Henrik Koch
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Danish researcher, theoretical chemistry
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Chemistry
Henrik Koch's Degrees
- PhD Theoretical Chemistry Aarhus University
- Masters Chemistry Aarhus University
- Bachelors Chemistry Aarhus University
Why Is Henrik Koch Influential?
(Suggest an Edit or Addition)According to Wikipedia, Henrik Koch is a Danish scientist. His field is theoretical chemistry. He is Full Professor at Scuola Normale Superiore di Pisa in Italy. Education and professional career Koch received his Lic.scient. in theoretical chemistry from Aarhus University in Denmark in 1991. In 2002 he was appointed professor at the Natural Science Faculty at the Norwegian University of Science and Technology . From 2018 onward he is Full Professor at Scuola Normale Superiore di Pisa, and Adjunct Professor at NTNU.
Henrik Koch's Published Works
Published Works
- Basis-set convergence of correlated calculations on water (1997) (1856)
- Basis-set convergence in correlated calculations on Ne, N2, and H2O (1998) (1583)
- The second-order approximate coupled cluster singles and doubles model CC2 (1995) (1281)
- The Dalton quantum chemistry program system (2013) (1066)
- Coupled cluster response functions (1990) (879)
- Dalton, a molecular electronic structure program (2005) (649)
- Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O (1990) (484)
- Response functions in the CC3 iterative triple excitation model (1995) (451)
- The CC3 model: An iterative coupled cluster approach including connected triples (1997) (369)
- Reduced scaling in electronic structure calculations using Cholesky decompositions (2003) (347)
- Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions (1996) (235)
- Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models (1995) (213)
- Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications (1990) (207)
- Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory (1996) (201)
- Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies (1996) (199)
- Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function (1994) (197)
- Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties (1998) (184)
- Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory (1996) (175)
- Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene (1996) (165)
- The integral‐direct coupled cluster singles and doubles model (1996) (152)
- Dalton, a molecular electronic structure program, Release Dalton2011 (2011) (145)
- Accurate ab initio density fitting for multiconfigurational self-consistent field methods. (2008) (145)
- A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models (1997) (144)
- Origin invariant calculation of optical rotation without recourse to London orbitals (2004) (138)
- Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. (2015) (135)
- Fast noniterative orbital localization for large molecules. (2006) (125)
- Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption (2016) (119)
- Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory (1997) (117)
- Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene (2000) (117)
- THE BENZENE-ARGON COMPLEX : A GROUND AND EXCITED STATE AB INITIO STUDY (1998) (115)
- A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model (1994) (111)
- First-order one-electron properties in the integral-direct coupled cluster singles and doubles model (1997) (111)
- Calculation of frequency-dependent polarizabilities using coupled-cluster response theory (1994) (110)
- Coupled cluster response functions revisited (1997) (107)
- Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions. (2004) (96)
- The molecular structure of ferrocene (1996) (91)
- Gauge invariant coupled cluster response theory (1999) (87)
- The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics (2001) (80)
- Direct atomic orbital based self‐consistent‐field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para‐nitroaniline (1993) (77)
- Multiple basis sets in calculations of triples corrections in coupled-cluster theory (1997) (74)
- Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals (2001) (71)
- 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)
- On the inherent divergence in the Møller-Plesset series. The neon atom — a test case (1996) (68)
- Ground state benzene–argon intermolecular potential energy surface (1999) (67)
- Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States (2020) (66)
- Cholesky Decomposition Techniques in Electronic Structure Theory (2011) (65)
- Coupled cluster response calculation of natural chiroptical spectra (1999) (65)
- Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane. (2005) (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)
- Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties (1993) (56)
- Method specific Cholesky decomposition: coulomb and exchange energies. (2008) (51)
- Intermolecular interactions in optical cavities: An ab initio QED study. (2020) (51)
- eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. (2020) (48)
- Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential (2002) (47)
- Integral direct calculation of CC2 excitation energies: singlet excited states of benzene (1996) (46)
- 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)
- Analytical calculation of full configuration interaction response properties: Application to Be (1991) (41)
- Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes (1996) (41)
- The vibrational and temperature dependence of the indirect nuclear spin–spin coupling constants of the oxonium (H3O+) and hydroxyl (OH−) ions (1998) (40)
- Size-intensive decomposition of orbital energy denominators (2000) (39)
- Benzene-argon S1 intermolecular potential energy surface (1999) (37)
- Multi-level coupled cluster theory. (2014) (36)
- Carbon nanorings: A challenge to theoretical chemistry. (2006) (35)
- A SECOND-ORDER DOUBLES CORRECTION TO EXCITATION ENERGIES IN THE RANDOM-PHASE APPROXIMATION (1998) (34)
- Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections (2002) (34)
- Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory. (2016) (33)
- Crossing conditions in coupled cluster theory. (2017) (32)
- Erratum: "Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework" [J. Chem. Phys. 143, 181103 (2015)]. (2016) (32)
- Direct iterative RPA calculations. Applications to ethylene, benzene and cytosine (1988) (32)
- The multilevel CC3 coupled cluster model. (2016) (31)
- Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. (2015) (31)
- An efficient algorithm for Cholesky decomposition of electron repulsion integrals. (2018) (30)
- Molecular fluctuations in polyethylene melts. Dependence of the longitudinal and transverse proton relaxation on the chain length (1980) (29)
- Frequency dependent hyperpolarizabilities of polyynes (1993) (29)
- Accurate intermolecular ground state potential of the Ar–N2 complex (1999) (29)
- Accurate ab initio rovibronic spectrum of the X 1Σg+ and B 1Σu+ states in Ar2 (1998) (29)
- Gauge invariance of the coupled cluster oscillator strength (1998) (29)
- Large scale random phase calculations for direct self-consistent field wavefunctions (1993) (26)
- Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex (2003) (25)
- Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics. (2017) (25)
- Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models. (2017) (25)
- Density-Based Multilevel Hartree-Fock Model. (2017) (24)
- Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene. (2007) (24)
- A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. (2014) (23)
- An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets (2019) (23)
- Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence. (2016) (23)
- Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-resolved Photoelectron Spectroscopy. (2019) (22)
- A theoretical and experimental benchmark study of core-excited states in nitrogen. (2018) (22)
- C24: Ring or fullerene? (1998) (22)
- On the time-dependent Lagrangian approach in quantum chemistry (1998) (21)
- Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations. (2010) (21)
- Linear superposition of optimized non-orthogonal Slater determinants for singlet states (1993) (21)
- Brueckner coupled cluster response functions (1994) (21)
- Comment on ``The importance of high-order correlation effects for the CO CO interaction potential'' [Chem. Phys. Lett. 314 (1999) 326] (2001) (20)
- The benzene-argon ground-state intermolecular potential energy surface revisited. (2009) (20)
- Polarizabilities of small annulenes from Cholesky CC2 linear response theory (2004) (20)
- The multilevel CC2 and CCSD methods with correlated natural transition orbitals. (2019) (19)
- Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory (2021) (19)
- The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model (1998) (19)
- Theoretical electronic absorption and natural circular dichroism spectra of (−)-trans-cyclooctene (2000) (18)
- A ReaxFF force field for sodium intrusion in graphitic cathodes. (2016) (18)
- Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. (2018) (18)
- On the Accurate Description of Photoionization Dynamical Parameters. (2020) (17)
- The extended CC2 model ECC2 (2013) (17)
- Argon broadening of the 13CO R(0) and R(7) transitions in the fundamental band at temperatures between 80 and 297 K: comparison between experiment and theory (2003) (17)
- Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene? (2000) (16)
- Optical Rotation Calculations for a Set of Pyrrole Compounds. (2016) (15)
- Benzene-argon triplet intermolecular potential energy surface (2003) (15)
- Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function (1994) (14)
- Study of the benzene-N2 intermolecular potential-energy surface (2003) (14)
- Ab initio potential-energy surface and rovibrational states of the HCN-HCl complex. (2006) (14)
- Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene. (2008) (13)
- Dynamic CCSD polarisabilities of CHF3 and CHCl3 (1996) (13)
- Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene (2003) (12)
- New and Efficient Implementation of CC3 (2020) (12)
- X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. (2019) (12)
- Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes (2007) (12)
- The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory (1988) (11)
- Three component model of molecular dynamics in polyethylene melts —a nuclear magnetic relaxation study (1980) (11)
- Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks. (2020) (11)
- Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges. (2019) (11)
- Multilevel Density Functional Theory (2020) (10)
- 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)
- Quartic coupled cluster force fields for the diazene isomers (1993) (9)
- The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators (2011) (9)
- Molecular orbital theory in cavity QED environments (2021) (9)
- Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy (2020) (9)
- Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations (2020) (9)
- Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles. (2017) (9)
- Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems (2020) (9)
- The Hartree–Fock magnetizability of C60 (1998) (9)
- A coupled cluster calculation of the spectrum of urea (2001) (8)
- Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters. (2016) (8)
- Energy-Based Molecular Orbital Localization in a Specific Spatial Region. (2020) (8)
- Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. (2020) (8)
- A new and efficient implementation of CC3 (2020) (7)
- Theoretical absorption spectrum of the Ar-CO van der Waals complex (2003) (7)
- An orbital invariant similarity constrained coupled cluster model. (2019) (6)
- Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions. (2021) (6)
- On the characteristic features of ionization in QED environments. (2022) (6)
- Assessment of density functionals for van der Waals complexes of sodium and benzene (2013) (5)
- Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings. (2016) (5)
- Strong coupling in chiral cavities: nonperturbative framework for enantiomer discrimination (2022) (5)
- Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory (2021) (5)
- A variational matrix decomposition applied to full configuration-interaction calculations (1992) (5)
- Determination of the transition dipole moment μi→b(R) in H2 from the measurement of vibrational wave functions (1990) (5)
- Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations. (2020) (4)
- SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4 (1995) (4)
- Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals. (2022) (3)
- Transient resonant Auger-Meitner spectra of photoexcited thymine. (2020) (3)
- Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models (2021) (3)
- Linear-Scaling Implementation of Multilevel Hartree–Fock Theory (2021) (3)
- Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum. (2021) (3)
- Biorthonormal Formalism for Nonadiabatic Coupled Cluster Dynamics (2020) (3)
- Analysis of the dynamics of molten polyethylene in three components by proton relaxation spectroscopy of an isotopically diluted system (1979) (3)
- Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes. (2016) (3)
- Tautomerization of Thymine Using Ultraviolet Light. (2017) (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)
- Fragment Localized Molecular Orbitals (2022) (2)
- Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals (2022) (2)
- Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study. (2022) (2)
- Chapter 13 Cholesky decomposition techniques in electronic structure theory (2010) (1)
- Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory. (2021) (1)
- DFT study on the interactions of metal ions with long chain deprotonated carboxylic acids (2015) (1)
- Entanglement Coupled Cluster Theory: Exact Spin-Adaptation (2023) (1)
- Coupled cluster response theory in parameter subspaces (2009) (1)
- Carbon Nanorings: A Challenge to Theoretical (2006) (1)
- Transient NEXAFS Spectroscopy at the Oxygen Edge: Pinning Down ππ*/nπ* Internal Conversion (2016) (1)
- Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3 (2022) (0)
- Molecular van der Waals fluids in cavity quantum electrodynamics (2022) (0)
- Magical Mystery Tour of Electron Correlation in Honour of Jeppe (2016) (0)
- Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems (2023) (0)
- Study of the benzene"N 2 intermolecular potential-energy surface (2010) (0)
- Probing molecular photoinduced dynamics by ultrafast soft x-rays (2017) (0)
- Comparing real-time coupled cluster methods through simulation of collective Rabi oscillations (2023) (0)
- Effective single mode methodology for strongly coupled multimode molecular-plasmon nanosystems (2023) (0)
- DALTON2013 { Dalton Program Manual (2013) (0)
- The vibrational and temperature dependence of the indirect q / nuclear spin-spin coupling constants of the oxonium H O and (1998) (0)
- Linear response properties of solvated systems: a computational study. (2022) (0)
- Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. (2023) (0)
- DALTON2011 Program Manual (2011) (0)
- "Second quantization based electron- correlation models" (2013) (0)
- The effect of midbond functions on interaction energies computed using MP2 and CCSD(T) (2021) (0)
- Transient Absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study (2021) (0)
- Combining Multilevel Hartree Fock and Multilevel Coupled Cluster with Molecular Mechanics: a Study of Electronic Excitations in Solutions. (2020) (0)
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