Citation Impact
Citing Papers
Computing chiroptical properties with first‐principles theoretical methods: Background and illustrative examples
2009
Multiwfn: A multifunctional wavefunction analyzer
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Ion-Pair-Mediated Asymmetric Synthesis of a Configurationally Stable Mononuclear Tris(diimine)-Iron(II) Complex
2002 StandoutNobel
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Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
2001
Nuclear shielding constants by density functional theory with gauge including atomic orbitals
2000
Epidermal Growth Factor
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Synthesis, Structure, and Photophysical and Electrochemical Properties of a π-Stacked Polymer
2003
Calculation of current densities using gauge-including atomic orbitals
2004
Dynamic Chiral Selection and Amplification Using Photoresponsive Organogelators
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Origins of biomolecular handedness
1984 Nature
The properties of some phenylalanyl peptides in ethylene glycol-aqueous buffer solvent
1969
Highly Photoconducting π-Stacked Polymer Accommodated in Coordination Nanochannels
2012 StandoutNobel
Theoretical and Experimental Study of the 13C Chemical Shift Tensors of Acetone Complexed with Brønsted and Lewis Acids
1998
A multiconfigurational linear response study of N2
1989
CH/π interaction: Implications in organic chemistry
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Porphyrins
1966
Probing the interplay between geometric and electronic-structure features via high-harmonic spectroscopy
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Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
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Linear response theory for the polarizable continuum model
1999
Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution
1996
Electronic Spectra of Isoelectronic Amides, Acids, and Acyl Fluorides
1968
Amplification of One-Bond 1H/2H Isotope Effects on 15N Chemical Shifts in Clostridium pasteurianum Rubredoxin by Fermi-Contact Effects through Hydrogen Bonds
1998
NMR shielding constants from ab initio and Kohn–Sham electron densities
2001
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
1994 Standout
Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix
2006 StandoutNobel
Stable Carbenes
1999 Standout
Electronic Structure of Stable Carbenes, Silylenes, and Germylenes
1996
STUDIES OF THE AROMATIC CIRCULAR DICHROISM OF STAPHYLOCOCCAL NUCLEASE
1969 StandoutNobel
Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra
2003
The Aromatic Character of Magnesium Porphyrins
2000
Challenges for Density Functional Theory
2011 Standout
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
1972 StandoutNobel
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Steps in the Formation of Active Derivatives of Staphylococcal Nuclease during Trypsin Digestion
1968 StandoutNobel
Dynamic Chirality Control of tropos DPCB‐digold Skeleton by Chiral Binaphthyldicarboxylate
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General atomic and molecular electronic structure system
1993 Standout
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Developing the random phase approximation into a practical post-Kohn–Sham correlation model
2008
Spherical Aromaticity of Fullerenes
2001
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
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The structure of the chromophore within DsRed, a red fluorescent protein from coral
2000 StandoutNobel
Ring currents
2000
Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C
1987
Reaction field effects on nitrogen shielding
1999
Unusual 31P Chemical Shielding Tensors in Terminal Phosphido Complexes Containing a Phosphorus−Metal Triple Bond
1996 StandoutNobel
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
The aromatic pathways of porphins, chlorins and bacteriochlorins
2000
Calculation of magnetic response properties using a continuous set of gauge transformations
1993
Medium effects on the properties of chemical systems: Electric and magnetic response of donor-acceptor systems within the polarizable continuum model
1999
Efficient Long-Range Stereochemical Communication and Cooperative Effects in Self-Assembled Fe4L6 Cages
2012 StandoutNobel
Calculation of ring-current susceptibilities for potentially homoaromatic hydrocarbons
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Density functional predictions for magnetizabilities and nuclear shielding constants
1999
Exchange representations in Kohn–Sham NMR shielding calculations
2003
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
2015
Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters
1992
Spectra of porphyrins
1965
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
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Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
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An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
1998 Standout
Absolute shielding scale for 31P from gas-phase NMR studies
1990
Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer, and Doping
2003 StandoutNobel
Adiabatic time-dependent density functional methods for excited state properties
2002 Standout
Immobilization of Sodium Ions on the Pore Surface of a Porous Coordination Polymer
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Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)
1999
Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube
2004 StandoutNobel
Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
1997
Rydberg states in condensed phases: Evidence for small ’’bubble’’ formation around NO 3sσ (A 2Σ+) in solid rare gases
1977 StandoutNobel
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
1993
A direct algorithm for self-consistent-field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency-dependent polarizabilities
1993
Assessment of aromaticity via molecular response properties
2004
Solution of the large matrix equations which occur in response theory
1988
Polarization Effects in Aqueous and Nonaqueous Solutions
2007
Present and future trends in quantum chemical calculations
1988
Side-Chain Cotton Effects of Ribonuclease*
1966
Charge-transfer excited state properties of chiral transition metal coordination compounds studied by chiroptical spectroscopy
1998
SENSITIVE CRITERIA FOR THE CRITICAL SIZE FOR HELIX FORMATION IN OLIGOPEPTIDES
1969 StandoutNobel
Intravalence and Extravalence Excitations of the Ethylene Molecule in Liquid and Solid Rare Gas Matrices
1972
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
2005 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Magnetic circular dichroism in hemoglobin
1975 StandoutNobel
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization
2005
Design and control of gas diffusion process in a nanoporous soft crystal
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The density functional calculation of nuclear shielding constants using London atomic orbitals
1995
NMR scalar couplings across Watson–Crick base pair hydrogen bonds in DNA observed by transverse relaxation-optimized spectroscopy
1998 StandoutNobel
Ab initio calculation of phosphorus NMR chemical shifts in the gauge including atomic orbital method
1991
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
1998 Standout
Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions
2013 StandoutNobel
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
2002
A semiempirical generalized gradient approximation exchange-correlation functional
2004
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
1998
Circular Dichroism of Biological Macromolecules
1966 Science
Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals
1996
The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]naphthene
1998 StandoutNobel
The Metal−Ligand Bifunctional Catalysis: A Theoretical Study on the Ruthenium(II)-Catalyzed Hydrogen Transfer between Alcohols and Carbonyl Compounds
2000 StandoutNobel
Conformational Changes in Concanavalin A
1971 StandoutNobel
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
Gauge-invariant calculation of nuclear magnetic shielding constants at the coupled–cluster singles and doubles level
1995
Calculations of CD and CPL spectra as a tool for evaluation of the conformational differences between ground and excited states of chiral molecules
1974 StandoutNobel
Polarizable continuum model study of solvent effects on electronic circular dichroism parameters
2004
A Metal−Organic Framework with Covalently Bound Organometallic Complexes
2010 StandoutNobel
Self-Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets
1971 StandoutNobel
13C NMR Spectroscopy of “Arduengo-type” Carbenes and Their Derivatives
2009
Molecular properties in solution described with a continuum solvation model
2002
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Works of Aage E. Hansen being referenced
Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: Ab initio LORG calculations for13C and17O in norbornenone
1996
Optical activity of monoolefins: RPA calculations and extraction of the mechanisms in Kirkwood's theory. Application to (-)-trans-cyclooctene and 3(3R)-3-methylcyclopentene
1985
Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide
2005
Ab initio study of the Pauling-London-Pople (ring current) effect: LORG calculation and analysis of the NMR shielding tensors in a Sondheimer aromatic annulene and a non-aromatic analogue
1997
Ab Initio Calculations and Display of Enantiomeric and Nonenantiomeric Anisotropic Circular Dichroism: The Lowest π → π* Excitation in Butadiene, Cyclohexadiene, and Methyl-Substituted Cyclohexadienes
2000
Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors
1985
Dissymmetric chromophores. 7. Optical activity of conjugated cisoid dienes: experimental-theoretical study of 5-alkyl-1,3-cyclohexadienes
1981
Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model
2004
Correlation effects in the calculation of ordinary and rotatory intensities
1967
NMR shielding calculations beyond coupled Hartree—Fock: second-order correlation effects in localized-orbital/local-origin calculations of molecules containing phosphorus
1990
NMR shielding calculations including electron correlation: benzene, pyridine and the n-azines
1992
Self consistent field molecular orbital calculation for pyrrole
1963
A b i n i t i o calculations of oscillator and rotatory strengths in the random-phase approximation: Twisted mono-olefins
1977
Calculation, display, and analysis of the nature of nonsymmetric nuclear magnetic resonance shielding tensors: Application to three-membered rings
1989
Hypervirial relations as constraints in calculations of electronic excitation properties: the random phase approximation in configuration interaction language
1979
Benzocyclobutadiene: The question of structures, magnetic shieldings, and aromatic character*
2002
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
2004
Ab Initio Calculations of Deuterium Isotope Effects on Hydrogen and Nitrogen Nuclear Magnetic Shielding in the Hydrated Ammonium Ion.
1992
Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals
1995
Large‐scale RPA calculations of chiroptical properties of organic molecules: Program RPAC
1983
A 2p?, 3d? valence bond wave function for the 1B1u state of ethylene
1969
Ab initio calculation and display of the rotary strength tensor in the random phase approximation. Method and model studies
1995
On the 260 mμ Cotton Effect in L-Phenylalanine1
1965
Electronic spectra of mono-olefins. RPA calculations on ethylene, propene, and cis- and trans-2-butene
1985
A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings
1990
Iterative LORG calculations of nuclear magnetic shieldings. 13C shielding tensors in 2-norbornenone
1988
On the evaluation of electric and magnetic dipole transition moments in the ZDO approximation
1966
A coupled cluster study of the oriented circular dichroism of the → electronic transition in cyclopropanone and natural optical active related structures
2004