Standout Papers
Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
Formylglycine-generating enzyme binds substrate directly at a mononuclear Cu(I) center to initiate O 2 activation
2019 StandoutNobel
Multiwfn: A multifunctional wavefunction analyzer
2011 Standout
[1] Electronic absorption spectroscopy of copper proteins
1993
cclib: A library for package‐independent computational chemistry algorithms
2007 Standout
Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
2008
On the Importance of Electron Correlation Effects for the π‐π Interactions in Cyclophanes
2004
Accurate description of van der Waals complexes by density functional theory including empirical corrections
2004 Standout
Density Functional Studies of the Ground- and Excited-State Potential-Energy Curves of Stilbenecis-trans Isomerization
2002
Highly efficient organic light-emitting diodes from delayed fluorescence
2012 StandoutNature
Treating dispersion effects in extended systems by hybrid MP2:DFT calculations—protonation of isobutene in zeolite ferrierite
2006
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
2007
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
2007
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
2006 Standout
Perovskite–fullerene hybrid materials suppress hysteresis in planar diodes
2015
Effect of the damping function in dispersion corrected density functional theory
2011 Standout
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Destiny of Transient Phosphenium Ions Generated from the Addition of Electrophiles to Phosphaalkenes: Intramolecular C−H Activation, Donor−Acceptor Formation, and Linear Oligomerization
2004
The Effect of Microsolvation on E2 and SN2 Reactions: Theoretical Study of the Model System F− + C2H5F + nHF
1996
Density-functional thermochemistry. III. The role of exact exchange
1993 Standout
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
2015
Precise density-functional method for periodic structures
1991
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory
2018
Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance
1999
The origin of relativistic effects of atomic orbitals
1989
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
Theoretical Study of 13C and 17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals
1996
Analytic second derivatives of molecular energies: a density functional implementation
1997
Efficient and accurate expansion methods for molecules in local density models
1982
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
2009
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
Origin of the Hydridic 1H NMR Chemical Shift in Low-Valent Transition-Metal Hydrides
1996
Density-functional-theory response-property calculations with accurate exchange-correlation potentials
1998
A new model for calculating atomic charges in molecules
1978
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides
2016
A Simple Relativistic Correction to the Nuclear Spin−Spin Coupling Constant
1999
On the nature of the first excited states of the uranyl ion
1984
The electronic structure and stability of CH+5 and CH−5
1970
The ORCA quantum chemistry program package
2020 Standout
Electron Density Distribution in Diphosphenes and the Nature of the Phosphorus−Phosphorus Double Bond: Experimental and Theoretical Studies
1997
The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT
1995
The [2+2] Addition of Ethylene to Metal−Ligand Multiple Bonds: A Density Functional Study of Mo(E)OCl2
1998
An overlap fitted chain of spheres exchange method
2011
Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
2001 StandoutScience
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
2019
Valence bond description of antiferromagnetic coupling in transition metal dimers
1981 Standout
Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach
1999
CH3• Is Planar Due to H−H Steric Repulsion. Theoretical Study of MH3• and MH3Cl (M = C, Si, Ge, Sn)
1996
The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−
1977
Near hartree-fock energy and equilibrium geometry of CH+5
1970
The first x-ray structure determination of a -phosphaethylene: -2-phenyl-1-(2,4,6-tri-t-butylphenyl)phosphaethylene
1985
Practical Aspects of Computational Chemistry
2009
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
2013
Mapping of Functional Groups in Metal-Organic Frameworks
2013 StandoutScienceNobel
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
2011 StandoutNobel
Polynuclear metal carbonyl compounds and chemisorption of co on transition metal surfaces
1976 StandoutNobel
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
1996 Standout
On the first principles Hartree—Fock and local density pseudopotentials
1978
A perturbation theory approach to relativistic calculations
1978
On the calculation of bonding energies by the Hartree Fock Slater method
1977
Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling
1998
Numerical integration for polyatomic systems
1992 Standout
The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
1996 Standout
A new computational approach to Slater’s SCF–Xα equation
1975
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
1976 Standout
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials
2018
Projector augmented-wave method
1994 Standout
A solid state approach to the electronic structure of molecules: Self-consistent pseudopotential calculation of O2
1979
A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method
1987
Ground- and excited-state properties of LiF in the local-density formalism
1977
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
2009
An efficient local coupled cluster method for accurate thermochemistry of large systems
2011
The calculation of 77Se chemical shifts using gauge including atomic orbitals and density functional theory
1996
Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior
1996
On the calculation of bonding energies by the Hartree Fock Slater method
1977 Standout
Noncovalent Interactions: A Challenge for Experiment and Theory
1999 Standout
On the calculation of multiplet energies by the hartree-fock-slater method
1977
A relativistic lcao hartree-fock-slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U, Np AND Pu
1988
First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids
1979
Niederkoordinierte Phosphor‐Verbindungen. 42. Trennung und röntgenographische Strukturbestimmung der E,Z‐Isomeren des 2,4,6‐Tri(tert.butyl)phenyl‐phenylmethylenphosphans
1986
Detailed Spectroscopic and Theoretical Studies on [Fe(EDTA)(O2)]3-: Electronic Structure of the Side-on Ferric−Peroxide Bond and Its Relevance to Reactivity
1998
Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds
2000
Atomic charges from modified Voronoi polyhedra
2001
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
1995
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
2008
Density Functional Studies on N-Methylacetamide−Water Complexes
1996
Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations
2004
Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin
1999
The implementation of analytical energy gradients based on a quasi‐relativistic density functional method: The application to metal carbonyls
1995
From ultrasoft pseudopotentials to the projector augmented-wave method
1999 Standout
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
1990 Standout
Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
1998
Structure and binding energies of the porphine dimer
2007
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
2009 Standout
A possible tetracoordinated three-center bound configuration of the methane radical cation, CH4±
1971 StandoutNobel
The path of chemical reactions - the IRC approach
1981 StandoutNobel
A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure
2020
In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes
2016
Phosphinidine-Palladium Complexes for the Polymerization and Oligomerization of Ethylene
2002
Implementation of time-dependent density functional response equations
1999
Preparation of Sterically Protected 3,4-Bis(phosphinidene)cyclobutenes and Their Isomerism
1990
Atomic reference energies for density functional calculations
1997
Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
1999
A Carbene•Phosphinidene Adduct: “Phosphaalkene”
1997
Density Functional Calculations for Atoms, Molecules and Clusters
1980
A BSSE-free SCF algorithm for intermolecular interactions. III. Generalization for three-body systems and for using bond functions
1996
Chemistry with ADF
2001 Standout
Calculation of 125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory
1997
Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals
2015 StandoutScience
Theoretical structures for protonated methane and protonated ethane
1970 StandoutNobel
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
2013 StandoutNobel
The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers
1999
Carbene−Pnictinidene Adducts
1997
The determination of intrinsic reaction coordinates by density functional theory
1994
Ground-state electronic properties of diamond in the local-density formalism
1977
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
2013
Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O 2
1981 Standout
Monomer geometry relaxation and the basis set superposition error
1992
Spin-orbit interaction in the excited states of the dihalogen ions F+2, Cl+2 and Br+2
1987
Fitting the Coulomb potential variationally in linear-combination-of-atomic-orbitals density-functional calculations
1982
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
2013
Density-functional exchange-energy approximation with correct asymptotic behavior
1988 Standout
Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method
1996
What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
1999 Nobel
Acyl‐ und Alkylidenphosphane. XXIX. Molekül‐ und Kristallstruktur des Orthorhombischen (Diphenylmethyliden)mesitylphosphans
1986
Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes
2007
Dissociation Energies, Vibrational Frequencies, and 13C NMR Chemical Shifts of the 18-Electron Species [M(CO)6]n (M = Hf−Ir, Mo, Tc, Ru, Cr, Mn, Fe). A Density Functional Study
1997
Confined acids catalyze asymmetric single aldolizations of acetaldehyde enolates
2018 StandoutScienceNobel
On some approximations in applications of Xα theory
1979
A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. II. Application to the molecular structure and bond dissociation energies of transition metal carbonyls and related complexes
1996
Semiconductor Charge Densities with Hard-Core and Soft-Core Pseudopotentials
1979
A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems
1999
Relativistic linear combination of Gaussian-type orbitals density functional method based on a two-component formalism with external field projectors
1990
Calculation of harmonic frequencies and harmonic force fields by the hartree-fock-slater method
1988
High Oxidation State Multiple Metal−Carbon Bonds
2001 StandoutNobel
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
1998
Molecular cluster theory for chemisorption of first row atoms on nickel (100) surfaces
1976
Solution of the Hartree–Fock equations for polyatomic molecules by a pseudospectral method
1987
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2024 Standout
Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?
1996
On first-row diatomic molecules and local density models
1979
Property-optimized Gaussian basis sets for molecular response calculations
2010 Standout
Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory
1986
Structure of protonated thioformaldehyde
1979 StandoutNobel
Three‐dimensional numerical integration for electronic structure calculations
1988
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
2015
The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation
1996
π-Bonding and the Lone Pair Effect in Multiple Bonds Involving Heavier Main Group Elements: Developments in the New Millennium
2010 Standout
Self-interaction correction to density-functional approximations for many-electron systems
1981 Standout
A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO
1993
Alkene and Alkyne Reactivity over a Metal−Oxo Surface Modeled by Calix[4]arene−Tungsten(IV): Formation of 1-Metallacyclopropene and Alkylidene Complexes
2000
Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study
2006
Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules
1997
A near-linear scaling equation of motion coupled cluster method for ionized states
2018
A Quantum Chemical View of Density Functional Theory
1997
Location of saddle points and minimum energy paths by a constrained simplex optimization procedure
1979
First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms
1978
Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation
1997
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Activation of olefins via asymmetric Brønsted acid catalysis
2018 StandoutScienceNobel
A Theoretical Study of 31P and 95Mo NMR Chemical Shifts in M(CO)5PR3 (M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) Based on Density Functional Theory and Gauge-Including Atomic Orbitals
1998
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations
1999
Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low-Lying States of Formaldehyde
1970
Quantum Mechanical Continuum Solvation Models
2005 Standout
Application of time-dependent density functional response theory to Raman scattering
1996
Comparison of two efficient approximate Hartee–Fock approaches
2009
Ground-state properties of crystalline silicon in a density-functional pseudopotential approach
1980
Nature of the Three-Electron Bond in H2S∴SH2+
1998
Design and control of gas diffusion process in a nanoporous soft crystal
2019 StandoutScienceNobel
Computer Design of Living Olefin Polymerization Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study
1998
Application of density functional theory to infrared absorption intensity calculations on main group molecules
1992
The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4)
1996
An investigation of definitions of the charge on an atom in a molecule
1968
Relativistic effects on bonding
1981
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
2008 Standout
Synthesis and structures of E- and Z-phosphaethylenes
1988
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
2006
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
2017 StandoutScience
Generalization of Slater’s transition state concept
1975
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
1980 Standout
The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study
1997
An implementation of the coupled perturbed Kohn-Sham equations: perturbation due to nuclear displacements
1997
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
2019
Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment
2000
Optimization of molecular structures by self-consistent and nonlocal density-functional theory
1991
A Density Functional Study of the Optical Spectra and Nonlinear Optical Properties of Heteroleptic Tetrapyrrole Sandwich Complexes: The Porphyrinato−Porphyrazinato−Zirconium(IV) Complex as a Case Study
1999
Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes
1997
The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration
1988
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
2015
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study
2006
The equilibrium geometry and electronic structure of the CH5 cation calculated with CNDO
1970
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
2016
Force calculations in the density functional formalism
1981
Chemical reactivity indexes in density functional theory
1999
Geometry optimizations in the zero order regular approximation for relativistic effects
1999 Standout
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
2009
Basis-set-free local density-functional calculations of geometries of polyatomic molecules
1993
Relativistic regular two-component Hamiltonians
1993 Standout
Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory
1997
Works of P. Ros being referenced
Relativistic effects on deformation densities
1980
Non-empirical molecular orbital calculations on the protonation of carbon monoxide
1969
Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules
1973
Comparison of Charge Densities and Pseudo Charge Densities forSi 2
1978
Synthesis and structure of aryl-substituted phospha-alkenes
1984
Transition Probabilities in the CuCl 4 2? -Complex
1966
Hartree-Fock-Slater calculations on the charge distribution and ligand 1s binding energy shifts in carbonyl complexes
1975
The electronic structure of transition metal carbonyl complexes
1975
Level ordering in ferrocence. A comparision between the hartree-fock-slater and hartree-fock models
1973
A Theoretical study of the interaction of ethylene with transition metal complexes
1972
Self-consistent molecular Hartree-Fock-Slater calculations
1975
Basis-set effects in the quantum-mechanical description of transition-metal complexes
1980
A perturbation theory approach to relativistic calculations
1979
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
1973 Standout
Retention and inversion in bimolecular substitution reactions of methane
1969
Nonempirical Molecular-Orbital Calculations for Protonated Formaldehyde, Acetaldehyde, and Formic Acid
1968
Molecular Orbital Calculations on Copper Chloride Complexes
1966