Citation Impact
Citing Papers
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
2012 Standout
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
2007
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Carbon Dioxide Capture: Prospects for New Materials
2010 Standout
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
2009 Standout
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
1992 Standout
Vacuum ultraviolet photoelectron spectroscopy of transient species
1980
Laser induced fluorescence spectrum of singlet methylene. Spectroscopy of the a~1A1 state
1978
Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions
1982
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
Photodissociation of formaldehyde in a molecular beam
1982 StandoutNobel
The ORCA quantum chemistry program package
2020 Standout
Enhanced Photoresponsive Ultrathin Graphitic-Phase C3N4Nanosheets for Bioimaging
2012 Standout
Structures of small carbon clusters: Cyclic ground state of C6
1986 StandoutNobel
30.4-nm He(II) photoelectron spectra of organic molecules
1980
Copper Active Sites in Biology
2014 Standout
Enumeration of the isomers of the gallium arsenide clusters (Ga As )
1988
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Thermal Decomposition of the Non-Interstitial Hydrides for the Storage and Production of Hydrogen
2004 Standout
Supramolecular Double-Helix Formation by Diastereoisomeric Conformations of Configurationally Enantiomeric Macrocycles
2016 StandoutNobel
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer
2018 Standout
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
Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine
1982
Ab initio scf and Ci study of the electronic structure of the trichlorine radical
1986
Challenges for Density Functional Theory
2011 Standout
Photodissociation Dynamics of C2H2, C2D2, and C2HD at 121.6 nm
1997
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
Aromatic Interactions by Molecular Tweezers and Clips in Chemical and Biological Systems
2012
Femtosecond pump–probe photoelectron spectroscopy of predissociative Rydberg states in acetylene
2000 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
The far-infrared laser magnetic resonance spectrum of the SiH radical and determination of ground state parameters
1984 StandoutNobel
Ab initio MRD-CI potential surfaces for the low-lying states of the NH+2 molecular ion
1979
Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of CH2CO into CH2 and CO
1989 StandoutNobel
A New Laboratory Source of Ozone and Its Potential Atmospheric Implications
1988 Science
Observation of the lowest 1Δu Rydberg state of acetylene by multiphoton ionization spectroscopy
1996
Structures of C4
1981 StandoutNobel
Strong Light-Matter Interactions in Heterostructures of Atomically Thin Films
2013 StandoutScienceNobel
Laser photoelectron spectroscopy of CH2−, and the singlet–triplet splitting in methylene
1981
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals
2017
Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinations
1985
Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splittinga)
1983
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Artificial Molecular Machines
2015 Standout
193.3 nm photodissociation of acetylene: Nascent state distribution of CCH radical studied by laser-induced fluorescence
1996
The rotational spectrum and hyperfine structure of the methylene radical CH2 studied by far-infrared laser magnetic resonance spectroscopy
1982
Aluminium, gallium and indium trihydrides. an IR matrix isolation and ab initio study
1994
Spectroscopy and dynamics of the Rydberg states of C 2 H 2 and their relevance to astrophysical photochemistry
1997
Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes
2007
Convergence of an improved CIPSI algorithm
1983
Femtosecond real-time probing of reactions. VIII. The bimolecular reaction Br+I2
1992 StandoutNobel
Allenes and computational chemistry: from bonding situations to reaction mechanisms
2014
π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium
2010 Standout
Density Functionals with Broad Applicability in Chemistry
2008 Standout
The predissociation of highly excited states in acetylene by time-resolved photoelectron spectroscopy
2003 StandoutNobel
(3+1) -resonantly enhanced multiphoton ionization-photoelectron spectroscopy of the (3d-4s) supercomplex of acetylene: The geometry of the E state revisited through experiment and theory
2003
Valence and core-shakeup photoelectron spectra of solid polyacetylene and related free model molecules
1992 StandoutNobel
Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
2012 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Dissociation dynamics of acetylene Rydberg states as a function of excited state lifetime
1998
Methylene singlet–triplet energy splitting by molecular beam photodissociation of ketene
1982 StandoutNobel
Difference frequency laser spectroscopy of the ν3 fundamental band of NH+2
1989 StandoutNobel
Features of the H2CO potential energy hypersurface pertinent to formaldehyde photodissociation
1981
Zero-kinetic-energy photoelectron spectroscopy from the A 1A u state of acetylene: Renner–Teller interactions in the trans-bending vibration of C2H+2 X 2Πu
1993
A Reevaluation of the Ozone Budget with HALOE UARS Data: No Evidence for the Ozone Deficit
1995 StandoutScienceNobel
The threshold for photodissociation of ketene into CH2(1A1) and the CH2(1A1—3B1) energy separation
1978
Difference-frequency laser spectroscopy of the 3ν2+ν3 band of C2H
1993
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
Impact of ligands on CO2 adsorption in metal-organic frameworks: First principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring
2009
First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials
1984 StandoutNobel
Carbon Dioxide Capture in Metal–Organic Frameworks
2011 Standout
Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques
1978
B2(BO)22- Diboronyl Diborene: A Linear Molecule with a Triple Boron−Boron Bond
2008
Electronic structure of small GaAs clusters
1991 StandoutNobel
Photofragment emission yield spectroscopy of acetylene in the D 1Πu, Ẽ 1A, and F 1Σu+ states by vacuum ultraviolet and infrared vacuum ultraviolet double-resonance laser excitations
2002
Gold(I)-Catalyzed Activation of Alkynes for the Construction of Molecular Complexity
2015 Standout
Nonadiabatic treatment of the intensity distribution in the V–N bands of ethylene
1982
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
2005 Standout
Porous Anodic Aluminum Oxide: Anodization and Templated Synthesis of Functional Nanostructures
2014 Standout
Works of Miljenko Perić being referenced
Ab initio calculation of the potential surfaces for low-lying valence electronic states of the C2H radical
1989
Ab initio treatment of the Renner-Teller effect for the X 2 B 1 and A 2 A 1 electronic states of NH2
1981
AB initio vibrational analysis of the Schumann—Runge bands and the neighboring absorption region of molecular oxygen
1976
Ab initio investigation of the vibronic structure in the C2H spectrum: Spin-orbit splitting of the vibronic levels
1991
Theoretical study of the U.V. spectrum of acetylene
1985
Ab initioCI study of the vibrational structure of the 11Σ−(11A″)←Xand 11Δ (21A′, 21A″)←Xelectronic transitions in HCN and DCN
1988
Theoretical study of the U.V. spectrum of acetylene
1987
A theoretical study of the lowest2B1,2A1and2B2electronic states in H2S+and a comparison with corresponding states in related systems
1980
Theoretical spectroscopy and its impact on experiment
2008
Ab initioinvestigation of the vibronic structure of the C2H spectrum
1990
Ab initio study of the Renner-Teller effect in 1Δg state of CH2
1984
Analysis and predictions of the vibronic spectrum of the ethynyl radical C2H by ab initio methods
1992
Ab initiotreatment of the Renner-Teller effect and application to various AH2and HAB molecules
1985
Theoretical study of the U.V. spectrum of acetylene
1984
Ab initio investigation of the Renner–Teller effect in the X 2Πu electronic state of C2H+2
1995
Ab initio study of the vibronic and spin–orbit coupling in the X 2Πu state of C2H + 2
1995
Ab Initio Study of the Electronic Spectrum of B2H2
1997
Ab initio investigation of the vibronic structure in the C2H spectrum: Calculation of vibronic energies and wavefunctions for various isotopomers
1991
Abinitio calculation of the vibrational structure in the electronic spectra of HCN and DCN between 1700 and 2000 Å
1977
Ab initio investigation of the vibronic structure and the spin–orbit coupling in the state of C2D2+
1998
Ab initioinvestigation of the vibronic structure of the C2H spectrum
1990
Calculation of wavefunctions and frequencies for noninfinitesimal vibrations
1979
Nature of Galvanoluminescence of Oxide Films Formed by Aluminum Anodization in Inorganic Electrolytes
2007
Ab initio investigation of the vibronic structure of the C2H spectrum: Computation of the vibronically averaged values for the hyperfine coupling constants
1991
Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states
1991
Ab initio CI calculation of the band structure in the A2B1–X2A1 electronic transition of BH2
1981
A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host−Guest Systems
2005
Calculation of the electron affinity and 1A1-3B1T0 value of methylene using the ab initio MRD CI method for a large AO basis
1978
Ab initio study of the 2Πu electronic state of the AlH2 radical
1984