1974)
- An ab initio study of stereoelectronic effects in Zn(OH)42− and Zn(OH)2 model complexes (1980)
- Stereoelectronic Properties of Tetrahedral Species Derived from Carbonyl Groups. Ab initio study of aminodihydroxymethane, CH(OH)2NH2, a model tetrahedral intermediate in amide hydrolysis (1978)
- The electronic structure of bicyclo [2.1.1] hexane (1973)
- Macrocyclic receptor chemistry: Experimental and theoretical studies on molecular recognition (1983)
- The electronic structure of bicyclo [1.1.1] pentane systems (1972)
- Stereoelectronic Properties of Tetrahedral Species derived from Carbonyl Groups. Ab initio study of the hydroxymethanes (1974)
- Stereoelectronic Properties, Stereospecificity and Stabilization of α‐Seleno Carbanions. An ab initio Study (1977)
- Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study (1971)
- The electronic structure of bicyclo [2.2.1] heptane and of bicyclo [2.2.2] octane (1974)
- Stereoelectronic properties and reactivity of the tetrahedral intermediate in amide hydrolysis. Nonempirical study of aminodihydroxymethane and relation to enzyme catalysis (1974)
Citation Impact
Citing Papers
Novel Chromophores and Buried Charges Control Color in mFruits ,
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Analysis of interactions between 1-butyl-3-methylimidazolium cation and halide anions (Cl − , Br − and I − ) by ab initio calculations: anion size effects on preferential locations of anions
2008
The Concept of Strain in Organic Chemistry
1986
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids
2013
Structural Studies of Crystalline Enamines
1978
Ionic liquid/water mixtures: from hostility to conciliation
2012
Modelling room temperature ionic liquids
2008
Reticular synthesis and the design of new materials
2003 StandoutNatureNobel
Combinatorial and computational challenges for biocatalyst design
2001 StandoutNatureNobel
A molecular dynamics study of chloride binding by the cryptand SC24
1988
Taking advantage of luminescent lanthanide ions
2005 Standout
Towards large-scale, fully ab initio calculations of ionic liquids
2011
Depolarization of water in protic ionic liquids
2011
Interfaces of ionic liquids and transition metal surfaces—adsorption, growth, and thermal reactions of ultrathin [C1C1Im][Tf2N] films on metallic and oxidised Ni(111) surfaces
2012
Interfacial Layering of a Room‐Temperature Ionic Liquid Thin Film on Mica: A Computational Investigation
2012
States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration
2010
What recent ribosome structures have revealed about the mechanism of translation
2009 StandoutNatureNobel
Characterising the Electronic Structure of Ionic Liquids: An Examination of the 1‐Butyl‐3‐Methylimidazolium Chloride Ion Pair
2006
Nonlinear vibrational spectroscopic studies on water/ionic liquid([Cnmim]TFSA: n = 4, 8) interfaces
2011
Hydrogen Bonds: A Structural Insight into Ionic Liquids
2012
The importance of timescale for hydrogen bonding in imidazolium chloride ionic liquids
2014
Room temperature ionic liquids containing low water concentrations—a molecular dynamics study
2008
On the Nature of Interactions between Ionic Liquids and Small Amino‐Acid‐Based Biomolecules
2013
Mass Distribution and Diffusion of [1‐Butyl‐3‐methylimidazolium][Y] Ionic Liquids Adsorbed on the Graphite Surface at 300–800 K
2010
Theoretical investigations of ferrocene/ferrocenium solvation in imidazolium-based room-temperature ionic liquids
2012
The Electrode/Ionic Liquid Interface: Electric Double Layer and Metal Electrodeposition
2010
Molecular dynamics simulation of the interfacial structure of [Cnmim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length
2011
Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies
2007
The Role of 23S Ribosomal RNA Residue A2451 in Peptide Bond Synthesis Revealed by Atomic Mutagenesis
2008
Stability and stabilization of globular proteins in solution
2000
Direct observation of layered structures at ionic liquid/solid interfaces by using frequency-modulation atomic force microscopy
2010 Nobel
An induced-fit mechanism to promote peptide bond formation and exclude hydrolysis of peptidyl-tRNA
2005 StandoutNatureNobel
Halometallate ionic liquids – revisited
2013
Accurate prediction of the stability and activity effects of site-directed mutagenesis on a protein core
1991 StandoutNatureNobel
How ion properties determine the stability of a lipase enzyme in ionic liquids: A molecular dynamics study
2011
Separating water isotopologues using diffusion-regulatory porous materials
2022 StandoutNatureNobel
Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
2012
Computational studies of room temperature ionic liquid–water mixtures
2011
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
A Reversible, Unidirectional Molecular Rotary Motor Driven by Chemical Energy
2005 StandoutScienceNobel
Chemical Topology: Complex Molecular Knots, Links, and Entanglements
2011 StandoutNobel
Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2 Mixture
2007
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
1996 Standout
Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations
2010
Ionic liquids and catalysis: Recent progress from knowledge to applications
2009
Hydroformylation in Room Temperature Ionic Liquids (RTILs): Catalyst and Process Developments
2008
Liquid-Phase Structure of Dialkylimidazolium Ionic Liquids from Computer Simulations
2008
A classical density functional theory for interfacial layering of ionic liquids
2011
New mechanistic studies on the proline-catalyzed aldol reaction
2004 StandoutNobel
Metal Vinylidenes in Catalysis
1998
Structure and Nanostructure in Ionic Liquids
2015 Standout
Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
2011 Standout
Unexpected Roles of Guest Polarizability and Maximum Hardness, and of Host Solvation in Supramolecular Inclusion Complexes: A Dual Theoretical and Experimental Study
1996
Protein Structure Determination in Solution by Nuclear Magnetic Resonance Spectroscopy
1989 StandoutScienceNobel
Synthetic receptors for anion complexation
1996
A General Model for Selectivity in Olefin Cross Metathesis
2003 StandoutNobel
Computational design of a homotrimeric metalloprotein with a trisbipyridyl core
2016 StandoutNobel
Hydrogen Bonds in Ionic Liquids Revisited: 35/37Cl NMR Studies of Deuterium Isotope Effects in 1-n-Butyl-3-Methylimidazolium Chloride
2007
Synthesis and characterization of a functionalized chiral biaryl capable of exhibiting unidirectional bond rotation
2004
A fast and Space-efficient boundary element method for computing electrostatic and hydration effects in large molecules
1996
Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level
2011
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
Cooperativity in ionic liquids
2006
Studies on Imidazolium-Based Ionic Liquids Having a Large Anion Confined in a Nanoporous Silica Gel Matrix
2011
Mechanism and Activity of Ruthenium Olefin Metathesis Catalysts
2001 StandoutNobel
Supramolecular Chemistry: Receptors, Catalysts, and Carriers
1985 StandoutScienceNobel
Free energy from simulations
1991
Lanthanides and Actinides in Ionic Liquids
2007
Effect of Room-Temperature Ionic Liquids on CO2 Separation by a Cu-BTC Metal–Organic Framework
2013
Calixarenes, Macrocycles with (Almost) Unlimited Possibilities
1995 Standout
Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane
2010 StandoutNobel
Local Depolarization in Hydrophobic and Hydrophilic Ionic Liquids/Water Mixtures: Car–Parrinello and Classical Molecular Dynamics Simulation
2013
Ionic Liquids-Based Extraction: A Promising Strategy for the Advanced Nuclear Fuel Cycle
2011
Structural basis of the activation and action of trypsin
1978 StandoutNobel
Ground State Conformations and Entropic and Enthalpic Factors in the Efficiency of Intramolecular and Enzymatic Reactions. 1. Cyclic Anhydride Formation by Substituted Glutarates, Succinate, and 3,6-Endoxo-Δ4-tetrahydrophthalate Monophenyl Esters
1996
Processing of metals and metal oxides using ionic liquids
2011
Synthesis of Functionalized Olefins by Cross and Ring-Closing Metatheses
2000 StandoutNobel
Crystal structures of proline-derived enamines
2010 StandoutNobel
Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture
2008
Ion-water interaction potentials derived from free energy perturbation simulations
1990
Dynamics in Organic Ionic Liquids in Distinct Regions Using Charged and Uncharged Orientational Relaxation Probes
2010
Layering of [BMIM]+-based ionic liquids at a charged sapphire interface
2009
Mutual Solubilities of Water and the [Cnmim][Tf2N] Hydrophobic Ionic Liquids
2008
The First Enantiomerically Pure Helical Noncovalent Tripod for Assembling Nine-Coordinate Lanthanide(III) Podates
2004
Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations
2011
Use of Molecular Dynamics in the Design and Structure Determination of a Photoinducible β-Hairpin
2005
A Metallacage Encapsulating Chloride as a Probe for a Solvation Scale in Ionic Liquids
2006
Pronounced ionic liquid effect in the synthesis of biologically active isatin-3-oxime derivatives under acid catalysis
2008
A Luminescent Anion Sensor Based on a Europium Hybrid Complex
2001
Ion structure controls ionic liquid near-surface and interfacial nanostructure
2014
The theory and practice of distance geometry
1983
Conceptual Density Functional Theory
2003 Standout
A Theoretical Investigation of the Interactions between Water Molecules and Ionic Liquids
2006
Structures of Neat and Hydrated 1-Octanol from Computer Simulations
2002
Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
2010
Free energy calculations: a breakthrough for modeling organic chemistry in solution
1989
Well-Defined Ruthenium Olefin Metathesis Catalysts: Mechanism and Activity
1997 StandoutNobel
Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]
2007
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
2009
Water in Ionic Liquids at Electrified Interfaces: The Anatomy of Electrosorption
2014
Structures of high coordination complexes
1977
The Cation−π Interaction
1997 Standout
Carbon capture and conversion using metal–organic frameworks and MOF-based materials
2019 StandoutNobel
Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids
2012
Reactivity Indices in Density Functional Theory: A New Evaluation of the Condensed Fukui Function by Numerical Integration
1998
Reversible tuning of the hydrophobic–hydrophilic transition of hydrophobic ionic liquids by means of an electric field
2011
Light-triggered β-hairpin folding and unfolding
2007
Heterogeneous dynamics of ionic liquids in confined films with varied film thickness
2014
Improved recognition of native-like protein structures using a family of designed sequences
2002 StandoutNobel
Intense near-infrared luminescence of anhydrous lanthanide(III) iodides in an imidazolium ionic liquid
2004
Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
2014
Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods
2006
A clogged gutter mechanism for protease inhibitors
2002
Big and little Meccano
2008 StandoutNobel
Enzymatic construction of highly strained carbocycles
2018 StandoutScienceNobel
Atomic-level accuracy in simulations of large protein crystals.
1994
Local softness and chemical reactivity in the molecules CO, SCN− and H2CO
1988
The challenge of cyclic and acyclic schiff bases and related derivatives
2004
Interplay of Phase Separation, Tail Aggregation, and Micelle Formation in the Nanostructured Organization of Hydrated Imidazolium Ionic Liquid
2014
Simulations of Ionic Liquids, Solutions, and Surfaces
2007
Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors
1999
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer
2014
Structure and Dynamics of 1-Butyl-3-methylimidazolium Hexafluorophosphate Phases on Silica and Laponite Clay: From Liquid to Solid Behavior
2012
A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids
2004
Sum Frequency Generation Spectroscopy of Imidazolium-Based Ionic Liquids with Cyano-Functionalized Anions at the Solid Salt–Liquid Interface
2013
Artificial Organic Host Molecules for Anions
1997 Standout
Tuning the Emission Color of Europium-Containing Ionic Liquid-Crystalline Phases
2004
Anion pairs in room temperature ionic liquids predicted by molecular dynamics simulation, verified by spectroscopic characterization
2013
Atomistic Insight into Orthoborate-Based Ionic Liquids: Force Field Development and Evaluation
2014
Nanometric ionic-liquid films on silica: a joint experimental and computational study
2009
Supramolecular chemistry ? Scope and perspectives: Molecules ? Supermolecules ? Molecular devices
1988 Nobel
Ionic liquids as solvents for near-infrared emitting lanthanide complexes
2004
Gaussian fluctuation formula for electrostatic free-energy changes in solution
1991
Surface science goes liquid !
2010
Mechanistic aspects of catalytic hydrogenation of ketones by rhodium(I)-peralkyldiphosphine complexes
1985
Intrinsic Barriers for Proton Transfer Reactions Involving Electronegative Atoms, and the Water Mediated Proton Switch: An Analysis in Terms of Marcus Theory
1996
Effects of Pore Size and Pore Loading on the Properties of Ionic Liquids Confined Inside Nanoporous CMK-3 Carbon Materials
2011
Docking in Metal-Organic Frameworks
2009 StandoutScienceNobel
Theoretical Organometallic Chemistry
1981 StandoutScienceNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Self-Organization of a Hydrophilic Short-Chain Ionic Liquid Confined within a Hydrophobic Nanopore
2014
A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy
2013
Self-Assembly of Heterobimetallic d−f Hybrid Complexes: Sensitization of Lanthanide Luminescence by d-Block Metal-to-Ligand Charge-Transfer Excited States
2004
Ionic liquid based electrolytes for sodium-ion batteries: Na+ solvation and ionic conductivity
2013
Molecular Dynamics Simulations of Nitrate Complexes with Polyammonium Macrocycles: Insight on Phosphoryl Transfer Catalysis
1996
Structure and Dynamics of N-Methyl-N-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide Ionic Liquid from Molecular Dynamics Simulations
2006
Dynamics and structure of room temperature ionic liquids
2014
Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution
1998 StandoutNobel
p-Dimethylaminobenzamide as an ICT dual fluorescent neutral receptor for anions under proton coupled electron transfer sensing mechanism
2002
Ionic Liquids: Just Molten Salts After All?
2009
Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase
2003 StandoutNobel
Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex
1987 Science
Nanoscale Ru(0) Particles: Arene Hydrogenation Catalysts in Imidazolium Ionic Liquids
2008
Lanthanide-Containing Molecular and Supramolecular Polymetallic Functional Assemblies
2002
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
Liquid/Solid Interface of Ultrathin Ionic Liquid Films: [C1C1Im][Tf2N] and [C8C1Im][Tf2N] on Au(111)
2011
Free Energy Calculations by Computer Simulation
1987 Science
Structural characteristics of alkylimidazolium-based salts containing fluoroanions
2006
Understanding ionic liquids from theoretical methods
2013
Quantum Mechanical Continuum Solvation Models
2005 Standout
Proton-Coupled Electron Transfer
2007
Well-Ordered Structure at Ionic Liquid/Rutile (110) Interface
2007
Quinoline‐Containing Calixarene Fluoroionophores: A Combined NMR, Photophysical and Modeling Study
2003
Conformational flexibility in protein molecules
1979 StandoutNatureNobel
Ruthenium-Catalyzed Cycloaddition of Alkynes and Organic Azides
2005 StandoutNobel
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?
2007
A molecular shuttle
1991 StandoutNobel
On the Structure and Dynamics of Ionic Liquids
2004
Structure and Solvation in Ionic Liquids
2007
Asymmetric Enamine Catalysis
2007 StandoutNobel
A theoretical study of hydrolysis by phospholipase A2: the catalytic role of the active site and substrate specificity
1990
A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethers
1986
The coordination chemistry of actinides in ionic liquids: A review of experiment and simulation
2005
Liquid Structure and the Ion-Ion Interactions of Ethylammonium Nitrate Ionic Liquid Studied by Large Angle X-Ray Scattering and Molecular Dynamics Simulations
2008
On the Influence of Pore Size and Pore Loading on Structural and Dynamical Heterogeneities of an Ionic Liquid Confined in a Slit Nanopore
2012
Simulating Chemical Reactions in Ionic Liquids Using QM/MM Methodology
2014
Heterogeneity in the Dynamics of the Ionic Liquid [BMIM+][PF6–] Confined in a Slit Nanopore
2011
Multiscale Coarse-Graining of Ionic Liquids
2005
The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions
2007
The Metal−Ligand Bifunctional Catalysis: A Theoretical Study on the Ruthenium(II)-Catalyzed Hydrogen Transfer between Alcohols and Carbonyl Compounds
2000 StandoutNobel
Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds
1998
How Ionic Are Room-Temperature Ionic Liquids? An Indicator of the Physicochemical Properties
2006
Supramolecular Chemistry—Scope and Perspectives Molecules, Supermolecules, and Molecular Devices (Nobel Lecture)
1988 Standout
Supramolekulare Chemie – Moleküle, Übermoleküle und molekulare Funktionseinheiten (Nobel-Vortrag)
1988 Nobel
Proton-Coupled Electron Transfer
2012 Standout
Synthesis and Applications of RuCl2(CHR‘)(PR3)2: The Influence of the Alkylidene Moiety on Metathesis Activity
1996 StandoutNobel
Double-Layer Formation of [Bmim][PF6] Ionic Liquid Triggered by Surface Negative Charge
2010
DFT Study of 1,3-Dimethylimidazolium Tetrafluoroborate on Al and Cu(111) Surfaces
2011
Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations
2009
Bipyridine: The Most Widely Used Ligand. A Review of Molecules Comprising at Least Two 2,2‘-Bipyridine Units
2000
Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol
2014
Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces
2014
Fluorogenic and Chromogenic Chemosensors and Reagents for Anions
2003 Standout
Monte Carlo Simulations of Gas Solubility in the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate
2005
A smooth particle mesh Ewald method
1995 Standout
Ion Association in [bmim][PF6]/Naphthalene Mixtures: An Experimental and Computational Study
2008
Works of Georges Wipff being referenced
Halide Anion Recognition in Water by an Hexaprotonated Octaaza-Cryptand: A Molecular Dynamics Investigation
2000
Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method
2002
Solvation of fluoro and mixed fluoro/chloro complexes of EuIII in the [BMI][PF6] room temperature ionic liquid. A theoretical study
2005
Solvation of Uranyl(II ), Europium(III ) and Europium(II ) Cations in “Basic” Room‐Temperature Ionic Liquids: A Theoretical Study
2004
Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: comparison of different solvent models
2006
Strontium Nitrate Extraction to Ionic Liquids by a Crown Ether: A Molecular Dynamics Study of Aqueous Interfaces with C4mim+- vs C8mim+-Based Ionic Liquids
2010
A distance geometry study of ring systems
1983
Aqueous Interfaces with Hydrophobic Room-Temperature Ionic Liquids: A Molecular Dynamics Study
2005
TBP at the Water−Oil Interface: The Effect of TBP Concentration and Water Acidity Investigated by Molecular Dynamics Simulations
2001
Macrocyclic receptor chemistry: Experimental and theoretical studies on molecular recognition
1983 StandoutNobel
Ab initio and crystal structure analysis of like-charged ion pairs
1991
The [BMI][Tf2N] Ionic Liquid/Water Binary System: A Molecular Dynamics Study of Phase Separation and of the Liquid−Liquid Interface
2006
Force field representation of the UO22+ cation from free energy MD simulations in water. Tests on its 18-crown-6 and NO3− adducts, and on its calix[6]arene6− and CMPO complexes
1996
Solvation of Sodium Chloride in the 1-Butyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid: A Molecular Dynamics Study
2007
Europium(III) and Its Halides in Anhydrous Room-Temperature Imidazolium-Based Ionic Liquids: A Combined TRES, EXAFS, and Molecular Dynamics Study
2005
Computational Approaches in Supramolecular Chemistry
1994
Stereoelectronic control in acid and base catalysis of amide hydrolysis. A theoretical study
1980
Conformational Control of Intramolecular Electron Transfer in Calix[4]diquinones and Their Cationic Complexes
1998
The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol
2000
Conformation and Dynamics of 18-Crown-6, Cryptand 222, and Their Cation Complexes in Acetonitrile Studied by Molecular Dynamics Simulations
1994
Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments
2000
Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study
2000
Monte Carlo simulations on the like-charged guanidinium-guanidinium ion pair in water
1990
A molecular-mechanics study of 18-crown-6 and its alkali complexes: an analysis of structural flexibility, ligand specificity, and the macrocyclic effect
1982
Adsorption at the Liquid−Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study
2008
Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study
2008
Molecular mechanical studies of inclusion of alkali cations into anisole spherands
1985
Nonplanarity of π systems. An ab initio study of norbornene and norbornadiene
1980
Calix[4]Arene Podands and Barrelands Incorporating 2,2″‐Bipyridine Moieties and Their Lanthanide Complexes: Luminescence Properties
1997
Stereochemistry of reaction paths at carbonyl centres
1974 StandoutNobel
Structural and Anion Coordination Features of Macrocyclic Polyammonium Cations in the Solid, Solution and Computational Phases
1991 Nobel
Solvation of Ln(III) Lanthanide Cations in the [BMI][SCN], [MeBu3N][SCN], and [BMI]5[Ln(NCS)8] Ionic Liquids: A Molecular Dynamics Study
2009
Uranyl and Strontium Salt Solvation in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation
2003
Solvation of Uranium Hexachloro Complexes in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation in Two Liquids
2006
Competitive Complexation of Nitrates and Chlorides to Uranyl in a Room Temperature Ionic Liquid
2010
Molecular Modeling Studies on Molecular Recognition: Crown Ethers, Cryptands and Cryptates. From Static Modelsin vacuoto Dynamical Models in Solution
1992
Solvation of “big” spherical solutes in room temperature ionic liquids and at their aqueous interface: A molecular dynamics simulation study
2006
Interaction of M3+ Lanthanide Cations with Amide, Pyridine, and Phosphoryl OPPh3 Ligands: A Quantum Mechanics Study
1999
Ab initio study of nucleophilic addition to a carbonyl group
1974
Monte Carlo study of the conformation-dependent hydration of the 18-crown-6 macrocycle
1985
Solvation of Uranyl(II) and Europium(III) Cations and Their Chloro Complexes in a Room-Temperature Ionic Liquid. A Theoretical Study of the Effect of Solvent “Humidity”
2004
Selective complexation of UO 2 2+ by the calix[6]arene6? anion: Structure and hydration studied by molecular dynamics simulations
1993
M3+ Lanthanide Cation Solvation by Acetonitrile: The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations
2000
Cation extraction by 18-crown-6 to a room-temperature ionic liquid: The effect of solvent humidity investigated by molecular dynamics simulations
2004
M3+ Lanthanide Chloride Complexes in “Neutral” Room Temperature Ionic Liquids: A Theoretical Study
2004
Halide anion solvation and recognition by a macrotricyclic tetraammonium host in an ionic liquid: a molecular dynamics study
2006
Solvation of M3+lanthanide cations in room-temperature ionic liquids. A molecular dynamics investigation
2003
Demixing of Binary Water−Chloroform Mixtures Containing Ionophoric Solutes and Ion Recognition at a Liquid−Liquid Interface: A Molecular Dynamics Study
1998
An application of the Miertus‐Scrocco‐Tomasi solvation model in molecular mechanics and dynamics simulations
1995
Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride
2005
Uranyl Coordination in Ionic Liquids: The Competition between Ionic Liquid Anions, Uranyl Counterions, and Cl- Anions Investigated by Extended X-ray Absorption Fine Structure and UV−Visible Spectroscopies and Molecular Dynamics Simulations
2007
Rhodium-Catalyzed Hydroformylation of 1-Hexene in an Ionic Liquid: A Molecular Dynamics Study of the Hexene/[BMI][PF6] Interface
2007
Theoretical calculation of relative binding affinity in host-guest systems.
1986
Molecular dynamics study of p-tert-butylcalix[4]arenetetraamide and its complexes with neutral and cationic guests. Influence of solvation on structures and stabilities
1993
Alkali Cation Extraction by Calix[4]crown-6 to Room-Temperature Ionic Liquids. The Effect of Solvent Anion and Humidity Investigated by Molecular Dynamics Simulations
2005
Molecular mechanics studies of enzyme-substrate interactions: the interaction of L- and D-N-acetyltryptophanamide with α-chymotrypsin
1983
Luminescent Lanthanide Complexes of a Bis-bipyridine-phosphine-oxide Ligand as Tools for Anion Detection
2002
Stereoelectronic properties and reactivity of the tetrahedral intermediate in amide hydrolysis. Nonempirical study of aminodihydroxymethane and relation to enzyme catalysis
1974 StandoutNobel