| Year |
Citation |
Score |
| 2023 |
Jensen AB, Højlund MG, Zoccante A, Madsen NK, Christiansen O. Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]. The Journal of Chemical Physics. 159. PMID 38010335 DOI: 10.1063/5.0175506 |
0.335 |
|
| 2023 |
Artiukhin DG, Godtliebsen IH, Schmitz G, Christiansen O. Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules. The Journal of Chemical Physics. 159. PMID 37428042 DOI: 10.1063/5.0152367 |
0.313 |
|
| 2022 |
Jensen AB, Kubečka J, Schmitz G, Christiansen O, Elm J. Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters. Journal of Chemical Theory and Computation. 18: 7373-7383. PMID 36417753 DOI: 10.1021/acs.jctc.2c00825 |
0.342 |
|
| 2021 |
Madsen NK, Jensen RB, Christiansen O. Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory. The Journal of Chemical Physics. 154: 054113. PMID 33557569 DOI: 10.1063/5.0037240 |
0.472 |
|
| 2020 |
Moitra T, Madsen D, Christiansen O, Coriani S. Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations. The Journal of Chemical Physics. 153: 234111. PMID 33353336 DOI: 10.1063/5.0030202 |
0.655 |
|
| 2020 |
Madsen NK, Jensen AB, Hansen MB, Christiansen O. A general implementation of time-dependent vibrational coupled-cluster theory. The Journal of Chemical Physics. 153: 234109. PMID 33353317 DOI: 10.1063/5.0034013 |
0.447 |
|
| 2020 |
Madsen NK, Hansen MB, Christiansen O, Zoccante A. Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets. The Journal of Chemical Physics. 153: 174108. PMID 33167625 DOI: 10.1063/5.0024428 |
0.367 |
|
| 2020 |
Hansen MB, Madsen NK, Christiansen O. Extended vibrational coupled cluster: Stationary states and dynamics. The Journal of Chemical Physics. 153: 044133. PMID 32752718 DOI: 10.1063/5.0015413 |
0.507 |
|
| 2020 |
Madsen NK, Hansen MBOT, Worth GA, Christiansen O. MR-MCTDH[n]: Flexible configuration spaces and non-adiabatic dynamics within the MCTDH[n] framework. Journal of Chemical Theory and Computation. PMID 32544331 DOI: 10.1021/Acs.Jctc.0C00379 |
0.394 |
|
| 2020 |
Klinting EL, Lauvergnat D, Christiansen O. Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator. Journal of Chemical Theory and Computation. PMID 32422041 DOI: 10.1021/Acs.Jctc.0C00261 |
0.512 |
|
| 2020 |
Klinting EL, Christiansen O, König C. Towards Theoretical Vibrational Spectra: A Case Study for Maleimide. The Journal of Physical Chemistry. A. PMID 32125155 DOI: 10.1021/Acs.Jpca.9B11915 |
0.437 |
|
| 2020 |
Madsen NK, Hansen MB, Worth GA, Christiansen O. Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy. The Journal of Chemical Physics. 152: 084101. PMID 32113340 DOI: 10.1063/1.5142459 |
0.388 |
|
| 2020 |
Artiukhin DG, Klinting EL, König C, Christiansen O. Adaptive density-guided approach to double incremental potential energy surface construction The Journal of Chemical Physics. 152: 194105. DOI: 10.1063/5.0004686 |
0.403 |
|
| 2019 |
Hansen MB, Madsen NK, Zoccante A, Christiansen O. Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level. The Journal of Chemical Physics. 151: 154116. PMID 31640390 DOI: 10.1063/1.5117207 |
0.509 |
|
| 2019 |
Madsen D, Christiansen O, Norman P, König C. Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. Physical Chemistry Chemical Physics : Pccp. PMID 31359017 DOI: 10.1039/C9Cp03039E |
0.413 |
|
| 2019 |
Schmitz G, Godtliebsen IH, Christiansen O. Machine learning for potential energy surfaces: An extensive database and assessment of methods. The Journal of Chemical Physics. 150: 244113. PMID 31255074 DOI: 10.1063/1.5100141 |
0.325 |
|
| 2019 |
Schmitz G, Artiukhin DG, Christiansen O. Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling. The Journal of Chemical Physics. 150: 131102. PMID 30954036 DOI: 10.1063/1.5092228 |
0.391 |
|
| 2018 |
Madsen NK, Hansen MB, Zoccante A, Monrad K, Hansen MB, Christiansen O. Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization. The Journal of Chemical Physics. 149: 134110. PMID 30292211 DOI: 10.1063/1.5049344 |
0.375 |
|
| 2018 |
Schmitz G, Christiansen O. Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation. The Journal of Chemical Physics. 148: 241704. PMID 29960317 DOI: 10.1063/1.5009347 |
0.414 |
|
| 2018 |
Klinting EL, Thomsen B, Godtliebsen IH, Christiansen O. Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach. The Journal of Chemical Physics. 148: 064113. PMID 29448776 DOI: 10.1063/1.5016259 |
0.378 |
|
| 2018 |
Madsen D, Christiansen O, König C. Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. Physical Chemistry Chemical Physics : Pccp. PMID 29333551 DOI: 10.1039/C7Cp07190F |
0.479 |
|
| 2018 |
Madsen NK, Godtliebsen IH, Losilla SA, Christiansen O. Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations. The Journal of Chemical Physics. 148: 024103. PMID 29331116 DOI: 10.1063/1.5001569 |
0.481 |
|
| 2018 |
Schmitz G, Christiansen O. Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2 Chemical Physics Letters. 701: 7-14. DOI: 10.1016/J.Cplett.2018.04.014 |
0.354 |
|
| 2017 |
Schmitz G, Madsen NK, Christiansen O. Atomic-batched tensor decomposed two-electron repulsion integrals. The Journal of Chemical Physics. 146: 134112. PMID 28390342 DOI: 10.1063/1.4979571 |
0.374 |
|
| 2017 |
Madsen NK, Godtliebsen IH, Christiansen O. Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors. The Journal of Chemical Physics. 146: 134110. PMID 28390338 DOI: 10.1063/1.4979498 |
0.476 |
|
| 2016 |
König C, Hansen MB, Godtliebsen IH, Christiansen O. FALCON: A method for flexible adaptation of local coordinates of nuclei. The Journal of Chemical Physics. 144: 074108. PMID 26896977 DOI: 10.1063/1.4941846 |
0.41 |
|
| 2016 |
Battocchio G, Madsen NK, Christiansen O. Density matrices and iterative natural modals in vibrational structure theory Molecular Physics. 115: 228-240. DOI: 10.1080/00268976.2016.1243263 |
0.451 |
|
| 2016 |
König C, Christiansen O. Linear-scaling generation of potential energy surfaces using a double incremental expansion The Journal of Chemical Physics. 145: 064105. DOI: 10.1063/1.4960189 |
0.399 |
|
| 2015 |
Hršak D, Marefat Khah A, Christiansen O, Hättig C. Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations. Journal of Chemical Theory and Computation. 11: 3669-78. PMID 26574450 DOI: 10.1021/Acs.Jctc.5B00496 |
0.733 |
|
| 2015 |
Godtliebsen IH, Christiansen O. Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states. The Journal of Chemical Physics. 143: 134108. PMID 26450293 DOI: 10.1063/1.4932010 |
0.489 |
|
| 2015 |
Klinting EL, König C, Christiansen O. Hybrid Optimized and Localized Vibrational Coordinates. The Journal of Physical Chemistry. A. 119: 11007-21. PMID 26447859 DOI: 10.1021/Acs.Jpca.5B08496 |
0.464 |
|
| 2015 |
König C, Christiansen O. Automatic determination of important mode-mode correlations in many-mode vibrational wave functions. The Journal of Chemical Physics. 142: 144115. PMID 25877570 DOI: 10.1063/1.4916518 |
0.373 |
|
| 2015 |
Hršak D, Holmegaard L, Poulsen AS, List NH, Kongsted J, Denofrio MP, Erra-Balsells R, Cabrerizo FM, Christiansen O, Ogilby PR. Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines. Physical Chemistry Chemical Physics : Pccp. 17: 12090-9. PMID 25875497 DOI: 10.1039/C5Cp00773A |
0.414 |
|
| 2015 |
Godtliebsen IH, Hansen MB, Christiansen O. Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. The Journal of Chemical Physics. 142: 024105. PMID 25591336 DOI: 10.1063/1.4905160 |
0.461 |
|
| 2014 |
List NH, Coriani S, Kongsted J, Christiansen O. Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments. The Journal of Chemical Physics. 141: 244107. PMID 25554133 DOI: 10.1063/1.4903981 |
0.685 |
|
| 2014 |
Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.806 |
|
| 2014 |
List NH, Coriani S, Christiansen O, Kongsted J. Identifying the Hamiltonian structure in linear response theory. The Journal of Chemical Physics. 140: 224103. PMID 24929370 DOI: 10.1063/1.4881145 |
0.636 |
|
| 2014 |
Kamarchik E, Toffoli D, Christiansen O, Bowman JM. Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 119: 59-62. PMID 23756053 DOI: 10.1016/J.Saa.2013.04.076 |
0.431 |
|
| 2014 |
Sauer SPA, Haq IU, Sabin JR, Oddershede J, Christiansen O, Coriani S. Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H 2 molecule Molecular Physics. 112: 751-761. DOI: 10.1080/00268976.2013.858192 |
0.712 |
|
| 2014 |
Thomsen B, Yagi K, Christiansen O. Optimized coordinates in vibrational coupled cluster calculations The Journal of Chemical Physics. 140: 154102. DOI: 10.1063/1.4870775 |
0.481 |
|
| 2014 |
Thomsen B, Yagi K, Christiansen O. A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations Chemical Physics Letters. 610: 288-297. DOI: 10.1016/J.Cplett.2014.07.043 |
0.461 |
|
| 2013 |
Kauczor J, Norman P, Christiansen O, Coriani S. Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory. The Journal of Chemical Physics. 139: 211102. PMID 24320357 DOI: 10.1063/1.4840275 |
0.654 |
|
| 2013 |
Guevara-Vela JM, Chávez-Calvillo R, García-Revilla M, Hernández-Trujillo J, Christiansen O, Francisco E, Martín Pendás A, Rocha-Rinza T. Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14304-15. PMID 24038387 DOI: 10.1002/Chem.201300656 |
0.71 |
|
| 2013 |
Cukras J, Coriani S, Decleva P, Christiansen O, Norman P. Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra. The Journal of Chemical Physics. 139: 094103. PMID 24028098 DOI: 10.1063/1.4819126 |
0.669 |
|
| 2013 |
Godtliebsen IH, Thomsen B, Christiansen O. Tensor decomposition and vibrational coupled cluster theory. The Journal of Physical Chemistry. A. 117: 7267-79. PMID 23662994 DOI: 10.1021/Jp401153Q |
0.492 |
|
| 2013 |
Godtliebsen IH, Christiansen O. A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation. Physical Chemistry Chemical Physics : Pccp. 15: 10035-48. PMID 23609967 DOI: 10.1039/C3Cp50283J |
0.481 |
|
| 2013 |
Sneskov K, Olsen JM, Schwabe T, Hättig C, Christiansen O, Kongsted J. Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants. Physical Chemistry Chemical Physics : Pccp. 15: 7567-76. PMID 23588588 DOI: 10.1039/C3Cp44350G |
0.712 |
|
| 2013 |
Fransson T, Coriani S, Christiansen O, Norman P. Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory. The Journal of Chemical Physics. 138: 124311. PMID 23556727 DOI: 10.1063/1.4795835 |
0.703 |
|
| 2013 |
Eriksen JJ, Sauer SP, Mikkelsen KV, Christiansen O, Jensen HJA, Kongsted J. Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline Molecular Physics. 111: 1235-1248. DOI: 10.1080/00268976.2013.793841 |
0.427 |
|
| 2012 |
Schwabe T, Sneskov K, Haugaard Olsen JM, Kongsted J, Christiansen O, Hättig C. PERI-CC2: A Polarizable Embedded RI-CC2 Method. Journal of Chemical Theory and Computation. 8: 3274-83. PMID 26605734 DOI: 10.1021/Ct3003749 |
0.751 |
|
| 2012 |
Coriani S, Fransson T, Christiansen O, Norman P. Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. Journal of Chemical Theory and Computation. 8: 1616-28. PMID 26593655 DOI: 10.1021/Ct200919E |
0.707 |
|
| 2012 |
Zoccante A, Seidler P, Hansen MB, Christiansen O. Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory. The Journal of Chemical Physics. 136: 204118. PMID 22667551 DOI: 10.1063/1.4721626 |
0.489 |
|
| 2012 |
Christiansen O. Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations. Physical Chemistry Chemical Physics : Pccp. 14: 6672-87. PMID 22491444 DOI: 10.1039/C2Cp40090A |
0.465 |
|
| 2012 |
Thomsen B, Hansen MB, Seidler P, Christiansen O. Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm. The Journal of Chemical Physics. 136: 124101. PMID 22462829 DOI: 10.1063/1.3690065 |
0.46 |
|
| 2012 |
Coriani S, Christiansen O, Fransson T, Norman P. Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules Physical Review A. 85. DOI: 10.1103/Physreva.85.022507 |
0.667 |
|
| 2012 |
List NH, Olsen JM, Rocha-Rinza T, Christiansen O, Kongsted J. Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models International Journal of Quantum Chemistry. 112: 789-800. DOI: 10.1002/Qua.23059 |
0.717 |
|
| 2011 |
Schwabe T, Olsen JM, Sneskov K, Kongsted J, Christiansen O. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations. Journal of Chemical Theory and Computation. 7: 2209-17. PMID 26606490 DOI: 10.1021/Ct200258G |
0.493 |
|
| 2011 |
Hansen MB, Christiansen O. Vibrational contributions to cubic response functions from vibrational configuration interaction response theory. The Journal of Chemical Physics. 135: 154107. PMID 22029297 DOI: 10.1063/1.3652895 |
0.411 |
|
| 2011 |
Sneskov K, Schwabe T, Christiansen O, Kongsted J. Scrutinizing the effects of polarization in QM/MM excited state calculations. Physical Chemistry Chemical Physics : Pccp. 13: 18551-60. PMID 21947164 DOI: 10.1039/C1Cp22067E |
0.401 |
|
| 2011 |
Zoccante A, Seidler P, Christiansen O. Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level. The Journal of Chemical Physics. 134: 154101. PMID 21513369 DOI: 10.1063/1.3560027 |
0.48 |
|
| 2011 |
Sneskov K, Schwabe T, Kongsted J, Christiansen O. The polarizable embedding coupled cluster method. The Journal of Chemical Physics. 134: 104108. PMID 21405157 DOI: 10.1063/1.3560034 |
0.518 |
|
| 2011 |
Seidler P, Sparta M, Christiansen O. Vibrational coupled cluster response theory: a general implementation. The Journal of Chemical Physics. 134: 054119. PMID 21303104 DOI: 10.1063/1.3536499 |
0.527 |
|
| 2011 |
Rocha-Rinza T, Sneskov K, Christiansen O, Ryde U, Kongsted J. Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. Physical Chemistry Chemical Physics : Pccp. 13: 1585-9. PMID 21132197 DOI: 10.1039/C0Cp01075H |
0.669 |
|
| 2011 |
Toffoli D, Sparta M, Christiansen O. Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone Molecular Physics. 109: 673-685. DOI: 10.1080/00268976.2010.547522 |
0.432 |
|
| 2011 |
Toffoli D, Sparta M, Christiansen O. Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex Chemical Physics Letters. 510: 36-41. DOI: 10.1016/J.Cplett.2011.05.008 |
0.452 |
|
| 2011 |
Sneskov K, Christiansen O. Excited state coupled cluster methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 566-584. DOI: 10.1002/Wcms.99 |
0.547 |
|
| 2010 |
Sparta M, Hansen MB, Matito E, Toffoli D, Christiansen O. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. Journal of Chemical Theory and Computation. 6: 3162-75. PMID 26616778 DOI: 10.1021/ct100229f |
0.727 |
|
| 2010 |
Sneskov K, Matito E, Kongsted J, Christiansen O. Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide. Journal of Chemical Theory and Computation. 6: 839-50. PMID 26613311 DOI: 10.1021/Ct900641W |
0.772 |
|
| 2010 |
Hansen MB, Seidler P, Gyorffy W, Christiansen O. A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions. The Journal of Chemical Physics. 133: 114102. PMID 20866121 DOI: 10.1063/1.3467889 |
0.401 |
|
| 2010 |
Rocha-Rinza T, Christiansen O, Rahbek DB, Klærke B, Andersen LH, Lincke K, Nielsen MB. Spectroscopic implications of the electron donor-acceptor effect in the photoactive yellow protein chromophore. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 11977-84. PMID 20827689 DOI: 10.1002/Chem.201000417 |
0.715 |
|
| 2010 |
Seidler P, Hansen MB, Gyorffy W, Toffoli D, Christiansen O. Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. The Journal of Chemical Physics. 132: 164105. PMID 20441256 DOI: 10.1063/1.3391180 |
0.428 |
|
| 2009 |
Hansen MB, Christiansen O, Hättig C. Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions. The Journal of Chemical Physics. 131: 154101. PMID 20568841 DOI: 10.1063/1.3246349 |
0.741 |
|
| 2009 |
Seidler P, Christiansen O. Automatic derivation and evaluation of vibrational coupled cluster theory equations. The Journal of Chemical Physics. 131: 234109. PMID 20025316 DOI: 10.1063/1.3272796 |
0.506 |
|
| 2009 |
Rajput J, Rahbek DB, Andersen LH, Rocha-Rinza T, Christiansen O, Bravaya KB, Erokhin AV, Bochenkova AV, Solntsev KM, Dong J, Kowalik J, Tolbert LM, Petersen MA, Nielsen MB. Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo. Physical Chemistry Chemical Physics : Pccp. 11: 9996-10002. PMID 19865751 DOI: 10.1039/B914276B |
0.651 |
|
| 2009 |
Rocha-Rinza T, Christiansen O, Rajput J, Gopalan A, Rahbek DB, Andersen LH, Bochenkova AV, Granovsky AA, Bravaya KB, Nemukhin AV, Christiansen KL, Nielsen MB. Gas phase absorption studies of photoactive yellow protein chromophore derivatives. The Journal of Physical Chemistry. A. 113: 9442-9. PMID 19642665 DOI: 10.1021/Jp904660W |
0.69 |
|
| 2009 |
Seidler P, Matito E, Christiansen O. Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model. The Journal of Chemical Physics. 131: 034115. PMID 19624189 DOI: 10.1063/1.3158946 |
0.79 |
|
| 2009 |
Gyorffy W, Seidler P, Christiansen O. Solving the eigenvalue equations of correlated vibrational structure methods: preconditioning and targeting strategies. The Journal of Chemical Physics. 131: 024108. PMID 19603971 DOI: 10.1063/1.3154382 |
0.461 |
|
| 2009 |
Sparta M, Høyvik IM, Toffoli D, Christiansen O. Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations. The Journal of Physical Chemistry. A. 113: 8712-23. PMID 19583195 DOI: 10.1021/Jp9035315 |
0.463 |
|
| 2009 |
Matito E, Toffoli D, Christiansen O. A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids. The Journal of Chemical Physics. 130: 134104. PMID 19355714 DOI: 10.1063/1.3092921 |
0.76 |
|
| 2009 |
Seidler P, Kaga T, Yagi K, Christiansen O, Hirao K. On the coupling strength in potential energy surfaces for vibrational calculations Chemical Physics Letters. 483: 138-142. DOI: 10.1016/J.Cplett.2009.10.018 |
0.441 |
|
| 2009 |
Rocha-Rinza T, Christiansen O. Linear response coupled cluster study of the benzene excimer Chemical Physics Letters. 482: 44-49. DOI: 10.1016/J.Cplett.2009.09.088 |
0.759 |
|
| 2009 |
Weijo V, Hansen MB, Christiansen O, Manninen P. Vibrational effects in the parity-violating contributions to the isotropic nuclear magnetic resonance chemical shift Chemical Physics Letters. 470: 166-171. DOI: 10.1016/J.Cplett.2009.01.022 |
0.412 |
|
| 2009 |
Matito E, Barroso JM, Besalú E, Christiansen O, Luis JM. The vibrational auto-adjusting perturbation theory Theoretical Chemistry Accounts. 123: 41-49. DOI: 10.1007/S00214-009-0535-Y |
0.773 |
|
| 2009 |
Sparta M, Toffoli D, Christiansen O. An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules Theoretical Chemistry Accounts. 123: 413-429. DOI: 10.1007/S00214-009-0532-1 |
0.417 |
|
| 2008 |
Hansen MB, Kongsted J, Toffoli D, Christiansen O. Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches. The Journal of Physical Chemistry. A. 112: 8436-45. PMID 18707069 DOI: 10.1021/Jp804306S |
0.43 |
|
| 2008 |
Aidas K, Møgelhoj A, Nilsson EJ, Johnson MS, Mikkelsen KV, Christiansen O, Söderhjelm P, Kongsted J. On the performance of quantum chemical methods to predict solvatochromic effects: the case of acrolein in aqueous solution. The Journal of Chemical Physics. 128: 194503. PMID 18500876 DOI: 10.1063/1.2918537 |
0.437 |
|
| 2008 |
Hansen MB, Christiansen O, Toffoli D, Kongsted J. A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties. The Journal of Chemical Physics. 128: 174106. PMID 18465909 DOI: 10.1063/1.2912184 |
0.435 |
|
| 2008 |
Seidler P, Hansen MB, Christiansen O. Towards fast computations of correlated vibrational wave functions: vibrational coupled cluster response excitation energies at the two-mode coupling level. The Journal of Chemical Physics. 128: 154113. PMID 18433196 DOI: 10.1063/1.2907860 |
0.455 |
|
| 2008 |
Johnsen M, Paterson MJ, Arnbjerg J, Christiansen O, Nielsen CB, Jørgensen M, Ogilby PR. Effects of conjugation length and resonance enhancement on two-photon absorption in phenylene-vinylene oligomers. Physical Chemistry Chemical Physics : Pccp. 10: 1177-91. PMID 18270620 DOI: 10.1039/B715441K |
0.364 |
|
| 2008 |
Madsen MS, Gross A, Falsig H, Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation Chemical Physics. 348: 21-30. DOI: 10.1016/J.Chemphys.2008.02.008 |
0.32 |
|
| 2007 |
Kongsted J, Christiansen O. Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations. The Journal of Chemical Physics. 127: 154315. PMID 17949157 DOI: 10.1063/1.2790025 |
0.425 |
|
| 2007 |
Luis JM, Torrent-Sucarrat M, Christiansen O, Kirtman B. Variational calculation of static and dynamic vibrational nonlinear optical properties. The Journal of Chemical Physics. 127: 084118. PMID 17764240 DOI: 10.1063/1.2770709 |
0.411 |
|
| 2007 |
Weijo V, Manninen P, Jørgensen P, Christiansen O, Olsen J. General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 127: 074106. PMID 17718605 DOI: 10.1063/1.2752813 |
0.676 |
|
| 2007 |
Seidler P, Christiansen O. Vibrational excitation energies from vibrational coupled cluster response theory. The Journal of Chemical Physics. 126: 204101. PMID 17552748 DOI: 10.1063/1.2734970 |
0.518 |
|
| 2007 |
Christiansen O. Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. Physical Chemistry Chemical Physics : Pccp. 9: 2942-53. PMID 17551617 DOI: 10.1039/B618764A |
0.465 |
|
| 2007 |
Seidler P, Kongsted J, Christiansen O. Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions. The Journal of Physical Chemistry. A. 111: 11205-13. PMID 17474728 DOI: 10.1021/Jp070327N |
0.446 |
|
| 2007 |
Aidas K, Møgelhøj A, Kjaer H, Nielsen CB, Mikkelsen KV, Ruud K, Christiansen O, Kongsted J. Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches. The Journal of Physical Chemistry. A. 111: 4199-210. PMID 17474726 DOI: 10.1021/Jp068693E |
0.415 |
|
| 2007 |
Nielsen CB, Christiansen O, Mikkelsen KV, Kongsted J. Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde. The Journal of Chemical Physics. 126: 154112. PMID 17461619 DOI: 10.1063/1.2711182 |
0.51 |
|
| 2007 |
Arnbjerg J, Jiménez-Banzo A, Paterson MJ, Nonell S, Borrell JI, Christiansen O, Ogilby PR. Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy? Journal of the American Chemical Society. 129: 5188-99. PMID 17397157 DOI: 10.1021/Ja0688777 |
0.301 |
|
| 2007 |
Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models. The Journal of Chemical Physics. 126: 034510. PMID 17249887 DOI: 10.1063/1.2424713 |
0.387 |
|
| 2007 |
Aidas K, Kongsted J, Nielsen CB, Mikkelsen KV, Christiansen O, Ruud K. Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water Chemical Physics Letters. 442: 322-328. DOI: 10.1016/J.Cplett.2007.06.003 |
0.351 |
|
| 2006 |
Christiansen O, Kongsted J, Paterson MJ, Luis JM. Linear response functions for a vibrational configuration interaction state. The Journal of Chemical Physics. 125: 214309. PMID 17166023 DOI: 10.1063/1.2400226 |
0.454 |
|
| 2006 |
Paterson MJ, Kongsted J, Christiansen O, Mikkelsen KV, Nielsen CB. Two-photon absorption cross sections: an investigation of solvent effects. Theoretical studies on formaldehyde and water. The Journal of Chemical Physics. 125: 184501. PMID 17115759 DOI: 10.1063/1.2363997 |
0.373 |
|
| 2006 |
Luis JM, Kirtman B, Christiansen O. A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. The Journal of Chemical Physics. 125: 154114. PMID 17059246 DOI: 10.1063/1.2360944 |
0.411 |
|
| 2006 |
Kongsted J, Christiansen O. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties. The Journal of Chemical Physics. 125: 124108. PMID 17014167 DOI: 10.1063/1.2352734 |
0.485 |
|
| 2006 |
Osted A, Kongsted J, Mikkelsen KV, Astrand PO, Christiansen O. Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method. The Journal of Chemical Physics. 124: 124503. PMID 16599693 DOI: 10.1063/1.2176615 |
0.474 |
|
| 2006 |
Christiansen O, Manninen P, Jorgensen P, Olsen J. Coupled-cluster theory in a projected atomic orbital basis. The Journal of Chemical Physics. 124: 084103. PMID 16512704 DOI: 10.1063/1.2173249 |
0.714 |
|
| 2006 |
Paterson MJ, Christiansen O, Pawłowski F, Jorgensen P, Hättig C, Helgaker T, Sałek P. Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. The Journal of Chemical Physics. 124: 054322. PMID 16468884 DOI: 10.1063/1.2163874 |
0.8 |
|
| 2006 |
Falsig H, Gross A, Kongsted J, Osted A, Sloth M, Mikkelsen KV, Christiansen O. Uptake of phenol on aerosol particles. The Journal of Physical Chemistry. A. 110: 660-70. PMID 16405338 DOI: 10.1021/Jp0536201 |
0.371 |
|
| 2006 |
Osted A, Kongsted J, Mikkelsen KV, Christiansen O. The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method Chemical Physics Letters. 429: 430-435. DOI: 10.1016/J.Cplett.2006.08.060 |
0.561 |
|
| 2005 |
Aidas K, Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Coupled cluster calculation of the n --> pi* electronic transition of acetone in aqueous solution. The Journal of Physical Chemistry. A. 109: 8001-10. PMID 16834182 DOI: 10.1021/Jp0527094 |
0.519 |
|
| 2005 |
Osted A, Kongsted J, Christiansen O. Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. The Journal of Physical Chemistry. A. 109: 1430-40. PMID 16833461 DOI: 10.1021/Jp045697F |
0.437 |
|
| 2005 |
Christiansen O. Response theory for vibrational wave functions. The Journal of Chemical Physics. 122: 194105. PMID 16161561 DOI: 10.1063/1.1899156 |
0.446 |
|
| 2005 |
Christiansen O. Coupled Cluster Theory with Emphasis on Selected New Developments Theoretical Chemistry Accounts. 116: 106-123. DOI: 10.1007/S00214-005-0037-5 |
0.525 |
|
| 2005 |
Christiansen O, Luis JM. Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene International Journal of Quantum Chemistry. 104: 667-680. DOI: 10.1002/Qua.20615 |
0.477 |
|
| 2004 |
Kongsted J, Osted A, Mikkelsen KV, Astrand PO, Christiansen O. Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study. The Journal of Chemical Physics. 121: 8435-45. PMID 15511167 DOI: 10.1063/1.1804957 |
0.505 |
|
| 2004 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. The Journal of Chemical Physics. 120: 3787-98. PMID 15268543 DOI: 10.1063/1.1642593 |
0.516 |
|
| 2004 |
Christiansen O. Vibrational coupled cluster theory. The Journal of Chemical Physics. 120: 2149-59. PMID 15268353 DOI: 10.1063/1.1637579 |
0.506 |
|
| 2004 |
Christiansen O. A second quantization formulation of multimode dynamics. The Journal of Chemical Physics. 120: 2140-8. PMID 15268352 DOI: 10.1063/1.1637578 |
0.454 |
|
| 2004 |
Kongsted J, Osted A, Pedersen TB, Mikkelsen KV, Christiansen O. Then→ π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study† The Journal of Physical Chemistry A. 108: 8624-8632. DOI: 10.1021/Jp049540Z |
0.564 |
|
| 2004 |
Osted A, Kongsted J, Mikkelsen KV, Christiansen O. Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods† The Journal of Physical Chemistry A. 108: 8646-8658. DOI: 10.1021/Jp048910G |
0.508 |
|
| 2004 |
Thoøgersen J, Jensen SK, Christiansen O, Keiding SR. Fast photodynamics of aqueous formic acid Journal of Physical Chemistry A. 108: 7483-7489. DOI: 10.1021/Jp048593D |
0.31 |
|
| 2004 |
Kongsted J, Pedersen TB, Osted A, Hansen AE, Mikkelsen KV, Christiansen O. Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model The Journal of Physical Chemistry A. 108: 3632-3641. DOI: 10.1021/Jp037836J |
0.505 |
|
| 2004 |
Kongsted J, Hansen AE, Pedersen TB, Osted A, Mikkelsen KV, Christiansen O. A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures Chemical Physics Letters. 391: 259-266. DOI: 10.1016/J.Cplett.2004.05.014 |
0.421 |
|
| 2003 |
OSTED A, KONGSTED J, MIKKELSEN K, CHRISTIANSEN O. A CC2 dielectric continuum model and a CC2 molecular mechanics model Molecular Physics. 101: 2055-2071. DOI: 10.1080/0026897031000109338 |
0.513 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods The Journal of Chemical Physics. 119: 10519-10535. DOI: 10.1063/1.1619951 |
0.474 |
|
| 2003 |
Christiansen O. Møller–Plesset perturbation theory for vibrational wave functions The Journal of Chemical Physics. 119: 5773-5781. DOI: 10.1063/1.1601593 |
0.446 |
|
| 2003 |
Coriani S, Halkier A, Jonsson D, Gauss J, Rizzo A, Christiansen O. On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS Journal of Chemical Physics. 118: 7329-7339. DOI: 10.1063/1.1562198 |
0.648 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Linear response functions for coupled cluster/molecular mechanics including polarization interactions The Journal of Chemical Physics. 118: 1620-1633. DOI: 10.1063/1.1529680 |
0.53 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water The Journal of Physical Chemistry A. 107: 2578-2588. DOI: 10.1021/Jp022171R |
0.502 |
|
| 2003 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method Journal of Molecular Structure: Theochem. 632: 207-225. DOI: 10.1016/S0166-1280(03)00300-2 |
0.5 |
|
| 2002 |
KONGSTED J, OSTED A, MIKKELSEN KV, CHRISTIANSEN O. The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories Molecular Physics. 100: 1813-1828. DOI: 10.1080/00268970110117106 |
0.447 |
|
| 2002 |
Christiansen O, Ruden TA, Ruud K, Helgaker T. Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H[sub 2]O The Journal of Chemical Physics. 116: 8334. DOI: 10.1063/1.1468639 |
0.464 |
|
| 2002 |
Christiansen O, Gauss J. Radiative singlet-triplet transition properties from coupled cluster response theory: The importance of the S0 → T1 transition for the photodissociation of water at 193 nm Journal of Chemical Physics. 116: 6674-6686. DOI: 10.1063/1.1460867 |
0.465 |
|
| 2002 |
Hald K, Jørgensen P, Christiansen O, Koch H. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections The Journal of Chemical Physics. 116: 5963-5970. DOI: 10.1063/1.1457431 |
0.761 |
|
| 2002 |
Olsen L, Christiansen O, Hemmingsen L, Sauer SPA, Mikkelsen KV. Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects The Journal of Chemical Physics. 116: 1424-1434. DOI: 10.1063/1.1428340 |
0.436 |
|
| 2002 |
Rizzo A, Coriani S, Fernández B, Christiansen O. A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl Physical Chemistry Chemical Physics. 4: 2884-2890. DOI: 10.1039/B109689C |
0.67 |
|
| 2002 |
Kongsted J, Osted A, Mikkelsen KV, Christiansen O. Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method Chemical Physics Letters. 364: 379-386. DOI: 10.1016/S0009-2614(02)01286-1 |
0.334 |
|
| 2001 |
Larsen H, Olsen J, Jørgensen P, Christiansen O. Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)] The Journal of Chemical Physics. 114: 10985-10985. DOI: 10.1063/1.1373429 |
0.745 |
|
| 2001 |
Cronstrand P, Christiansen O, Norman P, Ågren H. Ab initio modeling of excited state absorption of polyenes Physical Chemistry Chemical Physics. 3: 2567-2575. DOI: 10.1039/B101627J |
0.49 |
|
| 2001 |
Öhrn A, Christiansen O. Electronic excitation energies of pyrimidine studied using coupled cluster response theory Physical Chemistry Chemical Physics. 3: 730-740. DOI: 10.1039/B007949I |
0.55 |
|
| 2000 |
Coriani S, Halkier A, Jørgensen P, Gauss J, Christiansen O, Rizzo A. Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities Journal of Chemical Physics. 113: 1688-1697. DOI: 10.1063/1.481970 |
0.713 |
|
| 2000 |
Olsen J, Jørgensen P, Helgaker T, Christiansen O. Divergence in Møller–Plesset theory: A simple explanation based on a two-state model The Journal of Chemical Physics. 112: 9736-9748. DOI: 10.1063/1.481611 |
0.681 |
|
| 2000 |
Bak KL, Koch H, Oddershede J, Christiansen O, Sauer SPA. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene The Journal of Chemical Physics. 112: 4173-4185. DOI: 10.1063/1.480963 |
0.659 |
|
| 2000 |
Christiansen O, Nymand TM, Mikkelsen KV. A theoretical study of the electronic spectrum of water The Journal of Chemical Physics. 113: 8101-8112. DOI: 10.1063/1.1316035 |
0.451 |
|
| 2000 |
Larsen H, Olsen J, Jørgensen P, Christiansen O. Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2 The Journal of Chemical Physics. 113: 6677-6686. DOI: 10.1063/1.1311294 |
0.757 |
|
| 2000 |
Cronstrand P, Christiansen O, Norman P, Ågren H. Theoretical calculations of excited state absorption Physical Chemistry Chemical Physics. 2: 5357-5363. DOI: 10.1039/B006782M |
0.492 |
|
| 2000 |
Christiansen O, Gauss J, Schimmelpfennig B. Spin-orbit coupling constants from coupled-cluster response theory Physical Chemistry Chemical Physics. 2: 965-971. DOI: 10.1039/A908995K |
0.313 |
|
| 2000 |
Coriani S, Jørgensen P, Christiansen O, Gauss J. Triple excitation effects in coupled cluster calculations of Verdet constants Chemical Physics Letters. 330: 463-470. DOI: 10.1016/S0009-2614(00)01104-0 |
0.672 |
|
| 1999 |
Larsen H, Olsen J, Hättig C, Jo/rgensen P, Christiansen O, Gauss J. Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations The Journal of Chemical Physics. 111: 1917-1925. DOI: 10.1063/1.479460 |
0.802 |
|
| 1999 |
Christiansen O, Gauss J, Stanton JF, Jo/rgensen P. The electronic spectrum of pyrrole The Journal of Chemical Physics. 111: 525-537. DOI: 10.1063/1.479332 |
0.629 |
|
| 1999 |
Christiansen O, Mikkelsen KV. Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation The Journal of Chemical Physics. 110: 8348-8360. DOI: 10.1063/1.478745 |
0.537 |
|
| 1999 |
Christiansen O. First-order nonadiabatic coupling matrix elements using coupled cluster methods. I. Theory The Journal of Chemical Physics. 110: 711-723. DOI: 10.1063/1.478179 |
0.529 |
|
| 1999 |
Christiansen O, Mikkelsen KV. A coupled-cluster solvent reaction field method The Journal of Chemical Physics. 110: 1365-1375. DOI: 10.1063/1.478026 |
0.475 |
|
| 1999 |
Christiansen O, Hättig C, Jørgensen P. Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 509-524. DOI: 10.1016/S1386-1425(98)00259-5 |
0.792 |
|
| 1999 |
Christiansen O, Gauss J, Stanton JF. Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations Chemical Physics Letters. 305: 147-155. DOI: 10.1016/S0009-2614(99)00358-9 |
0.416 |
|
| 1998 |
Hättig C, Christiansen O, Coriani S, Jo/rgensen P. Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory The Journal of Chemical Physics. 109: 9237-9243. DOI: 10.1063/1.477582 |
0.808 |
|
| 1998 |
Christiansen O, Hättig C, Gauss J. Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions The Journal of Chemical Physics. 109: 4745-4757. DOI: 10.1063/1.477086 |
0.768 |
|
| 1998 |
Hättig C, Christiansen O, Jo/rgensen P. Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon The Journal of Chemical Physics. 108: 8355-8359. DOI: 10.1063/1.476262 |
0.78 |
|
| 1998 |
Hättig C, Christiansen O, Jo/rgensen P. Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals The Journal of Chemical Physics. 108: 8331-8354. DOI: 10.1063/1.476261 |
0.752 |
|
| 1998 |
Christiansen O, Stanton JF, Gauss J. A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene The Journal of Chemical Physics. 108: 3987-4001. DOI: 10.1063/1.475801 |
0.495 |
|
| 1998 |
Christiansen O, Halkier A, Koch H, Jo/rgensen P, Helgaker T. Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties The Journal of Chemical Physics. 108: 2801-2816. DOI: 10.1063/1.475671 |
0.704 |
|
| 1998 |
Koch H, Fernández B, Christiansen O. The benzene–argon complex: A ground and excited state ab initio study The Journal of Chemical Physics. 108: 2784-2790. DOI: 10.1063/1.475669 |
0.688 |
|
| 1998 |
Christiansen O, Jørgensen P. The Electronic Spectrum of Furan Journal of the American Chemical Society. 120: 3423-3430. DOI: 10.1021/Ja973437O |
0.603 |
|
| 1998 |
Gauss J, Christiansen O, Stanton JF. Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities Chemical Physics Letters. 296: 117-124. DOI: 10.1016/S0009-2614(98)01013-6 |
0.454 |
|
| 1998 |
Christiansen O, Gauss J, Stanton JF. The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities Chemical Physics Letters. 292: 437-446. DOI: 10.1016/S0009-2614(98)00701-5 |
0.43 |
|
| 1998 |
Christiansen O, Bak KL, Koch H, Sauer SP. A second-order doubles correction to excitation energies in the random-phase approximation Chemical Physics Letters. 284: 47-55. DOI: 10.1016/S0009-2614(97)01285-2 |
0.622 |
|
| 1998 |
Hättig C, Christiansen O, Jørgensen P. Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory Chemical Physics Letters. 282: 139-146. DOI: 10.1016/S0009-2614(97)01227-X |
0.796 |
|
| 1998 |
Christiansen O, J�rgensen P, H�ttig C. Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy International Journal of Quantum Chemistry. 68: 1-52. DOI: 10.1002/(Sici)1097-461X(1998)68:1<1::Aid-Qua1>3.0.Co;2-Z |
0.426 |
|
| 1997 |
Halkier A, Koch H, Christiansen O, Jo/rgensen P, Helgaker T. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model The Journal of Chemical Physics. 107: 849-866. DOI: 10.1063/1.474384 |
0.723 |
|
| 1997 |
Hättig C, Christiansen O, Jo/rgensen P. Cauchy moments and dispersion coefficients using coupled cluster linear response theory The Journal of Chemical Physics. 107: 10592-10598. DOI: 10.1063/1.474223 |
0.77 |
|
| 1997 |
Fernández B, Christiansen O, Jo/rgensen P, Byberg J, Gauss J, Ruud K. Hyperfine and nuclear quadrupole coupling in chlorine and fluorine dioxides The Journal of Chemical Physics. 106: 1847-1855. DOI: 10.1063/1.473324 |
0.499 |
|
| 1997 |
Koch H, Christiansen O, Jo/rgensen P, Sanchez de Merás AM, Helgaker T. The CC3 model: An iterative coupled cluster approach including connected triples The Journal of Chemical Physics. 106: 1808-1818. DOI: 10.1063/1.473322 |
0.676 |
|
| 1997 |
Christiansen O, Halkier A, Jørgensen P. Coupled cluster calculations of the polarizability of furan Chemical Physics Letters. 281: 438-444. DOI: 10.1016/S0009-2614(97)01258-X |
0.676 |
|
| 1997 |
Halkier A, Christiansen O, Sundholm D, Pyykkö P. An improved value of the nuclear quadrupole moment of the 197 keV I = 52 excited state of 19F Chemical Physics Letters. 271: 273-279. DOI: 10.1016/S0009-2614(97)00454-5 |
0.358 |
|
| 1997 |
Hättig C, Christiansen O, Koch H, Jørgensen P. Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory Chemical Physics Letters. 269: 428-434. DOI: 10.1016/S0009-2614(97)00311-4 |
0.822 |
|
| 1997 |
Christiansen O, Gauss J, Stanton JF. Nuclear magnetic shielding constants in the CC2 model Chemical Physics Letters. 266: 53-60. DOI: 10.1016/S0009-2614(96)01503-5 |
0.415 |
|
| 1997 |
Halkier A, Koch H, Jørgensen P, Christiansen O, Nielsen IMB, Helgaker T. A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 150-157. DOI: 10.1007/S002140050248 |
0.694 |
|
| 1996 |
Olsen J, Christiansen O, Koch H, Jo/rgensen P. Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory The Journal of Chemical Physics. 105: 5082-5090. DOI: 10.1063/1.472352 |
0.714 |
|
| 1996 |
Christiansen O, Koch H, Jo/rgensen P. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies The Journal of Chemical Physics. 105: 1451-1459. DOI: 10.1063/1.472007 |
0.771 |
|
| 1996 |
Christiansen O, Koch H, Halkier A, Jo/rgensen P, Helgaker T, Sánchez de Merás A. Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene The Journal of Chemical Physics. 105: 6921-6939. DOI: 10.1063/1.471985 |
0.781 |
|
| 1996 |
Koch H, Sánchez de Merás A, Helgaker T, Christiansen O. The integral‐direct coupled cluster singles and doubles model The Journal of Chemical Physics. 104: 4157-4165. DOI: 10.1063/1.471227 |
0.657 |
|
| 1996 |
Fernández B, Christiansen O, Bludsky O, Jo/rgensen P, Mikkelsen KV. Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents The Journal of Chemical Physics. 104: 629-635. DOI: 10.1063/1.470858 |
0.408 |
|
| 1996 |
Christiansen O, Koch H, Jørgensen P, Helgaker T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene Chemical Physics Letters. 263: 530-539. DOI: 10.1016/S0009-2614(96)01245-6 |
0.764 |
|
| 1996 |
Christiansen O, Olsen J, Jørgensen P, Koch H, Malmqvist P. On the inherent divergence in the Møller-Plesset series. The neon atom — a test case Chemical Physics Letters. 261: 369-378. DOI: 10.1016/0009-2614(96)00974-8 |
0.766 |
|
| 1996 |
Christiansen O, Koch H, Jørgensen P, Olsen J. Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory Chemical Physics Letters. 256: 185-194. DOI: 10.1016/0009-2614(96)00394-6 |
0.815 |
|
| 1995 |
Christiansen O, Koch H, Jo/rgensen P. Response functions in the CC3 iterative triple excitation model The Journal of Chemical Physics. 103: 7429-7441. DOI: 10.1063/1.470315 |
0.765 |
|
| 1995 |
Koch H, Christiansen O, Jørgensen P, Olsen J. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models Chemical Physics Letters. 244: 75-82. DOI: 10.1016/0009-2614(95)00914-P |
0.804 |
|
| 1995 |
Christiansen O, Koch H, Jørgensen P. The second-order approximate coupled cluster singles and doubles model CC2 Chemical Physics Letters. 243: 409-418. DOI: 10.1016/0009-2614(95)00841-Q |
0.755 |
|
| 1995 |
Jaszuński M, Szymański S, Christiansen O, Jørgensen P, Helgaker T, Ruud K. NMR properties of N3−. A comparison of theory and experiment Chemical Physics Letters. 243: 144-150. DOI: 10.1016/0009-2614(95)00806-F |
0.558 |
|
| 1994 |
Koch H, Christiansen O, Kobayashi R, Jørgensen P, Helgaker T. A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model Chemical Physics Letters. 228: 233-238. DOI: 10.1016/0009-2614(94)00898-1 |
0.733 |
|
| 1993 |
Christiansen O, Jørgensen P. The hyperpolarizability of neon revisited Chemical Physics Letters. 207: 367-371. DOI: 10.1016/0009-2614(93)89015-A |
0.532 |
|
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