Christof Hättig

Christof Hättig's AcademicInfluence.com Rankings

Christof Hättig

Computer Science

#9323

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#9796

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Machine Learning

#4048

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#4097

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Artificial Intelligence

#4387

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#4448

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Database

#6293

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#6525

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Computer Science

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Christof Hättig's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations (2002) (1468)
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation (2000) (1124)
The Dalton quantum chemistry program system (2013) (1066)
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr (2005) (515)
Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy (1998) (445)
Turbomole (2014) (431)
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn (2007) (428)
Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation (2003) (395)
Explicitly correlated electrons in molecules. (2012) (381)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations (2020) (341)
Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation (2002) (339)
Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation (2003) (312)
Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2) (2005) (301)
Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer processes. (2005) (246)
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states. (2008) (234)
Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12. (2010) (228)
Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation. (2006) (195)
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets (2007) (193)
Coupled-cluster theory with simplified linear-r(12) corrections: the CCSD(R12) model. (2005) (159)
Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. (2003) (155)
Excited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces. (2005) (152)
Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data. (2013) (144)
Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. (2006) (119)
Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions (1998) (119)
Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory (1997) (117)
Distributed polarizabilities using the topological theory of atoms in molecules (1994) (113)
The accuracy of ab initio molecular geometries for systems containing second-row atoms. (2005) (112)
A diagonal orbital-invariant explicitly-correlated coupled-cluster method (2008) (111)
Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory (1998) (102)
Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene (2002) (100)
On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile. (2004) (97)
Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole. (2006) (92)
A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies. (2013) (89)
The MP2‐F12 method in the TURBOMOLE program package (2011) (88)
Gauge invariant coupled cluster response theory (1999) (87)
Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level. (2007) (85)
Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals. (2011) (83)
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution (2005) (82)
Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations (1999) (82)
Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals (1998) (77)
Local pair natural orbitals for excited states. (2011) (75)
Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs. (2011) (74)
PERI-CC2: A Polarizable Embedded RI-CC2 Method. (2012) (71)
The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study (2011) (70)
The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2 (1999) (68)
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems. (2014) (66)
Inclusion of the (T) triples correction into the linear‐r12 corrected coupled‐cluster model CCSD(R12) (2006) (64)
Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon (2004) (64)
Correlated frequency-dependent electronic first hyperpolarizability of small push–pull conjugated chains (2000) (63)
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques. (2016) (62)
Gauge-origin independent magneto-optical activity within coupled cluster response theory (2000) (60)
The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients (2002) (58)
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory (2010) (57)
Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation (1995) (56)
A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients (2003) (55)
Cauchy moments and dispersion coefficients using coupled cluster linear response theory (1997) (55)
A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs† (2013) (54)
Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation. (2012) (54)
First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis (2002) (52)
Intramolecular charge-transfer mechanism in quinolidines: the role of the amino twist angle. (2006) (50)
Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3 (2003) (49)
A pair natural orbital based implementation of ADC(2)-x: Perspectives and challenges for response methods for singly and doubly excited states in large molecules (2014) (47)
Coupled-cluster response theory with linear-r12 corrections: the CC2-R12 model for excitation energies. (2006) (45)
High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results. (2006) (45)
TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients for the halogen anions F−, Cl−, Br− and I− (1998) (45)
Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements. (2012) (44)
Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals (2000) (44)
The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients (1999) (44)
Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2 (1999) (42)
Pair natural orbitals in explicitly correlated second-order moller-plesset theory (2013) (40)
Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): a combined experimental and theoretical study. (2009) (38)
Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory (1998) (38)
Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions (1997) (37)
OPEP: A tool for the optimal partitioning of electric properties (2003) (37)
A pair natural orbital based implementation of CCSD excitation energies within the framework of linear response theory. (2018) (37)
Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon (1998) (36)
Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2, and CH4 (1998) (36)
COUPLED CLUSTER INVESTIGATION OF THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF H2, N2, C2H2, AND CH4 (1998) (36)
Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies (1996) (36)
Explicitly Correlated Coupled-Cluster Theory (2010) (35)
Extensions of r12 corrections to CC2-R12 for excited states. (2006) (35)
Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space (2000) (35)
Ab initio study of the electric-field-gradient-induced birefringence of a polar molecule: CO (2000) (34)
Formic Acid‐Assisted Selective Hydrogenolysis of 5‐Hydroxymethylfurfural to 2,5‐Dimethylfuran over Bifunctional Pd Nanoparticles Supported on N‐Doped Mesoporous Carbon (2020) (33)
Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne (2010) (33)
Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory (1999) (32)
Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas (2003) (31)
Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals. (2011) (31)
Accuracy of Explicitly Correlated Local PNO-CCSD(T). (2017) (29)
Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model. (2007) (29)
Transferability of topologically partitioned polarizabilities: the case of n-alkanes (1996) (29)
Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants. (2013) (29)
Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals (1998) (28)
CC3 triplet excitation energies using an explicit spin coupled excitation space (2001) (27)
The PNO–MP2 gradient and its application to molecular geometry optimisations (2017) (27)
The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3 (2004) (27)
Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions. (2009) (27)
Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions (1996) (27)
TDMP2 calculation of dynamic multipole polarizabilities and dispersion coefficients of the triplebonded molecules CO, N2, CN−, and NO+ (1996) (27)
Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation. (2012) (26)
Photophysics of the Trp-Gly Dipeptide: Role of Electron and Proton Transfer Processes for Efficient Excited-State Deactivation (2009) (26)
Linear response CC2 triplet excitation energies (2000) (26)
Bidentate cycloimidate palladium complexes with aliphatic and aromatic anagostic bonds. (2014) (26)
Quartic scaling analytical gradients of scaled opposite-spin CC2 (2012) (25)
A Density Functional Study of the Methanol Synthesis at an Oxygen Vacancy on the Polar ZnO(0001̅) Surface (2009) (24)
Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions (1994) (24)
CC 2 excitation energy calculations on la of the identity approximation (2000) (24)
Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets. (2009) (23)
Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(0001) by ab initio calculations. (2012) (23)
Dispersion formulas for hyperpolarizability averages (1998) (22)
Microwave and theoretical investigation of the internal rotation in m-cresol. (2006) (22)
Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules (1996) (22)
Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory (1998) (21)
Coupled cluster calculations of Verdet constants (1997) (21)
Femtosecond pump/probe photoelectron spectroscopy of isolated C60 negative ions. (2006) (21)
THE ELECTRIC-FIELD-GRADIENT-INDUCED BIREFRINGENCE OF HELIUM, NEON, ARGON, AND SF6 (1999) (21)
Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: comparison between coupled-cluster and time-dependent density functional theory calculations and experiments. (2006) (20)
A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH (1998) (20)
Preferential pathways for light-trapping involving beta-ligated chlorophylls. (2009) (19)
Investigation of interstitial hydrogen and related defects in ZnO. (2012) (19)
Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum] (2008) (19)
On the internal rotations in p-cresol in its ground and first electronically excited states. (2007) (19)
Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models. (2009) (17)
Accurate Nonlinear Optical Properties for Small Molecules (2006) (17)
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution. (2018) (17)
Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants. (2014) (16)
The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions. (2004) (15)
COSMO-RI-ADC(2) excitation energies and excited state gradients. (2018) (13)
A combined experimental and computational study on the adsorption and reactions of NO on rutile TiO2. (2013) (13)
Accurate coupled cluster calculations of the reaction barrier heights of two CH3* + CH4 reactions. (2009) (12)
Density dependence of electric properties of binary mixtures of inert gases (2006) (12)
Toward assessment of density functionals for vibronic coupling in two‐photon absorption: A case study of 4‐nitroaniline (2015) (12)
Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3 (2004) (12)
Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States. (2016) (12)
Analytic Molecular Hessian Calculations for CC2 and MP2 Combined with the Resolution of Identity Approximation. (2013) (12)
Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals. (2017) (12)
Influence of biomass torrefaction parameters on fast pyrolysis products under flame-equivalent conditions (2018) (11)
Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations. (2015) (11)
Ultrafast Dynamics of a Triazene: Excited-State Pathways and the Impact of Binding to the Minor Groove of DNA and Further Biomolecular Systems. (2017) (11)
Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level (2010) (11)
On the calculation of derivatives for Coulomb-type interaction energies and general anisotropic pair potentials (1997) (10)
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets. (2007) (10)
Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation. (2014) (10)
The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3 (2005) (9)
Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3. (2005) (9)
Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation. (2015) (9)
Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2). (2018) (9)
Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” [J. Chem. Phys. 107, 10823 (1997)] (1998) (9)
Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. (2016) (8)
Dispersion coefficients for polarizabilities and first and second hyperpolarizabilities using full configuration interaction theory (1999) (8)
Erratum to: ``Coupled cluster calculations of Verdet constants'' [Chem. Phys. Lett. 281 (1997) 445] (1998) (8)
Ab Initio Theory for Accurate Spectroscopic Constants and Molecular Properties (2011) (8)
Beyond Hartree-Fock: MP2 and Coupled-Cluster Methods for Large Systems (2006) (8)
How Nitrogen Doping Affects Hydrogen Spillover on Carbon-Supported Pd Nanoparticles: New Insights from DFT (2021) (8)
Theoretical Study on Noncovalent Interactions in the Carbon Nanotube–Formic Acid Dimer System (2014) (7)
Anchoring of palladium nanoparticles on N-doped mesoporous carbon. (2020) (7)
Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory. (2020) (7)
Electronic Structure: Hartree-Fock and Correlation Methods (2009) (6)
Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2. (2018) (6)
Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties (2010) (6)
Estimate of the experimental static hyperpolarizability of neon based on coupled cluster response calculations (1998) (5)
A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters. (2019) (5)
Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding. (2020) (5)
Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N2 on the rutile (110) surface. (2012) (5)
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics. (2020) (5)
Comment on `Efficient calculation of canonical MP2 energies' [P. Pulay, S. Saebø, K. Wolinski, Chem. Phys. Lett. 344 (2001) 543–552] (2002) (5)
Dispersion formulas for the second hyperpolarizability components γ||, γ⊥ and γK (1998) (4)
How a linear triazene photoisomerizes in a volume-conserving fashion. (2018) (4)
Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study. (2020) (4)
Origin-independent two-photon circular dichroism calculations in coupled cluster theory. (2016) (4)
Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques. (2020) (4)
Structure and Reactivity of Pristine and Reduced Spinel CoFe2O4 (001)/(100) Surfaces (2021) (3)
Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3 (2005) (3)
Comparison of Reaction Field Schemes for Coupling Continuum Solvation Models with Wavefunction Methods for Excitation Energies. (2020) (3)
Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution. (2021) (2)
Comment on “Response to ‘Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” ’ ” [J. Chem. Phys. 109, 9201 (1998)] (1998) (2)
Oxidation of 2-Propanol by Peroxo Titanium Complexes: A Combined Experimental and Theoretical Study (2010) (2)
Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives. (2019) (2)
Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method. (2021) (2)
Correction: A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters. (2020) (2)
Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations. (2022) (2)
Calculation of total photoabsorption cross sections of Ar, Kr, N2 and CO (1997) (2)
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants (2021) (2)
Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(3P)) (2019) (2)
Prediction of acid pKa values in the solvent acetone based on COSMO‐RS (2022) (1)
Tracing absorption and emission characteristics of halogen-bonded ion pairs involving halogenated imidazolium species. (2021) (1)
Investigation of redox-responsive coatings for zinc corrosion protection (2015) (1)
Publisher’s Note: “A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients” [J. Chem. Phys. 118, 2985 (2003)] (2003) (1)
Activation of Molecular O2 on CoFe2O4 (001) Surfaces: An Embedded Cluster Study (2021) (1)
Interactions of water and short-chain alcohols with CoFe2O4(001) surfaces at low coverages. (2022) (0)
Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study. (2023) (0)
Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding. (2022) (0)
Computational investigation of explicit solvent effects and specific interactions of hydroxypyrene photoacids in acetone, DMSO, and water. (2023) (0)
Correction to Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States. (2017) (0)
Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2. (2022) (0)
Solvation Effects on Electronic Excited States and Spectroscopy (2019) (0)
Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation. (2020) (0)
Werner Kutzelnigg (1933 – 2019) (2020) (0)
Institute for Advanced Simulation Electronic Structure : Hartree-Fock and Correlation Methods (2009) (0)
Editorial (2013) (0)

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What Schools Are Affiliated With Christof Hättig?

Christof Hättig is affiliated with the following schools:

Ruhr University Bochum
Technical University of Munich

Christof Hättig's Academic­Influence.com Rankings

Why Is Christof Hättig Influential?

Christof Hättig's Published Works

Published Works

What Schools Are Affiliated With Christof Hättig?

Christof Hättig's AcademicInfluence.com Rankings