Georges Wipff
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Georges Wipff's Degrees
- PhD Computer Science Université Paris Cité
- Masters Artificial Intelligence ETH Zurich
- Bachelors Computer Science Université Paris Cité
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(Suggest an Edit or Addition)Georges Wipff's Published Works
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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Stereochemistry of reaction paths at carbonyl centres (1974) (537)
- A molecular-mechanics study of 18-crown-6 and its alkali complexes: an analysis of structural flexibility, ligand specificity, and the macrocyclic effect (1982) (220)
- Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride. (2005) (155)
- Theoretical calculation of relative binding affinity in host-guest systems. (1986) (155)
- Luminescent lanthanide complexes of a bis-bipyridine-phosphine-oxide ligand as tools for anion detection. (2002) (153)
- Ab initio study of nucleophilic addition to a carbonyl group (1974) (151)
- Stereoelectronic effects. 5. Stereoelectronic properties, stereospecificity, and stabilization of .alpha.-oxa and .alpha.-thia carbanions (1976) (124)
- The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol (2000) (118)
- TBP at the Water−Oil Interface: The Effect of TBP Concentration and Water Acidity Investigated by Molecular Dynamics Simulations (2001) (116)
- The [BMI][Tf2N] ionic liquid/water binary system: a molecular dynamics study of phase separation and of the liquid-liquid interface. (2006) (110)
- Aqueous interfaces with hydrophobic room-temperature ionic liquids: a molecular dynamics study. (2005) (107)
- Hydration of uranyl (UO22+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations (1993) (105)
- 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) (98)
- Monte Carlo study of the conformation-dependent hydration of the 18-crown-6 macrocycle (1985) (84)
- Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study. (2006) (83)
- Conformation and Dynamics of 18-Crown-6, Cryptand 222, and Their Cation Complexes in Acetonitrile Studied by Molecular Dynamics Simulations (1994) (83)
- Molecular mechanics studies of enzyme-substrate interactions: the interaction of L- and D-N-acetyltryptophanamide with α-chymotrypsin (1983) (79)
- 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) (78)
- Coordination environment of aqueous uranyl(VI) ion. (2005) (77)
- Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments (2000) (76)
- Ordering of Imidazolium-Based Ionic Liquids at the α-Quartz(001) Surface: A Molecular Dynamics Study (2008) (71)
- Europium(III) and its halides in anhydrous room-temperature imidazolium-based ionic liquids: a combined TRES, EXAFS, and molecular dynamics study. (2005) (70)
- 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) (69)
- Stereoelectronic Properties, Stereospecificity and Stabilization of α‐Seleno Carbanions. An ab initio Study (1977) (65)
- Solvation of M3+ lanthanide cations in room-temperature ionic liquids. A molecular dynamics investigation (2003) (63)
- Molecular Dynamics Study of the Uranyl Extraction by Tri-n-butylphosphate (TBP): Demixing of Water/“Oil”/TBP Solutions with a Comparison of Supercritical CO2 and Chloroform (2002) (62)
- Computational approaches in supramolecular chemistry (1994) (61)
- 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) (61)
- Migration of Ionophores and Salts through a Water−Chloroform Liquid−Liquid Interface: Molecular Dynamics−Potential of Mean Force Investigations (1998) (60)
- Molecular mechanical studies of inclusion of alkali cations into anisole spherands (1985) (58)
- Monte Carlo simulations on the like-charged guanidinium-guanidinium ion pair in water (1990) (57)
- Insights into uranyl chemistry from molecular dynamics simulations. (2011) (56)
- Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation. (2001) (56)
- Demixing of Binary Water−Chloroform Mixtures Containing Ionophoric Solutes and Ion Recognition at a Liquid−Liquid Interface: A Molecular Dynamics Study (1998) (56)
- Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: Comparison of different solvent models. (2006) (56)
- Complexation of alkali cations by calix[4]crown ionophores: Conformation and solvent dependent Na+/Cs+ binding selectivity and extraction: MD simulations in the gas phase, in water and at the chloroform-water interface (1995) (54)
- Ion aggregation in concentrated aqueous and methanol solutions of polyoxometallates Keggin anions: the effect of counterions investigated by molecular dynamics simulations. (2008) (52)
- Surfactant behavior of "ellipsoidal" dicarbollide anions: a molecular dynamics study. (2006) (51)
- M3+ Lanthanide Cation Solvation by Acetonitrile: The Role of Cation Size, Counterions, and Polarization Effects Investigated by Molecular Dynamics and Quantum Mechanical Simulations (2000) (51)
- A distance geometry study of ring systems (1983) (50)
- High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic “222” cryptand (1990) (50)
- Nonplanarity of π systems. An ab initio study of norbornene and norbornadiene (1980) (48)
- Water versus acetonitrile coordination to uranyl. Density functional study of cooperative polarization effects in solution. (2011) (47)
- Interaction of M(3+) Lanthanide Cations with Amide, Pyridine, and Phosphoryl O=PPh(3) Ligands: A Quantum Mechanics Study. (1999) (46)
- Photophysical and structural impact of phosphorylated anions associated to lanthanide complexes in water. (2005) (45)
- THEORETICAL STUDIES ON TRI-n-BUTYL PHOSPHATE: MD SIMULATIONS IN VACUO, IN WATER, IN CHLOROFORM, AND AT A WATER / CHLOROFORM INTERFACE. (1998) (44)
- Interfacial Behavior of Ionophoric Systems: Molecular Dynamics Studies on 18-Crown-6 and Its Complexes at the Water-Chloroform Interface (1998) (44)
- Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution. (2008) (44)
- Ab initio and crystal structure analysis of like-charged ion pairs (1991) (43)
- Acid extraction to a hydrophobic ionic liquid: the role of added tributylphosphate investigated by experiments and simulations. (2012) (42)
- Uranyl and strontium salt solvation in room-temperature ionic liquids. A molecular dynamics investigation. (2003) (42)
- Carbamoylphosphine oxide complexes of trivalent lanthanide cations: role of counterions, ligand binding mode, and protonation investigated by quantum mechanical calculations. (2002) (42)
- New organophosphorus calix[4]arene ionophores for trivalent lanthanide and actinide cations (2002) (42)
- New Wide Rim Phosphomethylated Calix[4]arenes in Extraction of Americium and Europium (2004) (41)
- Anchoring of ammonium cations to an 18-crown-6 binding site: molecular mechanics and dynamics study (1989) (40)
- Solvation of uranyl(II), europium(III) and europium(II) cations in "basic" room-temperature ionic liquids: a theoretical study. (2004) (40)
- Comparing an ionic liquid to a molecular solvent in the cesium cation extraction by a calixarene: a molecular dynamics study of the aqueous interfaces. (2006) (40)
- Importance of interfacial adsorption in the biphasic hydroformylation of higher olefins promoted by cyclodextrins: a molecular dynamics study at the decene/water interface. (2007) (39)
- Hydration of the 222 cryptand and 222 cryptates studied by molecular dynamics simulations (1991) (39)
- Conformational Control of Intramolecular Electron Transfer in Calix[4]diquinones and Their Cationic Complexes (1999) (38)
- Calix[4]arenes as selective extracting agents. An NMR dynamic and conformational investigation of the lanthanide(III) and thorium(IV) complexes. (2000) (38)
- Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method (2002) (38)
- Liquid-liquid extraction of uranyl by TBP: the TBP and ions models and related interfacial features revisited by MD and PMF simulations. (2014) (36)
- Solvent and counterion effects on Na+Cs+ complexation selectivity by conformationally locked calix[4]-bis-crown ligands: Molecular Dynamics and Free Energy Perturbation studies in water and methanol, acetonitrile and chloroform solutions (1996) (35)
- Cation extraction by 18-crown-6 to a room-temperature ionic liquid: The effect of solvent humidity investigated by molecular dynamics simulations (2005) (35)
- Solvation of Ln((III)) lanthanide cations in the [BMI][SCN], [MeBu(3)N][SCN], and [BMI](5)[Ln(NCS)(8)] ionic liquids: a molecular dynamics study. (2009) (35)
- Distribution of Hydrophobic Ions and Their Counterions at an Aqueous Liquid−Liquid Interface: A Molecular Dynamics Investigation (2004) (35)
- Molecular Modeling Studies on Molecular Recognition: Crown Ethers, Cryptands and Cryptates. From Static Models in vacuo to Dynamical Models in Solution (1992) (34)
- Adsorption at the liquid-liquid interface in the biphasic rhodium catalyzed hydroformylation of olefins promoted by cyclodextrins: a molecular dynamics study. (2006) (34)
- Stereoelectronic properties and reactivity of the tetrahedral intermediate in amide hydrolysis. Nonempirical study of aminodihydroxymethane and relation to enzyme catalysis. (1974) (34)
- Interaction of trivalent lanthanide cations with nitrate anions: a quantum chemical investigation of monodentate/bidentate binding modes (2001) (34)
- Competitive complexation of nitrates and chlorides to uranyl in a room temperature ionic liquid. (2010) (34)
- Dithiophosphinate Complexes of Trivalent Lanthanide Cations: Consequences of Counterions and Coordination Number for Binding Energies and Selectivity. A Theoretical Study (1999) (34)
- MD SIMULATIONS ON IONOPHORES AT A WATER-CHLOROFORM INTERFACE. PART I. CALIX4ARENES UNCOMPLEXED AND THE 222 CRYPTAND (1996) (34)
- Dramatic solvent effect on the ligand wrapping around a complexed cation: a MD study of p-tert-butylcalix[4]arene tetramide and its complexes with alkali cations and europium(3+) in acetonitrile (1993) (33)
- Liquid-liquid extraction of uranyl by an amide ligand: interfacial features studied by MD and PMF simulations. (2013) (33)
- Polyoxometalate Keggin Anions at Aqueous Interfaces with Organic Solvents, Ionic Liquids, and Graphite: a Molecular Dynamics Study (2009) (33)
- M3+ Lanthanide Chloride Complexes in “Neutral” Room Temperature Ionic Liquids: A Theoretical Study (2004) (33)
- Are the Hydrophobic AsPh4+ and BPh4- Ions Equally Solvated? A Theoretical Investigation in Aqueous and Nonaqueous Solutions Using Different Charge Distributions (2000) (32)
- Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study. (2011) (32)
- Modulation of cation binding in calix[4]arene amides: synthesis, complexation and molecular modelling studies (1999) (31)
- Substituent effects on BTP's basicity and complexation properties with Ln(III) lanthanide ions (2011) (30)
- Effect of the TBP and water on the complexation of uranyl nitrate and the dissolution of nitric acid into supercritical CO2. A Theoretical Study. (2005) (30)
- Solvation of uranium hexachloro complexes in room-temperature ionic liquids. A molecular dynamics investigation in two liquids. (2007) (29)
- BTP-based ligands and their complexes with Eu(3+) at "oil"/water interfaces. A molecular dynamics study. (2010) (29)
- Interaction of bifunctional carbonyl and phosphoryl ligands with M3+ lanthanide cations: how strong is the bidentate effect? The role of ligand size and counterions investigated by quantum mechanics (2002) (28)
- Calix[4]Arene Podands and Barrelands Incorporating 2,2″‐Bipyridine Moieties and Their Lanthanide Complexes: Luminescence Properties (1997) (28)
- Carbamoylmethylphosphinoxide derivatives based on the triphenylmethane skeleton. Synthesis and extraction properties. (2005) (28)
- MD SIMULATIONS ON UO22+ AND SR2+ COMPLEXES WITH CMPO DERIVATIVES IN AQUEOUS SOLUTION AND AT A WATER/CHLOROFORM INTERFACE (1996) (28)
- Structural and Anion Coordination Features of Macrocyclic Polyammonium Cations in the Solid, Solution and Computational Phases (1991) (27)
- Theoretical evidence for intramolecular hydrogen bonding in 7-norbornenol (1980) (27)
- THIOPHOSPHORYL COMPLEXES OF TRIVALENT LANTHANIDE CATIONS : IMPORTANCE OF COUNTERIONS AND STOICHIOMETRY FOR BINDING ENERGIES. A THEORETICAL STUDY (1999) (27)
- The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics investigation (2001) (27)
- Coordination mode of nitrate in uranyl(VI) complexes: a first-principles molecular dynamics study. (2007) (27)
- Hydrophobic Ions in TIP5P Water and at a Water−Chloroform Interface: The Effect of Sign Inversion Investigated by MD and FEP Simulations (2001) (27)
- Hydronium ion complex of 18-crown-6: where are the protons? A density functional study of static and dynamic properties. (2002) (27)
- The energetic and structural effects of steric crowding in phosphate and dithiophosphinate complexes of lanthanide cations M3+: a computational study. (2001) (27)
- Distribution of hydrophilic, amphiphilic and hydrophobic ions at a liquid/liquid interface: a molecular dynamics investigation (2000) (27)
- Lanthanide cation binding to a phosphoryl-calix [4] arene : the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations (2001) (27)
- 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. (2006) (27)
- Solvation of “big” spherical solutes in room temperature ionic liquids and at their aqueous interface: A molecular dynamics simulation study (2007) (26)
- About the TATB hypothesis: solvation of the Asφ4+ and Bφ4- ions and their tetrahedral and spherical analogues in aqueous/nonaqueous solvents and at a water–chloroform interface (1999) (26)
- DO PICRATE ANIONS ATTRACT EACH OTHER IN SOLUTION? MOLECULAR DYNAMICS SIMULATIONS IN WATER AND IN ACETONITRILE SOLUTIONS (1998) (26)
- Solvation of fluoro and mixed fluoro/chloro complexes of Eu(III) in the [BMI][PF6] room temperature ionic liquid. A theoretical study. (2005) (26)
- Complexation of Ln3+ lanthanide cations with phosphoryl-containing OPR3 ligands: a quantum-mechanics study (1998) (26)
- Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface. (2007) (26)
- Complexation of the p-t-butyl-calix[4]arene anion with alkali metal cations in polar, non-aqueous solvents: experimental and theoretical studies (1996) (25)
- Stereoelectronic Properties of Tetrahedral Species derived from Carbonyl Groups. Ab initio study of the hydroxymethanes (1974) (25)
- Theoretical Studies on the UO22+ and Sr2+ Complexation by Phosphoryl-Containing OPR3 Ligands: QM ab Initio Calculations in the Gas Phase and MD FEP Calculations in Aqueous Solution (1998) (25)
- Complexation of phosphoryl-containing mono-, bi- and tri-podands with alkali cations in acetonitrile. Structure of the complexes and binding selectivity (1998) (25)
- Selective complexation of UO22+ by the calix[6]arene6− anion: Structure and hydration studied by molecular dynamics simulations (1993) (25)
- Importance of Interfacial Phenomena and Synergistic Effects in Lanthanide Cation Extraction by Dithiophosphinic Ligands: A Molecular Dynamics Study (2003) (25)
- Lanthanide cation extraction by malonamide ligands: from liquid-liquid interfaces to microemulsions. A molecular dynamics study? (2005) (25)
- Interaction of M3+Lanthanide Cations with Diamide Ligands and Their Thia Analogues: A Quantum Mechanics Study of Monodentate vs Bidentate Binding, Counterion Effects, and Ligand Protonation (2002) (24)
- Hydronium Ion Complex of 18-Crown-6: Theory Confirms Three “Normal” Linear Hydrogen Bonds (2004) (24)
- Solvation of uranyl-CMPO complexes in dry vs. humid forms of the [BMI][PF6] ionic liquid. A molecular dynamics study. (2006) (24)
- Optimising BTP ligands by tuning their basicity (2010) (24)
- Solvation of sodium chloride in the 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquid: a molecular dynamics study. (2007) (24)
- Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands : A quantum mechanics study (2000) (23)
- 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) (23)
- Stereoelectronic effects in phosphoric acid and phosphate esters (1975) (22)
- Interactions between Keggin Anions in Water: The Higher Their Charge, the Higher Their Condensation? A Simulation Study (2013) (22)
- Alkaline earth and uranyl cation complexes of a calix[4]arene-tetraamide: MD and FEP simulations in aqueous and acetonitrile solutions and X-ray structure of its Sr(Picrate)2 complex (1996) (22)
- Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations. (2014) (21)
- Water versus acetonitrile coordination to uranyl. Effect of chloride ligands. (2012) (21)
- Macrocyclic receptor chemistry: Experimental and theoretical studies on molecular recognition (1983) (21)
- Importance de la conformation des complexes XC6H5Cr(CO)3 pour la regiosélectivité d'additions nucleophiles sur le cycle aromatique (1980) (21)
- Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation (2001) (21)
- Perrhenate complexation by uranyl in traditional solvents and in ionic liquids: a joint molecular dynamics/spectroscopic study. (2012) (20)
- Density functional study of aqueous uranyl(VI) fluoride complexes (2009) (20)
- About the TATB assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour (2000) (20)
- Stereoelectronic control in acid and base catalysis of amide hydrolysis. A theoretical study (1980) (20)
- Free energy calculations involving NH4+ in water (1990) (19)
- Importance of the Liquid−Liquid Interface in Assisted Ion Extraction: New Molecular Dynamics Studies of Cesium Picrate Extraction by a Calix[4]arene (2009) (19)
- Lanthanide and alkaline-earth complexes of EDTA in water: a molecular dynamics study of structures and binding selectivities (2000) (19)
- An application of the Miertus‐Scrocco‐Tomasi solvation model in molecular mechanics and dynamics simulations (1995) (18)
- Adsorption of Ionophores and of Their Cation Complexes at the Water/Chloroform Interface: A Molecular Dynamics Study of a [2.2.2]Cryptand and of Phosphoryl‐Containing Podands (1997) (18)
- Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study. (2009) (18)
- Molecular dynamics study of dicarbollide anions in nitrobenzene solution and at its aqueous interface. Synergistic effect in the Eu(III) assisted extraction. (2007) (17)
- Do Keggin anions repulse each other in solution? The effect of solvent, counterions and ion representation investigated by free energy (PMF) simulations (2012) (17)
- Solvation of benzene derivatives in SC-CO2: a molecular dynamics study of fluorination effects (2003) (17)
- 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) (17)
- Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation (2002) (16)
- Interaction of M3+ lanthanide cations with amide, urea, thioamide and thiourea ligands: a quantum mechanical study (2001) (16)
- Adsorption at the Liquid−Liquid Interface in the Biphasic Rhodium-Catalyzed Hydroformylation of 1-Hexene in Ionic Liquids: A Molecular Dynamics Study (2008) (16)
- SOLVENT EXTRACTION OF METAL PICRATES BY PHOSPHORYL-CONTAINING PODANDS (1999) (16)
- Electrostatic Control of Intramolecular Electron Transfer in Calix[4]diquinones Bearing an Appended Chromophore. (1998) (16)
- Molecular dynamics simulations on europium nitrate complexes with neutral organophosphorus ligands. What governs the stoichiometry and extractability of the complex (1999) (15)
- Interaction of M3+ lanthanide cations with phosphoryl containing (alkyl)3PO versus (alkyl-O)3PO ligands: steric effects are more important than basicity effects† (1999) (15)
- 18-Crown-6 and its hydrates: Bridging but versatile hydrogen bonding. A theoretical study of static and dynamic properties (2003) (15)
- Rhodium-catalyzed hydroformylation of 1-hexene in an ionic liquid: a molecular dynamics study of the hexene/[BMI][PF6] interface. (2007) (15)
- MD Simulations on Synthetic Ionophores and Their Cation Complexes: Comparison of Aqueous/Non-Aqueous Solvents (1994) (15)
- Liquid-liquid ion extraction: Influence of the water content of the organic phase on the ion extraction selectivity. An MD and FEP study of calix[4]crown-6 alkali cation complexes in binary chloroform-water mixtures (1997) (14)
- Uranyl extraction by beta-diketonate ligands to SC-CO2: theoretical studies on the effect of ligand fluorination and on the synergistic effect of TBP. (2005) (14)
- Oil-soluble and water-soluble BTPhens and their europium complexes in octanol/water solutions: interface crossing studied by MD and PMF simulations. (2013) (14)
- Interfacial Features of Assisted Liquid-Liquid Extraction of Uranyl and Cesium Salts: A Molecular Dynamics Investigation (2000) (13)
- The STATIS method: characterization of conformational states of flexible molecules from molecular dynamics simulations in solution. (1996) (13)
- Complexes of the H5O2+ and H3O+ cations with polyethers in water saturated dichloroethane solutions. A combined IR spectroscopic and quantum mechanics study (2002) (13)
- The structure of new heterometallic Ru/M (M=Cu, Ni, Co, Zn) complexes investigated by combined spectroscopic and modeling studies (2002) (13)
- Halide anion solvation and recognition by a macrotricyclic tetraammonium host in an ionic liquid: a molecular dynamics study (2006) (13)
- Simulations of Liquid-Liquid Interfaces: A Key Border in Supramolecular Chemistry (1999) (13)
- Chloride complexation by uranyl in a room temperature ionic liquid. A computational study. (2008) (13)
- Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study (1971) (12)
- Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations. (2015) (12)
- Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates. (2017) (12)
- Importance of counter-ions in alkali and alkaline-earth cation extraction by 18-crown-6: molecular dynamics studies at the water/sc-CO2 interfaceElectronic supplementary information (ESI) available: Table S1: Energy component analysis for the KX and KX2 salts and the corresponding complexes with 18C (2003) (11)
- The synergistic effect of cobalt-dicarbollide anions on the extraction of M3+ lanthanide cations by Calix[4]arenes: a molecular dynamics study at the water-'oil' interface (2004) (11)
- Complexation of Cs+, K+ and Na+ by norbadione A triggered by the release of a strong hydrogen bond: nature and stability of the complexes. (2009) (10)
- Quantitative Studies on Molecular Recognition: Free Energy Perturbation Simulations on M+/222 Cryptates in Water and in Methanol (1991) (10)
- The electronic structure of bicyclo [1.1.1] pentane systems (1972) (10)
- van der Waals host–guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD‐FEP studies in gas phase and chloroform solution (1998) (10)
- The effect of a solvent modifier in the cesium extraction by a calix[4]arene: a molecular dynamics study of the oil phase and the oil-water interface. (2007) (10)
- MOLECULAR DYNAMICS STUDY OF THE COMPLEXATION OF LUMINESCENT CATIONS BY ENCAPSULATING LIGANDS WITH BIPYRIDINE UNITS (1997) (9)
- Halide anion capture and recognition by a tetrahedral tetraammonium receptor in water: a molecular dynamics investigation. (2003) (9)
- An ab initio study of stereoelectronic effects in Zn(OH)42− and Zn(OH)2 model complexes (1980) (9)
- Uranyl Extraction by TBP from a Nitric Aqueous Solution to SC-CO2: Molecular Dynamics Simulations of Phase Demixing and Interfacial Systems (2003) (9)
- Cation coordination by calix[4]arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+vs. Na+? A combined NMR and molecular dynamics study (2000) (9)
- Liquid-liquid extraction of pertechnetic acid (TcVII) by tri-n-butyl phosphate: where is the proton? A molecular dynamics investigation. (2011) (9)
- The macrotricyclic receptors SC24, SC24,nH+ and their cryptates: molecular mechanics and molecular dynamics studies (1989) (9)
- The electronic structure of bicyclo [2.2.1] heptane and of bicyclo [2.2.2] octane (1974) (9)
- Liquid-Liquid Extraction of Alkali Cations by Calix[4]Crown Ionophores: Conformation and Solvent Dependent Na+/Cs+ Binding Selectivity. A MD FEP Study in Pure Chloroform and MD Simulations at the Water/Chloroform Interface (1996) (9)
- Conformational analysis of protonated ethylenediamine in the gas phase and in water (1991) (8)
- Molecular dynamics simulations on the protonated 222. H+ and 222.2H+ cryptands in water:Endo versusexo conformations (1991) (8)
- Synthesis and Extractive Properties of Hexaphosphorylated Calix[6]arenes (2002) (8)
- MOLECULAR MODELLING IN SOLVENT EXTRACTION : IONOPHORES IN PURE SOLUTIONS AND AT THE LIQUID/LIQUID INTERFACE (1999) (8)
- Interfacial activity of nitric acid at the water–supercritical CO2 interface: a molecular dynamics investigation (2002) (8)
- Ethers, crown ethers and 18-crown-6 K+ complexes at a water/SC-CO2 interface: a molecular dynamics study (2003) (8)
- Potassium Extraction by a Cryptand to Supercritical CO2. The Role of Counterions Investigated by MD Simulations at the Water/SC–CO2 Interface (2005) (7)
- Speciation of La(III) chloride complexes in water and acetonitrile: a density functional study. (2012) (7)
- Metal hydride reductions of unsymmetrical cyclic anhydrides. The importance of the antiperiplanar effect on the regioselectivity of these reactions (1982) (7)
- Simulations of the Dynamics of 18-Crown-6 and its Complexes: From the Gas Phase to Aqueous Interfaces with SC-CO2 and a Room-Temperature Ionic Liquid (2005) (7)
- Dynamic Views of Macrocyclic Receptors: Molecular Dynamics Simulations and Normal Modes Analysis (1988) (7)
- Uranyl complexes with diamide ligands: a quantum mechanics study of chelating properties in the gas phase. (2003) (7)
- Theoretical study of proton approach towards strained hydrocarbon molecules (1973) (7)
- Ammonium recognition by 18-crown-6 in different solutions and at an aqueous interface: a simulation study. (2014) (6)
- The role of entropic and electronic factors in controlling homo-1,4 addition of dihalocarbenes to norbornadiene-type molecules (1980) (6)
- MD Simulations on Ions and Ionophores at a Liquid-Liquid Interface: from Adsorption to Recognition (1999) (6)
- Conformational and Cs+ complexation properties of norbadione-A: a molecular modeling study. (2008) (6)
- Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations. (2014) (6)
- Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method. (2002) (6)
- Supramolecular Chemistry: Computer-Assisted Instruction in Undergraduate and Graduate Chemistry Courses (2000) (6)
- Formation of Long, Multicenter π-[TCNE]22- Dimers in Solution: Solvation and Stability Assessed through Molecular Dynamics Simulations. (2016) (6)
- Interaction of the t-butylcalix[4]arene Anion with Ammonium Cations in Acetonitrile: Host–Guest Complexes or exo Counterions? A Molecular Dynamics Investigation (1997) (5)
- Distributed polarizability models for imidazolium-based ionic liquids. (2014) (5)
- The electronic structure of bicyclo [2.1.1] hexane (1973) (5)
- Liquid–liquid extraction of alkali cations by 18-crown-6: complexation and interface crossing studied by MD and PMF simulations (2016) (5)
- Acid catalyzed hydrolysis of acetals and orthoesters facilitated by stereoelectronic effects. An AB initio study. (1978) (5)
- Accumulation of host—guest ion complexes with different counterions at the water—supercritical CO2 interface: a molecular dynamics study (2004) (5)
- MOLECULAR DYNAMICS OF CATION COMPLEXATION AND EXTRACTION (2001) (5)
- Long range stereoelectronic effects and the W arrangement, an ab initio study of β-haloanions. (1980) (5)
- BINDING OF NME4+ AND NH4+ AMMONIUM IONS BY A BRIDGED CALIX6ARENE IN CHLOROFORM. A MOLECULAR DYNAMICS INVESTIGATION (1997) (4)
- Supramolecular Interactions of Cryptates in Concentrated Solutions: The Effect of Solvent and Counterions Investigated by MD Simulations (2007) (4)
- Halide anion recognition in water by a hexaprotonated octaaza-cryptand: a molecular dynamics investigation. (2000) (4)
- Solvent and Dynamic Effects on the Structure of Alkali Cation Complexes of the t-Butyl-calix[4]arene Anion: MD and FEP Computer Investigations on the Na+/Cs+ Binding Affinity (1996) (4)
- Bromide complexation by the Eu(III) lanthanide cation in dry and humid ionic liquids: a molecular dynamics PMF study. (2012) (4)
- Analysis of Experimental Heats of Dilution of Aqueous Solutions of NaBPh 4 by Use of the Mean Spherical Approximation and Molecular Dynamics Simulations (2003) (3)
- Formation of Aqueous Biphasic Systems with an Ionic Liquid Induced by Metallic Salts: Nanoscopic Views from Molecular Dynamics Simulations. (2018) (3)
- Interfacial Activity of the Diprotonated 222 Cryptand at the Water/"Oil" Interface Revealed by Molecular Dynamics Simulations (2003) (3)
- Monte Carlo Study of the Conformation‐Dependent Hydration of the 18‐Crown‐6 Macrocycle. (1986) (3)
- Interaction of Trivalent Lanthanide Cations with Nitrate Anions: A Quantum Chemical Investigation of Monodentate/Bidentate Binding Modes. (2002) (2)
- Simulation and UV–visible spectra of organic dyes in subcritical and supercritical carbon dioxide (2010) (2)
- Molecular dynamics and free energy perturbation studies of Ca2+/Sr2+ complexation selectivities of the macrocyclic ionophores DOTA and TETA in water (1999) (2)
- Corrigendum to “About the TATB assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour” [J. Mol. Struct. (Theochem) 500 (2000) 139–155] (2001) (2)
- STEREOELECTRONIC PROPERTIES AND REACTIVITY OF THE TETRAHEDRAL INTERMEDIATE IN AMIDE HYDROLYSIS, NONEMPIRICAL STUDY OF AMINODIHYDROXYMETHANE AND RELATION TO ENZYME CATALYSIS (1974) (2)
- Molecular mechanical calculations on a macrocyclic receptor: the 222 cryptand and its alkali complexes (1985) (2)
- Molecular Modeling Studies on Molecular Recognition: Crown Ethers, Cryptands and Cryptates. From Static Models in Vacuo to Dynamic Models in Solution (1994) (1)
- CHEMICAL REACTION PATHS PART 3, AN AB INITIO STUDY OF NUCLEOPHILIC ADDITION TO A CARBONYL GROUP (1974) (1)
- Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface (1996) (1)
- Uranyl Extraction by TBP from a Nitric Aqueous Solution to SC-CO2 : MD Simulations of Phase Demixing and Interfacial Systems (2003) (1)
- On the Importance of the Aqueous Interface in the Multiphasic Rhodium Catalyzed Hydroformylation of Propene: a Molecular Dynamics Study (2008) (1)
- The effect of solvent heterogeneity on the solvation and complexation of alkali cations by 18-crown-6: a simulation study in the 90 : 10 chloroform/methanol mixture (2016) (1)
- STEREOELECTRONIC PROPERTIES OF TETRAHEDRAL SPECIES DERIVED FROM CARBONYL GROUPS, AB INITIO STUDY OF THE HYDROXYMETHANES (1974) (0)
- Interactions between Keggin Anions in Water: The Higher Their Charge, the Higher Their Condensation? A Simulation Study (Eur. J. Inorg. Chem. 10‐11/2013) (2013) (0)
- Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in (2008) (0)
- THE ELECTRONIC STRUCTURE OF BICYCLO(2,2,1)HEPTANE AND OF BICYCLO(2,2,2)OCTANE (1974) (0)
- How important is water in the preorganization of polyammonium host molecules (1991) (0)
- Liquid-Liquid Extraction of the Eu(III) Cation by BTP Ligands into Ionic Liquids: Interfacial Features and Extraction Mechanisms Investigated by MD Simulations. (2022) (0)
- Molecular Dynamics of Cation Complexation and Extraction with Regard to Calixarenes (2001) (0)
- The Miertus‐Scrocco‐Tomasi solvation model in molecular mechanics and dynamics simulations (2008) (0)
- Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments. (2000) (0)
- Insights into Uranyl Chemistry from Molecular Dynamics Simulations (2012) (0)
- Direct Transformation of Carboxylic Acids into Aldehydes (2020) (0)
- MD simulations of phospholipids in water: toward aggregation and formation of vesicles (2008) (0)
- van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution (1998) (0)
- The Structure of Water Around a Macrocyclic Receptor: A Monte Carlo Study of the Hydration of 18-Crown-6 in Different Conformations (1987) (0)
- MD studies on the picrate anion in water and in a non‐aqueous solvent: Solvation, interactions with Li+, K+, Cs+ and the 18‐crown‐6 K+ complex. (2008) (0)
- IMPORTANCE OF THE CONFORMATION OF XC6H5CR(CO)3 COMPLEXES IN THE REGIOSELECTIVITY OF NUCLEOPHILIC ADDITIONS TO THE AROMATIC RING (1980) (0)
- Alkali cation complexes of calix[4]crowns: Conformation and solvent dependent NA+/CS+ binding selectivity. A MD‐FEP study (2008) (0)
- Application of factorial analysis for simplification of MD trajectories and for characterization of conformers (2008) (0)
- Model building studies in supramolecular chemistry (1987) (0)
- STEREOELECTRONIC EFFECTS. 6. STEREOELECTRONIC PROPERTIES, STEREOSPECIFICITY AND STABILIZATION OF α-SELENO CARBANIONS. AN AB INITIO STUDY (1977) (0)
- The Importance of Accurate Structure Determination in Organic Chemistry (1992) (0)
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