Standout Papers
- Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study (1971)
- Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants (1971)
- Nitrogen nuclear quadrupole coupling constants in heterocyclic molecules from ab initio molecular-orbital wavefunctions (1969)
- The electronic structure of cyclopropane, cyclopropene and diazirine an ab initio SCF-LCAO-MO study (1969)
Citation Impact
Citing Papers
Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
2019 StandoutNobel
Structure of rat transthyretin (rTTR) complex with thyroxine at 2.5 Å resolution: first non-biased insight into thyroxine binding reveals different hormone orientation in two binding sites
2001
Structural basis of water-specific transport through the AQP1 water channel
2001 StandoutNature
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Solution-phase counterion effects in supramolecular and mechanostereochemical systems
2010 StandoutNobel
Sulfur(VI) Fluoride Exchange (SuFEx): Another Good Reaction for Click Chemistry
2014 StandoutNobel
Direct Observation of Hydrogen Molecules Adsorbed onto a Microporous Coordination Polymer
2004 StandoutNobel
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Characterization of H2 Binding Sites in Prototypical Metal−Organic Frameworks by Inelastic Neutron Scattering
2005 StandoutNobel
Size-Dependent Charge Collection in Junctions Containing Single-Size and Multi-Size Arrays of Colloidal CdSe Quantum Dots
2007 StandoutNobel
Characterization of the bifurcated structure of the water dimer
1991 StandoutNobel
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
Transition structures for the interchange of hydrogen atoms within the water dimer
1990 StandoutNobel
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
Cation−π−Anion Interaction: A Theoretical Investigation of the Role of Induction Energies
2007
Accurate ab Initio Binding Energies of Alkaline Earth Metal Clusters
2005
Skiing the Reaction Rate Slopes
1992 StandoutScienceNobel
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
Understanding and exploiting C–H bond activation
2002 StandoutNature
Energetics of proton transfer in liquid water. I. Ab initio study for origin of many-body interaction and potential energy surfaces
1994
Molecular SCF Calculations for the Ground State of Some Three-Membered Ring Molecules: (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, and N2CH2
1970
Density Functionals for Noncovalent Interaction Energies of Biological Importance
2006
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Water Stability and Adsorption in Metal–Organic Frameworks
2014 Standout
Conceptual Density Functional Theory
2003 Standout
Folding of Oligoviologens Induced by Radical–Radical Interactions
2014 StandoutNobel
Functionalization of Coordination Nanochannels for Controlling Tacticity in Radical Vinyl Polymerization
2010 StandoutNobel
A fifth-order perturbation comparison of electron correlation theories
1989 StandoutNobel
How to Model Solvation of Peptides? Insights from a Quantum Mechanical and Molecular Dynamics Study ofN-Methylacetamide. 2.15N and17O Nuclear Shielding in Water and in Acetone
2005
The statistical mechanics of the ionic equilibrium of water: A computer simulation study
1988
Spin-quantization and spin–orbit coupling effects on the line shapes of triplet states. II. The ‘‘small’’ exciton problem
1980 StandoutNobel
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture
2004 Standout
The Grotthuss mechanism
1995 Standout
Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases
2008
Cation−π Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes
2003
Helium dimer dispersion forces and correlation potentials in density functional theory
2002
The solid molecular hydrogens in the condensed phase: Fundamentals and static properties
1980
Electron transfer reactions in chemistry. Theory and experiment
1993 StandoutNobel
Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials
2008
Energy localization in substitutionally disordered solids. II. Studies by optical and optically detected magnetic resonance spectroscopy
1980 StandoutNobel
Thermal properties, thermolysis and thermochemistry of alkanaminium iodides
1990
The nature of the hydrated excess proton in water
1999 StandoutNature
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Interface engineering of highly efficient perovskite solar cells
2014 StandoutScience
Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. III C–H and C–C Bonds
1970 StandoutNobel
Van der Waals interactions studied by density functional theory
2005
The electronic structure of bicyclo [1.1.1] pentane systems
1972 StandoutNobel
Monte Carlo simulations of proton pumps: On the working principles of the biological valve that controls proton pumping in cytochrome c oxidase
2006 StandoutNobel
Molecular Aspects of Halide Ion Hydration: The Cluster Approach
2003
Viologen-based redox-switchable anion-binding receptors
2010
Dynamics and Proton Conduction of Heterogeneously Confined Imidazole in Porous Coordination Polymers
2022 StandoutNobel
Investigation of the Early Steps in Electrophilic Bromination through the Study of the Reaction with Sterically Encumbered Olefins
1997
Transition Metal Alkane Complexes†
1996
Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston-Ruedenberg and Boys localization methods
1974 StandoutNobel
Femtosecond vibrational transition-state dynamics in a chemical reaction
1992 StandoutNobel
Hydrogen Storage in Microporous Metal-Organic Frameworks
2003 StandoutScienceNobel
Theoretical Investigations of Anion−π Interactions: The Role of Anions and the Nature of π Systems
2004
Chemical Activation of Single-Walled Carbon Nanotubes for Hydrogen Adsorption
2003
Polarization Effects in Aqueous and Nonaqueous Solutions
2007
The Halogen Bond
2016 Standout
Charge Transport in Organic Semiconductors
2007 Standout
Photoinduced electron transfer reactions in mixed films of π-conjugated polymers and a homologous series of tetracyano-p-quinodimethane derivatives
1995 StandoutNobel
Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
1985
A theoretical study of the water dimer interaction
1988
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Quantum Mechanical Continuum Solvation Models
2005 Standout
An extended empirical valence bond model for describing proton transfer in H+(H2O) clusters and liquid water
1998
FTIR Investigation of the Formation of Neutral and Ionic Hydrogen-Bonded Complexes by Interaction of H-ZSM-5 and H-Mordenite with CH3CN and H2O: Comparison with the H-NAFION Superacidic System
1996
Mechanistic Studies on Synthetic Fe−S-Based Clusters and Their Relevance to the Action of Nitrogenases
2005 StandoutNobel
State of Understanding of Nafion
2004 Standout
Revealing Noncovalent Interactions
2010 Standout
Nucleation and Growth of Nanoparticles in the Atmosphere
2011
Theoretical investigation of Li and Be atom complexes with H2O
1985 StandoutNobel
Towards extending the applicability of density functional theory to weakly bound systems
2001
Reduction of Cyclic and Acyclic Diazene Derivatives by Azotobacter vinelandii Nitrogenase: Diazirine and trans-Dimethyldiazene
1996
Determination of the 14N quadrupole tensor of phenazine in its lowest excited triplet state by ODNQR
1978
The potential energy curve for the X1Σg+ state of Mg2 calculated with many-body perturbation theory
1978
Halogen Bonding in Fluoroalkylhalides: A Quantum Chemical Study of Increasing Fluorine Substitution
2000
Characterization of Weak NH−π Intermolecular Interactions of Ammonia with Various Substituted π-Systems
2006
Mechanisms of Nucleation and Growth of Nanoparticles in Solution
2014 Standout
Carbon Dioxide Capture in Metal–Organic Frameworks
2011 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
Integration of Intrinsic Proton Conduction and Guest-Accessible Nanospace into a Coordination Polymer
2013 StandoutNobel
Proton-Coupled Electron Transfer
2012 Standout
Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals
1996
Works of E. Kochanski being referenced
Effect of ionic charge on energy contributions to the interaction of an ion with a polar molecule: ab initio calculations for M⋯H2O (M = Mg, Mg+, Mg2+, Ca, Ca+, Ca2+)
1981
Metal-rare gas interaction. A new bond?
1979
Non-additivity of SCF interaction energies in H3O+H2O)2
1987
The OH−(H2O)2 system: efficiency of ab initio and DFT calculations for two- and three-body interactions
2002
Theoretical study of some ethylene-halogen molecule (chlorine, bromine, iodine) complexes at large and intermediate distances from ab initio calculations
1978
Ab initio calculation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum
1975
Theoretical study of the OH−(H2O)2 system: Nature and importance of three-body interactions
1998
Theoretical studies of the system H3O+(H2O)n for n = 1, 9
1985
Use of some predominant intermolecular (or interatomic) energy contributions to characterize van der waals molecules. Ab initio calculations on two neon atoms
1977
Theoretical Studies of H+(H2O)5
1995
The electronic structure of cyclopropane, cyclopropene and diazirine an ab initio SCF-LCAO-MO study
1969 StandoutNobel
Ab initio SCF study of the ethylene + chlorine reaction
1977
Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes: Toward a First Solvation Shell Model
2001
About the first solvation shell of protonated hydrates: H3O+(H2O)6
1990
Ab initio calculations on the H4 van der Waals dimer: perturbation dispersion energy versus CI treatment
1977
Ab initiostudies of the intermolecular interactions between two hydrogen molecules near the van der Waals minimum from a perturbation procedure using biorthogonal orbitals
1975
Theoretical studies of sulfuric acid monohydrate: Neutral or ionic complex?
1989
Ab initio SCF-CI studies of the intermolecular interaction between two hydrogen molecules near the Van der Waals minimum
1973
Evaluation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum, from a perturbative procedure
1973
Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants
1971 StandoutNobel
Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study
1971 StandoutNobel
Ab initio self-consistent field calculations on molecular iodine-ammonia and hydrogen iodide-ammonia. The classic "charge-transfer" interaction, an example of gas-phase proton transfer, and the duality of Lewis acid sites on hydrogen iodide
1982
Photoprocesses in Transition Metal Complexes, Biosystems and Other Molecules. Experiment and Theory
1992
Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density functional calculations?
1999
Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field Study
2001