Citation Impact
Citing Papers
First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride
2010
Intrinsic Dinitrogen Activation at Bare Metal Atoms
2006
Computing vibrational spectra from ab initio molecular dynamics
2013
Local Polar Fluctuations in Lead Halide Perovskite Crystals
2017 StandoutNobel
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
An overview of N-heterocyclic carbenes
2014 StandoutNature
Pre-reactive Complexes in Mixtures of Water Vapour with Halogens: Characterisation of H2O⋅⋅⋅ClF and H2O⋅⋅⋅F2 by a Combination of Rotational Spectroscopy and Ab initio Calculations
2001
Laboratory observation of hot bands of H+3
1990 StandoutNobel
The sensitivity of B3LYP atomization energies to the basis set and a comparison of basis set requirements for CCSD(T) and B3LYP
1995
Symmetry and native structure in lattice proteins
1996
A theoretical study of the dissociation energy of BH using quadratic configuration interaction
1989 StandoutNobel
A comparison of the accuracy of different functionals
1995
Bond breaking without barriers: Photofragmentation of ketene at the singlet threshold
1988
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
2003 Standout
Stark level-crossing spectroscopy of S formaldehyde eigenstates at the dissociation threshold
1990
Raman spectroscopy in art and archaeology
2006
Computer Simulation of Liquids
2017 Standout
Resonance effects of diabatic surface crossing within the torsional spectrum of 9-(N-carbazolyl) anthracene observed by supersonic jet fluorescence spectroscopy
1993
Electronic spectra of jet-cooled 1-phenylpyrrole: Large-amplitude torsional motion and twisted intramolecular charge-transfer phenomenon
1998
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
1998 StandoutNobel
Gaussian-2 theory for molecular energies of first- and second-row compounds
1991 StandoutNobel
On the ionization potential of small metal and dielectric particles
1988 StandoutNobel
Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation
1991 StandoutNobel
On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules
1995
The performance of B3-LYP density functional theory in describing SN2 reactions at saturated carbon
1996
Femtosecond Nucleophilic Substitution Reaction Dynamics
1997 StandoutNobel
Ultraviolet photoelectron spectra of coinage metal clusters
1992 StandoutNobel
Skiing the Reaction Rate Slopes
1992 StandoutScienceNobel
Photoionization mass spectrometric study and a b i n i t i o calculations of ionization and bonding in P–H compounds; heats of formation, bond energies, and the 3B1–1A1 separation in PH+2
1986 StandoutNobel
Picosecond photofragment spectroscopy. IV. Dynamics of consecutive bond breakage in the reaction C2F4I2→C2F4+ 2I
1990 StandoutNobel
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
2004 Standout
Electronic spectra of polyatomic molecules with resolved individual rotational transitions: Benzene
1981
Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water
1996
The low-lying states of silylene
1984
A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces
1995
Observation and analysis of the ν3 band of NH+3
1989 StandoutNobel
The rotationally resolved A 1A″←X 1A′ spectrum of expansion cooled NCNO: Vibrational fundamentals, rotational constants, and perturbations
1984
Conceptual Density Functional Theory
2003 Standout
A general purpose exchange-correlation energy functional
1993
Femtosecond wave packet spectroscopy: Coherences, the potential, and structural determination
1993 StandoutNobel
Femtosecond pump–probe photoelectron spectroscopy of predissociative Rydberg states in acetylene
2000 StandoutNobel
Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model
2004
Mode selective control of unimolecular dissociations: Survey, and model simulations for HDO → H+DO, D+HO
1989
N-Heterocyclic Carbenes in Late Transition Metal Catalysis
2009 Standout
Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of NCNO into NC and NO
1988 StandoutNobel
The ethyl radical: Photoionization and theoretical studies
1989 StandoutNobel
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Experimentally-Based Recommendations of Density Functionals for Predicting Properties in Mechanically Interlocked Molecules
2008 StandoutNobel
Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals
1993
Higher rotational lines in the ν2 fundamental of the H3+ molecular ion
1987
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture
2004 Standout
Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of CH2CO into CH2 and CO
1989 StandoutNobel
Predicting electron affinities with density functional theory: Some positive results for negative ions
1997
On the manifestation of electronic structure effects in metal clusters
1986
Photocatalytic CO2 Reduction by Carbon-Coated Indium-Oxide Nanobelts
2017 StandoutNobel
Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of CH2CO into CH2 and CO. II. Photofragment excitation spectra for vibrationally-excited fragments
1990 StandoutNobel
Understanding Unimolecular Dissociations with Loose Transition States: Photofragmentation Dynamics of Ketene at the Singlet Threshold
1988
Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinations
1985
On the CH bond dissociation energy of acetylene
1990
A Field Guide to Foldamers
2001 Standout
Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splittinga)
1983
Densities of vibrational states of given symmetry species. Linear molecules and rovibrational states of nonlinear molecules
1984 StandoutNobel
Picosecond IVR dynamics of p-difluorobenzene and p-fluorotoluene in a molecular beam: Comparison with chemical timing data
1988 StandoutNobel
Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals
1993
Reaction paths for the dissociation a 3A″ CH2CO→X 3B1 CH2 + X 1Σ+ CO
1988
Femtosecond real-time probing of reactions. XI. The elementary OClO fragmentation
1993 StandoutNobel
Torsional band assignment and intramolecular twist potential of 9,9′-bianthryl and its 10-cyano derivative in a free jet
1990
Organic Reactions in Aqueous Media with a Focus on Carbon−Carbon Bond Formations: A Decade Update
2005 Standout
A Decade of Raman Spectroscopy in Art and Archaeology
2007 Standout
Behavior of Electron Density Functions in Molecular Interactions
1998
Femtosecond vibrational transition-state dynamics in a chemical reaction
1992 StandoutNobel
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
1998 StandoutNobel
On the parameterization of the local correlation functional. What is Becke-3-LYP?
1997
Core–core and core–valence correlation
1988
Density functional theory and molecular clusters
1995
Visible absorption and magnetic-rotation spectroscopy of 1CH2: Analysis of the 1A1 state and the 1A1–3B1 coupling
1987
The ν2 fundamental band of triplet CH2
1986
Contrasting mechanism of the hydration of carbon suboxide and ketene. A theoretical study
2000
Photoionization mass spectrometric studies of SiHn (n=1–4)
1987
The photochemical dynamics of the A 2A2 state of chlorine dioxide
1991
The Halogen Bond
2016 Standout
A new method of calculation of Franck–Condon factors which includes allowance for anharmonicity and the Duschinsky effect: Simulation of the He I photoelectron spectrum of ClO2
2000
On the contributions of van der Waals interactions to vibrational level mixing. Torsion–vibration coupling in p-fluorotoluene
1987
Concerning zero-point vibrational energy corrections to electronic energies
1991
Color center laser spectroscopy of vibrationally excited C2H
1987 StandoutNobel
Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Mo/ller–Plesset zero-point energies
1995 StandoutNobel
Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
1995 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Resonant two-photon ionization spectra of the van der Waals complexes: C6H5X⋅⋅⋅N2 (X=F, Cl, Br)
1996
Difference frequency laser spectroscopy of the ν3 fundamental band of NH+2
1989 StandoutNobel
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
1997 StandoutNobel
Structures and Spectroscopic Characteristics of 5,6-Dihydro-6-thymyl and 5,6-Dihydro-5-thymyl Radicals by an Integrated Quantum Mechanical Approach Including Electronic, Vibrational, and Solvent Effects
1998
Carbenes: Synthesis, properties, and organometallic chemistry
2008
Difference-frequency laser spectroscopy of the 3ν2+ν3 band of C2H
1993
Structure, epr parameters, and reactivity of organic free radicals from a density functional approach
1995
Correlation-consistent configuration interaction: Accurate bond dissociation energies from simple wave functions
1988
Picosecond photofragment spectroscopy. I. Microcanonical state-to-state rates of the reaction NCNO→CN+NO
1987 StandoutNobel
Interaction of water and dichlorine in the gas phase: An investigation of H2O⋯Cl2 by rotational spectroscopy and ab initio calculations
2001
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Thermochemistry of CHn, SiHn (n=0–4), and the cations SiH+, SiH2+, and SiH3+: A converged quantum mechanical approach
1992
Works of Per Jensen being referenced
The potential surface and stretching frequencies of X 3B1 methylene (CH2) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian
1988
Determination of the B0 constant of C6H6
1980
An ab initio study of the rotation—vibration energy levels of GeH2 in the ā3B1 state
1985
The geometry and the inversion potential function of formaldehyde in the A and A electronic states
1982
Water structure in polyethylene glycols for preservation of wooden artefacts. A NIR-FT-Raman spectroscopic investigation
2004
An a b i n i t i o calculation of the stretching energies for the HF dimer
1990
The application of the nonrigid bender Hamiltonian to a quasilinear molecule
1983
Molecular Symmetry and Spectroscopy
1999
A new Morse-oscillator based Hamiltonian for H3+: Extension to H2D+ and D2H+
1986
Vibro-rotational analysis of Si2C from an ab initio potential energy surface. A comparison between perturbative and variational methods
1992
The equilibrium geometry, potential function, and rotation-vibration energies of CH2 in the X 3B1 ground state
1982
An ab initio calculation of the rotation-vibration energies of the state of CCH using the nonrigid bender Hamiltonian
1986
An ab initio study of the hydrogen chloride dimer: The potential energy surface and the characterization of the stationary points
1991
A refined potential surface for the X 3B1 electronic state of methylene CH2
1983
The development of a new Morse-oscillator based rotation-vibration Hamiltonian for H3+
1985
Determination of A0 for CH335Cl and CH337Cl from the ν4 infrared and Raman bands
1981
An a b i n i t i o calculation of ν1 and ν3 for triplet methylene (X 3B1 CH2) and the determination of the vibrationless singlet–triplet splitting T e(a 1A1)
1987
PH3 revisited: Theoretical transition moments for the vibrational transitions below 7000 cm - 1
2008
The potential surface of X 3B1 methylene (CH2) and the singlet–triplet splitting
1986
An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian
1987
The infrared spectrum of carbon suboxide in the ν6 fundamental region: Experimental observation and semirigid bender analysis
1986
A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule
1994
A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules
1988
An a b i n i t i o determination of the potential-energy surfaces and rotation–vibration energy levels of methylene in the lowest triplet and singlet states and the singlet–triplet splitting
1989
Potential energy surface and spectroscopic parameters of X ∼ 3 Σ - CNN
2004
Waterlogged archaeological wood—chemical changes by conservation and degradation
2006
The potential energy surface for the electronic ground state of the water molecule determined from experimental data using a variational approach
1989
A new Morse-oscillator based Hamiltonian for H3+: Calculation of line strengths
1986
Hamiltonians for the internal dynamics of triatomic molecules
1988