Christof Hättig
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(Suggest an Edit or Addition)Christof Hättig's Published Works
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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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