Citation Impact
Citing Papers
Palladium‐Catalyzed Cross‐Coupling Reactions in Total Synthesis
2005 Standout
Dynamic Covalent Chemistry
2002 StandoutNobel
Extreme Ultraviolet Fourier-Transform Spectroscopy with High Order Harmonics
2005 StandoutNobel
Imaging an aligned polyatomic molecule with laser-induced electron diffraction
2015
Diffractive Imaging of C 60
2019 StandoutNobel
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
2005 Standout
Hindered Aryllithium Reagents as Partners in Palladium‐Catalyzed Cross‐Coupling: Synthesis of Tri‐ and Tetra‐ortho‐Substituted Biaryls under Ambient Conditions
2013 StandoutNobel
Chirality Recognition between Neutral Molecules in the Gas Phase
2008
Phosphoramidites: Privileged Ligands in Asymmetric Catalysis
2010 StandoutNobel
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
2003
Influence of orbital symmetry on diffraction imaging with rescattering electron wave packets
2016
Reactive molecular collision calculations
1979
Subsurface oxide plays a critical role in CO 2 activation by Cu(111) surfaces to form chemisorbed CO 2 , the first step in reduction of CO 2
2017
Laser Femtochemistry
1988 StandoutScienceNobel
Die Vancomycin-Antibiotica und der Kampf gegen resistente Bakterien
1999
A theoretical study of the dissociation energy of BH using quadratic configuration interaction
1989 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
Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic-to-vibrational, rotational energy transfer and application to the quenching of the 3p state of sodium by hydrogen molecules
1994
Computer Simulation of Liquids
2017 Standout
Scalable and Highly Diastereo- and Enantioselective Catalytic Diels–Alder Reaction of α,β-Unsaturated Methyl Esters
2018 StandoutNobel
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
Effect of changing reagent energy. X. Vibrational threshold energies for alternative reaction paths HF(v)+D→F+HD and →H+DF
1978 StandoutNobel
On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic molecules
1995
Femtosecond Real-Time Probing of Reactions. 19. Nonlinear (DFWM) Techniques for Probing Transition States of Uni- and Bimolecular Reactions
1996 StandoutNobel
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte
2019 Standout
Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−
1988
Totalsynthese des Vancomycin-Aglycons – Teil 1: Synthese der Aminosäuren 4–7 und Aufbau des AB-COD-Ringgerüsts
1998
Resonance CARS overtones of NaH in a Na (3p) + H2 gas mixture
1991
Attosecond physics
2009 StandoutNobel
Gaussian-1 theory of molecular energies for second-row compounds
1990 StandoutNobel
Potential energy surface for the Li+HF→LiF+H reaction
1980
Totalsynthese des Vancomycin-Aglycons – Teil 3: letzte Schritte
1998
Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer
2000
Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa)
1992 StandoutNobel
Ground-state properties of alkali dimers and their cations (including the elements Li, Na, and K) from a b i n i t i o calculations with effective core polarization potentials
1984
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Aggregation-Induced Emission: Together We Shine, United We Soar!
2015 Standout
General atomic and molecular electronic structure system
1993 Standout
An efficient and near linear scaling pair natural orbital based local coupled cluster method
2013
Conceptual Density Functional Theory
2003 Standout
CO 2 electroreduction to ethylene via hydroxide-mediated copper catalysis at an abrupt interface
2018 StandoutScience
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
2008 StandoutNobel
Femtosecond wave packet spectroscopy: Coherences, the potential, and structural determination
1993 StandoutNobel
Molecular Collision Dynamics on Several Electronic States
1997
Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent?
1991
Reactive cross section as a function of reagent energy. II. H(D)+HBr(DBr)→H2(HD,D2)+Br
1981 StandoutNobel
Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of NCNO into NC and NO
1988 StandoutNobel
Toward reliable density functional methods without adjustable parameters: The PBE0 model
1999 Standout
Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals
1993
Photofragmentation dynamics of acetone of 193 nm: State distributions of the CH3 and CO fragments by time- and wavelength-resolved infrared emission
1986
Direct femtosecond observation of the transient intermediate in the α-cleavage reaction of (CH3)2CO to 2CH3+CO: Resolving the issue of concertedness
1995 StandoutNobel
Pseudopotential molecular-structure calculations for alkali-metal-atom–H 2
1985
A Self-Complexing [2]Catenane
2000 StandoutNobel
Derivative studies in configuration–interaction theory
1980 StandoutNobel
Theoretical study of the silicon–oxygen hydrides SiOHn (n=0–4) and SiOH+n (n=0–5): Dissociation energies, ionization energies, enthalpies of formation, and proton affinities
1993 StandoutNobel
Steric Retardation of SN2 Reactions in the Gas Phase and Solution
2004
The VUV photochemistry of radicals: C3H3and C2H5
2004
Numerical potential functions for diatomic molecules
1990
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
2007 StandoutNobel
Palladiumkatalysierte Kreuzkupplungen in der Totalsynthese
2005
An Experimental and Computational Study of the Electron Affinity of Boron Oxide
1997
The observation of the ν1 fundamental bands of HOSi+ and DOSi+
1989
Semiempirical potential surfaces for the alkali hydrogen-halide reactions
1979
Trajectory Studies of SN2 Nucleophilic Substitution. 7. F- + CH3Cl → FCH3 + Cl-
1998
Collisional energy transfer in Na(4p–3d)–He,H2 collisions
1993
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
1991
Unimolecular reaction rate theory for transition states of partial looseness. II. Implementation and analysis with applications to NO2 and C2H6 dissociations
1985 StandoutNobel
A theoretical ab initio SCF CI investigation of the Na + H2 reaction: The possibility of new photoreactive channels in the 4 eV region
1985
Molecular beam study of the hydrogen/hydrogen halide system: New results on the exchange reaction
1980
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
2008 StandoutNobel
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
1993
Der Stand der Totalsynthese zu Beginn des 21. Jahrhunderts
2000
Ab initio prediction of vibrational spectra: A database approach
1990
Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene
2020 StandoutNobel
Predictions of the rotational and vibrational spectra of SiF+, PO+, and NS+ by Mo/ller–Plesset perturbation theory
1988
Computer Simulation Studies of the Catalytic Mechanism of Human Aldose Reductase
2000 StandoutNobel
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
1985 Standout
Coupled electron pair calculations for R-C E molecules (E = N, P, As or Sb)
1992
Determination of the van der waals potential of H-HCl, -HBr and -HI from resolved orbiting resonance maxima in very low energy scattering
1979
CARS spectroscopy of the NaH2 collision complex: the nature of the Na(32P)H2 exciplex — ab initio calculations and experimental results
1990
Quantum Mechanical Continuum Solvation Models
2005 Standout
Study of the reaction dynamics of Li+HF, HCl by the crossed molecular beams method
1980 StandoutNobel
Molecular orbital predictions of the vibrational frequencies of some molecular ions
1985
Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methods
1979
Structure, epr parameters, and reactivity of organic free radicals from a density functional approach
1995
Force Constants of Molybdenum− and Tungsten−Pnictogen Triple Bonds
1996 StandoutNobel
Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks
1994
Cyclic [2]Pseudorotaxane Tetramers Consisting of Two Rigid Rods Threaded through Two Bis-Macrocycles: Copper(I)-Templated Synthesis and X-ray Structure Studies
2008 StandoutNobel
Z-Selective Copper-Catalyzed Asymmetric Allylic Alkylation with Grignard Reagents
2012 StandoutNobel
Nascent rotational quantum state distribution of NaH (NaD) from the reaction of Na*(4 2P) with H2, D2, and HD
1992
Reactive collision dynamics of Na*(4 2P)+H2 and HD: Experiment and theory
1992
Femtosecond real-time probing of reactions. I. The technique
1988 StandoutNobel
CARS investigations of quenching and photochemical reactions in the Na+H2 collision system
1992
Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
2003 StandoutNobel
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
2016
The silaformyl radical HSiO and its energetically lower-lying isomer SiOH
1985
Molecular beam scattering experiments on the abstraction and exchange reactions of deuterium atoms with the hydrogen halides HCl, HBr, and HI
1978
Works of Peter Botschwina being referenced
Combined jet relaxation and quantum chemical study of the pairing preferences of ethanol
2005
Bent valence excited states of CO2
1992
Ab initio vibration—rotation coupling constants and the equilibrium geometries of NCCN and CNCN
1991
Quantum chemical calculations of formyl radicals
1975
Spectroscopic properties of the cyanide ion calculated by SCEP CEPA
1985
Calculated Spectroscopic Constants and the Equilibrium Geometry of HCNH+
1994
Unrestricted Hartree—Fock calculation of force constants and vibrational frequencies of the HCO radical
1974
The equilibrium geometry and spectroscopic constants of cyanogen calculated by the single, double, and perturbative triple excitation coupled-cluster method
1993
A Theoretical Investigation of the Propargyl Radical and its Cation
1995
Anharmonic potential-energy surfaces, vibrational frequencies and infrared intensities calculated from highly correlated wavefunctions
1988
PNO-CEPA calculation of collinear potential energy barriers for thermoneutral exchange reactions
1977
Vibrational frequencies from anharmonic ab initio/empirical potential energy functions: Stretching vibrations of hydroisocyanic acid, phosphaethyne, isocyanoacetylene, and phosphabutadiyne
1983
A PNO-CI and CEPA investigation of unstable boron-nitrogen and boron-oxygen compounds
1978
An ab initio Calculation of the Force Constants, Vibrational Frequencies, and Equilibrium Geometry of HCP
1975
Spectroscopic properties of BH, BF, and HBF+ calculated by SCEP-CEPA
1986
Stationary points of the potential surface for the reaction F− + CH3Cl → FCH3 + Cl−: Results of large‐scale coupled cluster calculations
1997
Autoionization spectra of Li2 and the X2Σ+g ground state of Li+2: Experimental and theoretical investigations
1983
Spectroscopic properties of the hydroxonium ion calculated from scep cepa wavefunctions
1983
Theoretical calculations of the vibrational transition probabilities in hydrogen selenide
1988
Cyanoisocyanoacetylene, N≡C−C≡C−N≡C
1998
The equilibrium geometry of H2BF and H2BCl
1994
An a b i n i t i o calculation of spectroscopic properties of SiO and HOSi+
1985
Spectroscopic properties of CS and HCS+ from ab initio calculations
1985
Spectroscopic properties of CF+ calculated by SCEP-CEPA
1986
Ab initio spectroscopic constants and the equilibrium geometry of HCCF
1993
Force constants and equilibrium geometries in H2O2 and other small molecules containing an OH group
1976
Collisions of excited Na atoms with H2 molecules. I. A b i n i t i o potential energy surfaces and qualitative discussion of the quenching process
1981
Spectroscopic properties of the methyl radical calculated from UHF SCEP wavefunctions
1983
A PNO—CEPA calculation of the barrier height for the collinear atom exchange reaction Cl′ + HCl → Cl′H + Cl
1976
A PNO–CEPA calculation of the barrier height for the collinear atom exchange reaction H′+BrH→H′Br+H
1977
Large-scale ab initio calculations for C3
1994
An ab initio calculation of the force field and vibrational frequencies of H2 CNH
1974
Intermolecular interaction in an open-shell π-bound cationic complex: IR spectrum and coupled cluster calculations for C2H2+-Ar
2004
Coupled cluster calculations for the SN2 reaction Cl− + CH3Br → ClCH3 + Br−
2000
The saddle point of the nucleophilic substitution reaction Cl − + CH 3 Cl: results of large-scale coupled cluster calculations
1998