| Year |
Citation |
Score |
| 2023 |
Van den Heuvel W, Reinholdt P, Kongsted J. Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model. The Journal of Physical Chemistry. B. 127: 3248-3256. PMID 37002869 DOI: 10.1021/acs.jpcb.2c08721 |
0.332 |
|
| 2022 |
Jørgensen FK, Reinholdt P, Hedegård ED, Kongsted J. Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model. Journal of Chemical Theory and Computation. PMID 36332108 DOI: 10.1021/acs.jctc.2c00829 |
0.309 |
|
| 2022 |
Van den Heuvel W, Reinholdt P, Jensen HJA, Kongsted J. Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and -nitrophenolate in Water. Journal of Chemical Theory and Computation. PMID 36131620 DOI: 10.1021/acs.jctc.2c00739 |
0.322 |
|
| 2021 |
Dundas KOHM, Beerepoot MTP, Ringholm M, Reine S, Bast R, List NH, Kongsted J, Ruud K, Olsen JMH. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. PMID 34009969 DOI: 10.1021/acs.jctc.0c01323 |
0.332 |
|
| 2020 |
Reinholdt P, Jørgensen FK, Kongsted J, Olsen JMH. Polarizable Density Embedding for Large Biomolecular Systems. Journal of Chemical Theory and Computation. PMID 32991163 DOI: 10.1021/acs.jctc.0c00763 |
0.345 |
|
| 2020 |
Hornum M, Reinholdt P, Zaręba JK, Jensen BB, Wüstner D, Samoć M, Nielsen P, Kongsted J. One- and two-photon solvatochromism of the fluorescent dye Nile Red and its CF, F and Br-substituted analogues. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 32869822 DOI: 10.1039/D0Pp00076K |
0.316 |
|
| 2020 |
Marefat Khah A, Reinholdt P, Nuernberger P, Kongsted J, Hattig C. Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement After Photo-Excitation. Journal of Chemical Theory and Computation. PMID 32584570 DOI: 10.1021/Acs.Jctc.0C00489 |
0.608 |
|
| 2020 |
Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Hjorth Dundas KO, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio R, List NH, Faber R, Cabral Tenorio BN, Bast R, ... ... Kongsted J, et al. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of Chemical Physics. 152: 214115. PMID 32505165 DOI: 10.1063/1.5144298 |
0.505 |
|
| 2020 |
Moesgaard L, Reinholdt P, Wüstner D, Kongsted J. Modeling the sterol-binding domain of Aster-A provides insight into its multi-ligand specificity. Journal of Chemical Information and Modeling. PMID 32233488 DOI: 10.1021/Acs.Jcim.0C00086 |
0.356 |
|
| 2020 |
Marefat Khah A, Reinholdt P, Olsen JMH, Kongsted J, Hattig C. Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Journal of Chemical Theory and Computation. PMID 32031806 DOI: 10.1021/Acs.Jctc.9B01162 |
0.624 |
|
| 2019 |
Prioli S, Reinholdt P, Hornum M, Kongsted J. Rational Design of Nile Red Analogs for Sensing in Membranes. The Journal of Physical Chemistry. B. PMID 31730348 DOI: 10.1021/Acs.Jpcb.9B09691 |
0.33 |
|
| 2019 |
Reinholdt P, Wind S, Wüstner D, Kongsted J. Computational Characterization of a Cholesterol Based Molecular Rotor in Lipid Membranes. The Journal of Physical Chemistry. B. PMID 31381343 DOI: 10.1021/Acs.Jpcb.9B04967 |
0.316 |
|
| 2019 |
Bonvicini A, Reinholdt P, Tognetti V, Joubert L, Wüstner D, Kongsted J. Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study. Physical Chemistry Chemical Physics : Pccp. 21: 15487-15503. PMID 31259332 DOI: 10.1039/C9Cp01902B |
0.369 |
|
| 2019 |
Stendevad J, Hornum M, Wüstner D, Kongsted J. Photophysical investigation of two emissive nucleosides exhibiting gigantic stokes shifts. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 31231745 DOI: 10.1039/C9Pp00172G |
0.386 |
|
| 2019 |
Stendevad J, Kongsted J, Steinmann C. Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2430-5 |
0.673 |
|
| 2018 |
Reinholdt P, Nørby MS, Kongsted J. Modeling of Magnetic Circular Dichroism and UV/vis absorption spectra using Fluctuating Charges or Polarizable Embedding within a resonant-convergent response theory formalism. Journal of Chemical Theory and Computation. PMID 30407811 DOI: 10.1021/Acs.Jctc.8B00660 |
0.439 |
|
| 2018 |
Poongavanam V, Corona A, Steinmann C, Scipione L, Grandi N, Pandolfi F, Di Santo R, Costi R, Esposito F, Tramontano E, Kongsted J. Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies. Medchemcomm. 9: 562-575. PMID 30108947 DOI: 10.1039/C7Md00600D |
0.584 |
|
| 2018 |
Scheurer M, Herbst MF, Reinholdt P, Olsen JMH, Dreuw A, Kongsted J. Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of Chemical Theory and Computation. PMID 30086234 DOI: 10.1021/Acs.Jctc.8B00576 |
0.365 |
|
| 2018 |
Kjellgren ER, Haugaard Olsen JM, Kongsted J. Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better? Journal of Chemical Theory and Computation. PMID 29969562 DOI: 10.1021/Acs.Jctc.8B00202 |
0.441 |
|
| 2018 |
Nielsen C, Nørby MS, Kongsted J, Solov'yov IA. Absorption Spectra of FAD Embedded in Cryptochromes. The Journal of Physical Chemistry Letters. 3618-3623. PMID 29905481 DOI: 10.1021/Acs.Jpclett.8B01528 |
0.301 |
|
| 2018 |
Hr Scaron Ak D, Nørby MS, Coriani S, Kongsted J. One-photon absorption properties from a hybrid Polarizable Density Embedding/Complex Polarization Propagator approach for polarizable solutions. Journal of Chemical Theory and Computation. PMID 29547283 DOI: 10.1021/Acs.Jctc.8B00155 |
0.396 |
|
| 2018 |
Hr Scaron Ak D, Olsen JMH, Kongsted J. The Polarizable Density Embedding Coupled Cluster Method. Journal of Chemical Theory and Computation. PMID 29444404 DOI: 10.1021/Acs.Jctc.7B01153 |
0.413 |
|
| 2018 |
Curutchet C, Cupellini L, Kongsted J, Corni S, Frediani L, Steindal AH, Guido CA, Scalmani G, Mennucci B. Density-Dependent Formulation of Dispersion-Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models. Journal of Chemical Theory and Computation. PMID 29439575 DOI: 10.1021/Acs.Jctc.7B00912 |
0.451 |
|
| 2018 |
Nørby MS, Coriani S, Kongsted J. Modeling magnetic circular dichroism within the polarizable embedding approach Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2220-5 |
0.38 |
|
| 2018 |
Steinmann C, Reinholdt P, Nørby MS, Kongsted J, Olsen JMH. Response properties of embedded molecules through the polarizable embedding model International Journal of Quantum Chemistry. 119: e25717. DOI: 10.1002/Qua.25717 |
0.609 |
|
| 2017 |
Nåbo LJ, Modzel M, Krishnan K, Covey DF, Fujiwara H, Ory DS, Szomek M, Khandelia H, Wüstner D, Kongsted J. Structural design of intrinsically fluorescent oxysterols. Chemistry and Physics of Lipids. PMID 29287905 DOI: 10.1016/J.Chemphyslip.2017.12.005 |
0.313 |
|
| 2017 |
Reinholdt P, Kongsted J, Olsen JMH. Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling. The Journal of Physical Chemistry Letters. 8: 5949-5958. PMID 29178794 DOI: 10.1021/Acs.Jpclett.7B02788 |
0.388 |
|
| 2017 |
Nåbo LJ, Olsen JMH, Martínez TJ, Kongsted J. The quality of the embedding potential is decisive for minimal quantum region size in embedding calculations - the case of the green fluorescent protein. Journal of Chemical Theory and Computation. PMID 29099597 DOI: 10.1021/Acs.Jctc.7B00528 |
0.427 |
|
| 2017 |
Nørby MS, Olsen JMH, Steinmann C, Kongsted J. Modeling electronic circular dichroism within the polarizable embedding approach. Journal of Chemical Theory and Computation. PMID 28825811 DOI: 10.1021/Acs.Jctc.7B00712 |
0.667 |
|
| 2017 |
Hršak D, Olsen JMH, Kongsted J. Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model. Journal of Computational Chemistry. PMID 28643344 DOI: 10.1002/Jcc.24859 |
0.469 |
|
| 2017 |
List NH, Norman P, Kongsted J, Jensen HJA. A quantum-mechanical perspective on linear response theory within polarizable embedding. The Journal of Chemical Physics. 146: 234101. PMID 28641427 DOI: 10.1063/1.4985565 |
0.382 |
|
| 2017 |
Hedegård ED, Bast R, Kongsted J, Olsen JMH, Jensen HJA. Relativistic Polarizable Embedding. Journal of Chemical Theory and Computation. PMID 28493714 DOI: 10.1021/Acs.Jctc.7B00162 |
0.456 |
|
| 2017 |
Witzke S, List NH, Olsen JM, Steinmann C, Petersen M, Beerepoot MT, Kongsted J. An averaged polarizable potential for multiscale modeling in phospholipid membranes. Journal of Computational Chemistry. PMID 28160294 DOI: 10.1002/Jcc.24718 |
0.627 |
|
| 2017 |
Nåbo LJ, List NH, Steinmann C, Kongsted J. Computational approach to evaluation of optical properties of membrane probes. Journal of Chemical Theory and Computation. PMID 28042967 DOI: 10.1021/Acs.Jctc.6B01017 |
0.603 |
|
| 2016 |
Steinmann C, Bratholm LA, Olsen JM, Kongsted J. Automated Fragmentation Polarizable Embedding DFT Calculations of NMR Shielding Constants of Proteins with Application to Chemical Shift Predictions. Journal of Chemical Theory and Computation. PMID 27992211 DOI: 10.1021/Acs.Jctc.6B00965 |
0.66 |
|
| 2016 |
Poongavanam V, Kongsted J. Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method. Journal of Molecular Graphics & Modelling. 70: 236-245. PMID 27770746 DOI: 10.1016/J.Jmgm.2016.06.008 |
0.321 |
|
| 2016 |
Steindal AH, Beerepoot MT, Ringholm M, List NH, Ruud K, Kongsted J, Olsen JM. Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems. Physical Chemistry Chemical Physics : Pccp. 18: 28339-28352. PMID 27722558 DOI: 10.1039/C6Cp05297E |
0.472 |
|
| 2016 |
Nåbo LJ, Olsen JM, Holmgaard List N, Solanko LM, Wüstner D, Kongsted J. Embedding beyond electrostatics-The role of wave function confinement. The Journal of Chemical Physics. 145: 104102. PMID 27634246 DOI: 10.1063/1.4962367 |
0.346 |
|
| 2016 |
Nørby MS, Steinmann C, Olsen JM, Li H, Kongsted J. Computational approach for studying optical properties of DNA systems in solution. Journal of Chemical Theory and Computation. PMID 27585250 DOI: 10.1021/Acs.Jctc.6B00706 |
0.65 |
|
| 2016 |
Poongavanam V, Kongsted J, Wüstner D. Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 Protein. Biochemistry. 55: 5165-79. PMID 27533706 DOI: 10.1021/Acs.Biochem.6B00217 |
0.31 |
|
| 2016 |
List NH, Olsen JM, Kongsted J. Excited states in large molecular systems through polarizable embedding. Physical Chemistry Chemical Physics : Pccp. 18: 20234-50. PMID 27416749 DOI: 10.1039/C6Cp03834D |
0.438 |
|
| 2016 |
S Nørby M, Magnus Haugaard Olsen J, Kongsted J, Aagard Jensen HJ. Multipole moments for embedding potentials: Exploring different atomic allocation algorithms. Journal of Computational Chemistry. 37: 1887-96. PMID 27187063 DOI: 10.1002/Jcc.24403 |
0.423 |
|
| 2016 |
Reese A, List NH, Kongsted J, Solov'yov IA. How Far Does a Receptor Influence Vibrational Properties of an Odorant? Plos One. 11: e0152345. PMID 27014869 DOI: 10.1371/Journal.Pone.0152345 |
0.32 |
|
| 2016 |
List NH, Jensen HJ, Kongsted J. Local electric fields and molecular properties in heterogeneous environments through polarizable embedding. Physical Chemistry Chemical Physics : Pccp. 18: 10070-80. PMID 27007060 DOI: 10.1039/C6Cp00669H |
0.378 |
|
| 2016 |
Beerepoot MT, Steindal AH, List NH, Kongsted J, Olsen JM. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties. Journal of Chemical Theory and Computation. 12: 1684-95. PMID 26938368 DOI: 10.1021/Acs.Jctc.5B01000 |
0.41 |
|
| 2016 |
Schwabe T, Beerepoot MT, Olsen JM, Kongsted J. Correction: Analysis of computational models for an accurate study of electronic excitations in GFP. Physical Chemistry Chemical Physics : Pccp. 18: 1349. PMID 26666172 DOI: 10.1039/C5Cp90225H |
0.315 |
|
| 2016 |
Nørby MS, Vahtras O, Norman P, Kongsted J. Assessing frequency-dependent site polarisabilities in linear response polarisable embedding Molecular Physics. 115: 39-47. DOI: 10.1080/00268976.2016.1177667 |
0.318 |
|
| 2015 |
Andreussi O, Knecht S, Marian CM, Kongsted J, Mennucci B. Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. 11: 655-666. PMID 26579601 DOI: 10.1021/Ct5011246 |
0.422 |
|
| 2015 |
Steinmann C, Kongsted J. Electronic Energy Transfer in Polarizable Heterogeneous Environments: A Systematic Investigation of Different Quantum Chemical Approaches. Journal of Chemical Theory and Computation. 11: 4283-93. PMID 26575923 DOI: 10.1021/Acs.Jctc.5B00470 |
0.682 |
|
| 2015 |
List NH, Zaleśny R, Murugan NA, Kongsted J, Bartkowiak W, Ågren H. Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations. Journal of Chemical Theory and Computation. 11: 4182-4188. PMID 26575913 DOI: 10.1021/Acs.Jctc.5B00538 |
0.361 |
|
| 2015 |
Olsen JM, List NH, Kristensen K, Kongsted J. Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials. Journal of Chemical Theory and Computation. 11: 1832-42. PMID 26574389 DOI: 10.1021/Acs.Jctc.5B00078 |
0.469 |
|
| 2015 |
Kjellgren ER, Glue OE, Reinholdt P, Meyer JE, Kongsted J, Poongavanam V. A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method. Journal of Molecular Graphics & Modelling. 61: 44-52. PMID 26188794 DOI: 10.1016/J.Jmgm.2015.06.010 |
0.319 |
|
| 2015 |
Beerepoot MT, Friese DH, List NH, Kongsted J, Ruud K. Benchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYP. Physical Chemistry Chemical Physics : Pccp. 17: 19306-14. PMID 26139162 DOI: 10.1039/C5Cp03241E |
0.365 |
|
| 2015 |
Olsen JM, Steinmann C, Ruud K, Kongsted J. Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy". The Journal of Physical Chemistry. A. 119: 6928. PMID 26103064 DOI: 10.1021/Acs.Jpca.5B05307 |
0.614 |
|
| 2015 |
Nåbo LJ, List NH, Witzke S, Wüstner D, Khandelia H, Kongsted J. Design of new fluorescent cholesterol and ergosterol analogs: Insights from theory. Biochimica Et Biophysica Acta. 1848: 2188-99. PMID 25963993 DOI: 10.1016/J.Bbamem.2015.04.018 |
0.351 |
|
| 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 |
0.419 |
|
| 2015 |
Hedegård ED, Olsen JM, Knecht S, Kongsted J, Jensen HJ. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method. The Journal of Chemical Physics. 142: 114113. PMID 25796237 DOI: 10.1063/1.4914922 |
0.467 |
|
| 2015 |
Nielsen CB, Sørensen HO, Kongsted J. Comparison between theoretically and experimentally determined electronic properties: applications to two-photon singlet oxygen sensitizers. The Journal of Physical Chemistry. A. 119: 1906-16. PMID 25647309 DOI: 10.1021/Jp5122849 |
0.372 |
|
| 2015 |
List NH, Beerepoot MT, Olsen JM, Gao B, Ruud K, Jensen HJ, Kongsted J. Molecular quantum mechanical gradients within the polarizable embedding approach--application to the internal vibrational Stark shift of acetophenone. The Journal of Chemical Physics. 142: 034119. PMID 25612701 DOI: 10.1063/1.4905909 |
0.447 |
|
| 2015 |
Olsen JM, Steinmann C, Ruud K, Kongsted J. Polarizable density embedding: a new QM/QM/MM-based computational strategy. The Journal of Physical Chemistry. A. 119: 5344-55. PMID 25594604 DOI: 10.1021/Jp510138K |
0.695 |
|
| 2015 |
Matczyszyn K, Olesiak-Banska J, Nakatani K, Yu P, Murugan NA, Zale?ny R, Roztoczy?ska A, Bednarska J, Bartkowiak W, Kongsted J, Ågren H, Samo? M. One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies. The Journal of Physical Chemistry. B. 119: 1515-22. PMID 25531561 DOI: 10.1021/Jp5071715 |
0.345 |
|
| 2015 |
Schwabe T, Beerepoot MT, Olsen JM, Kongsted J. Analysis of computational models for an accurate study of electronic excitations in GFP. Physical Chemistry Chemical Physics : Pccp. 17: 2582-8. PMID 25494098 DOI: 10.1039/C4Cp04524F |
0.399 |
|
| 2015 |
Olsen JMH, Steinmann C, Ruud K, Kongsted J. Polarizable density embedding: A new QM/QM/MM-based computational strategy Journal of Physical Chemistry A. 119: 5344-5355. DOI: 10.1021/jp510138k |
0.573 |
|
| 2015 |
Mudedla SK, Azhagiya Singam ER, Vijay Sundar J, Pedersen MN, Arul Murugan N, Kongsted J, Ågren H, Subramanian V. Enhancement of internal motions of lysozyme through interaction with gold nanoclusters and its optical imaging Journal of Physical Chemistry C. 119: 653-664. DOI: 10.1021/Jp508582C |
0.323 |
|
| 2015 |
Olsen JMH, Steinmann C, Ruud K, Kongsted J. Correction to "Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy" Journal of Physical Chemistry A. 119: 6928. DOI: 10.1021/acs.jpca.5b05307 |
0.578 |
|
| 2015 |
Olsen ST, Hansen T, Kongsted J, Mikkelsen KV. The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene Chemical Physics. 459: 40-44. DOI: 10.1016/J.Chemphys.2015.07.032 |
0.576 |
|
| 2014 |
Pedersen MN, Hedegård ED, Olsen JM, Kauczor J, Norman P, Kongsted J. Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method. Journal of Chemical Theory and Computation. 10: 1164-71. PMID 26580189 DOI: 10.1021/Ct400946K |
0.403 |
|
| 2014 |
Steinmann C, Olsen JM, Kongsted J. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential. Journal of Chemical Theory and Computation. 10: 981-8. PMID 26580177 DOI: 10.1021/Ct400880N |
0.688 |
|
| 2014 |
Murugan NA, Zaleśny R, Kongsted J, Ågren H. Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing. Journal of Chemical Theory and Computation. 10: 778-88. PMID 26580052 DOI: 10.1021/Ct400924U |
0.347 |
|
| 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 |
0.418 |
|
| 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, ... ... Kongsted J, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172 |
0.768 |
|
| 2014 |
Poongavanam V, Olsen JM, Kongsted J. Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes. Integrative Biology : Quantitative Biosciences From Nano to Macro. 6: 1010-22. PMID 25119978 DOI: 10.1039/C4Ib00111G |
0.351 |
|
| 2014 |
Pedersen MN, Hedegård ED, Kongsted J. Basis set error estimation for DFT calculations of electronic g-tensors for transition metal complexes. Journal of Computational Chemistry. 35: 1809-14. PMID 25060998 DOI: 10.1002/Jcc.23688 |
0.348 |
|
| 2014 |
Olsen ST, Arcisauskaite V, Hansen T, Kongsted J, Mikkelsen KV. Computational assignment of redox states to Coulomb blockade diamonds. Physical Chemistry Chemical Physics : Pccp. 16: 17473-8. PMID 25020007 DOI: 10.1039/C4Cp02055C |
0.627 |
|
| 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 |
0.362 |
|
| 2014 |
Poongavanam V, Steinmann C, Kongsted J. Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition. Plos One. 9: e98659. PMID 24897431 DOI: 10.1371/Journal.Pone.0098659 |
0.643 |
|
| 2014 |
Pourmousa M, Róg T, Mikkeli R, Vattulainen L, Solanko LM, Wüstner D, List NH, Kongsted J, Karttunen M. Dehydroergosterol as an analogue for cholesterol: why it mimics cholesterol so well-or does it? The Journal of Physical Chemistry. B. 118: 7345-57. PMID 24893063 DOI: 10.1021/Jp406883K |
0.341 |
|
| 2014 |
Hede T, Murugan NA, Kongsted J, Leck C, Ågren H. Simulations of light absorption of carbon particles in nanoaerosol clusters. The Journal of Physical Chemistry. A. 118: 1879-86. PMID 24547982 DOI: 10.1021/Jp412384J |
0.35 |
|
| 2014 |
Hedegård ED, Knecht S, Ryde U, Kongsted J, Saue T. Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates. Physical Chemistry Chemical Physics : Pccp. 16: 4853-63. PMID 24468665 DOI: 10.1039/C3Cp54393E |
0.413 |
|
| 2014 |
Silva DL, Murugan NA, Kongsted J, Ã…gren H, Canuto S. Self-aggregation and optical absorption of stilbazolium merocyanine in chloroform. The Journal of Physical Chemistry. B. 118: 1715-25. PMID 24467553 DOI: 10.1021/Jp411178H |
0.384 |
|
| 2014 |
List NH, Pimenta FM, Holmegaard L, Jensen RL, Etzerodt M, Schwabe T, Kongsted J, Ogilby PR, Christiansen O. Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin. Physical Chemistry Chemical Physics : Pccp. 16: 9950-9. PMID 24452275 DOI: 10.1039/C3Cp54470B |
0.327 |
|
| 2014 |
Poongavanam V, Steinmann C, Kongsted J. Summary of experimental and calculated energies of binding of HIV-1 RNase H inhibitors. Plos One. DOI: 10.1371/Journal.Pone.0098659.T002 |
0.604 |
|
| 2014 |
Poongavanam V, Steinmann C, Kongsted J. Models to identification. Plos One. DOI: 10.1371/Journal.Pone.0098659.G006 |
0.563 |
|
| 2014 |
Poongavanam V, Steinmann C, Kongsted J. Residues contribution to Binding affinity. Plos One. DOI: 10.1371/Journal.Pone.0098659.G003 |
0.553 |
|
| 2014 |
Poongavanam V, Steinmann C, Kongsted J. 2D chemical structures of RNH inhibitors and QM/MM components. Plos One. DOI: 10.1371/Journal.Pone.0098659.G001 |
0.57 |
|
| 2014 |
Poongavanam V, Steinmann C, Kongsted J. Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition Plos One. 9. DOI: 10.1371/journal.pone.0098659 |
0.545 |
|
| 2014 |
Steinmann C, Olsen JMH, Kongsted J. Nuclear magnetic shielding constants from quantum mechanical/molecular mechanical calculations using polarizable embedding: Role of the embedding potential Journal of Chemical Theory and Computation. 10: 981-988. DOI: 10.1021/ct400880n |
0.615 |
|
| 2014 |
Liu X, Tavares L, Osadnik A, Lausen JL, Kongsted J, Lützen A, Rubahn H, Kjelstrup-Hansen J. Low-voltage organic phototransistors based on naphthyl end-capped oligothiophene nanofibers Organic Electronics. 15: 1273-1281. DOI: 10.1016/J.Orgel.2014.02.023 |
0.351 |
|
| 2014 |
Beerepoot MTP, Steindal AH, Ruud K, Olsen JMH, Kongsted J. Convergence of environment polarization effects in multiscale modeling of excitation energies Computational and Theoretical Chemistry. 304-311. DOI: 10.1016/J.Comptc.2014.03.022 |
0.423 |
|
| 2014 |
Eriksen JJ, Solanko LM, Nåbo LJ, Wüstner D, Sauer SPA, Kongsted J. The Second-Order Polarization Propagator Approximation (SOPPA) method coupled to the polarizable continuum model Computational and Theoretical Chemistry. 54-60. DOI: 10.1016/J.Comptc.2014.02.034 |
0.427 |
|
| 2014 |
Hedegård ED, Jensen HJA, Kongsted J. Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead International Journal of Quantum Chemistry. 114: 1102-1107. DOI: 10.1002/Qua.24632 |
0.326 |
|
| 2013 |
Murugan NA, Kongsted J, Ågren H. pH-Induced Modulation of One- and Two-Photon Absorption Properties in a Naphthalene-Based Molecular Probe. Journal of Chemical Theory and Computation. 9: 3660-9. PMID 26584119 DOI: 10.1021/Ct400357T |
0.345 |
|
| 2013 |
Hedegård ED, Kongsted J, Sauer SP. Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory. Journal of Chemical Theory and Computation. 9: 2380-8. PMID 26583728 DOI: 10.1021/Ct400171C |
0.351 |
|
| 2013 |
Guido CA, Knecht S, Kongsted J, Mennucci B. Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution. Journal of Chemical Theory and Computation. 9: 2209-20. PMID 26583715 DOI: 10.1021/Ct400021C |
0.392 |
|
| 2013 |
List NH, Curutchet C, Knecht S, Mennucci B, Kongsted J. Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex. Journal of Chemical Theory and Computation. 9: 4928-38. PMID 26583411 DOI: 10.1021/Ct400560M |
0.338 |
|
| 2013 |
Murugan NA, Olsen JM, Kongsted J, Rinkevicius Z, Aidas K, Ågren H. Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe. The Journal of Physical Chemistry Letters. 4: 70-7. PMID 26291214 DOI: 10.1021/Jz3018557 |
0.301 |
|
| 2013 |
Wielgus M, Zaleśny R, Murugan NA, Kongsted J, Ågren H, Samoc M, Bartkowiak W. Two-photon solvatochromism II: Experimental and theoretical study of solvent effects on the two-photon absorption spectrum of reichardt's dye Chemphyschem. 14: 3731-3739. PMID 24106066 DOI: 10.1002/Cphc.201300695 |
0.365 |
|
| 2013 |
Knecht S, Marian CM, Kongsted J, Mennucci B. On the photophysics of carotenoids: a multireference DFT study of peridinin. The Journal of Physical Chemistry. B. 117: 13808-15. PMID 24090414 DOI: 10.1021/Jp4078739 |
0.344 |
|
| 2013 |
Poongavanam V, Kongsted J. Virtual screening models for prediction of HIV-1 RT associated RNase H inhibition. Plos One. 8: e73478. PMID 24066050 DOI: 10.1371/Journal.Pone.0073478 |
0.301 |
|
| 2013 |
Olesiak-Banska J, Matczyszyn K, Zaleśny R, Murugan NA, Kongsted J, Ågren H, Bartkowiak W, Samoc M. Revealing spectral features in two-photon absorption spectrum of hoechst 33342: A combined experimental and quantum-chemical study Journal of Physical Chemistry B. 117: 12013-12019. PMID 24016295 DOI: 10.1021/Jp407144K |
0.333 |
|
| 2013 |
Hedegård ED, List NH, Jensen HJ, Kongsted J. The multi-configuration self-consistent field method within a polarizable embedded framework. The Journal of Chemical Physics. 139: 044101. PMID 23901954 DOI: 10.1063/1.4811835 |
0.448 |
|
| 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 |
0.626 |
|
| 2013 |
Beerepoot MTP, Steindal AH, Kongsted J, Brandsdal BO, Frediani L, Ruud K, Olsen JMH. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins Physical Chemistry Chemical Physics. 15: 4735-4743. PMID 23426505 DOI: 10.1039/C3Cp44659J |
0.395 |
|
| 2013 |
Aidas K, Olsen JM, Kongsted J, Ågren H. Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics. The Journal of Physical Chemistry. B. 117: 2069-80. PMID 23356863 DOI: 10.1021/Jp311863X |
0.391 |
|
| 2013 |
Aidas K, Ågren H, Kongsted J, Laaksonen A, Mocci F. A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 15: 1621-31. PMID 23247548 DOI: 10.1039/C2Cp41993A |
0.399 |
|
| 2013 |
Curutchet C, Novoderezhkin VI, Kongsted J, Muñoz-Losa A, van Grondelle R, Scholes GD, Mennucci B. Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation. The Journal of Physical Chemistry. B. 117: 4263-73. PMID 22992117 DOI: 10.1021/Jp305033D |
0.415 |
|
| 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 |
0.547 |
|
| 2013 |
List NH, Jensen HJA, Kongsted J, Hedegård ED. A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-consistent Field Theory Advances in Quantum Chemistry. 66: 195-238. DOI: 10.1016/B978-0-12-408099-7.00004-0 |
0.377 |
|
| 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 |
0.659 |
|
| 2012 |
Li X, Rinkevicius Z, Kongsted J, Murugan NA, Ågren H. Binding Mechanism and Magnetic Properties of a Multifunctional Spin Label for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic Simulations and First-Principles Calculations. Journal of Chemical Theory and Computation. 8: 4766-74. PMID 26605629 DOI: 10.1021/Ct300606Q |
0.325 |
|
| 2012 |
Hedegård ED, Jensen F, Kongsted J. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths. Journal of Chemical Theory and Computation. 8: 4425-4433. PMID 26605602 DOI: 10.1021/Ct300359S |
0.334 |
|
| 2012 |
Rinkevicius Z, Frecuş B, Murugan NA, Vahtras O, Kongsted J, Ågren H. Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril. Journal of Chemical Theory and Computation. 8: 257-63. PMID 26592886 DOI: 10.1021/Ct200816Z |
0.307 |
|
| 2012 |
List NH, Olsen JM, Jensen HJ, Steindal AH, Kongsted J. Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore. The Journal of Physical Chemistry Letters. 3: 3513-21. PMID 26290981 DOI: 10.1021/Jz3014858 |
0.351 |
|
| 2012 |
Murugan NA, Aidas K, Kongsted J, Rinkevicius Z, Ågren H. NMR spin-spin coupling constants in polymethine dyes as polarity indicators. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 11677-84. PMID 22887687 DOI: 10.1002/Chem.201200270 |
0.351 |
|
| 2012 |
Hedegård ED, Kongsted J, Sauer SP. Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metals. Physical Chemistry Chemical Physics : Pccp. 14: 10669-76. PMID 22785432 DOI: 10.1039/C2Cp40969K |
0.387 |
|
| 2012 |
Silva DL, Murugan NA, Kongsted J, Rinkevicius Z, Canuto S, Ågren H. The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution. The Journal of Physical Chemistry. B. 116: 8169-81. PMID 22694126 DOI: 10.1021/Jp3032034 |
0.458 |
|
| 2012 |
Eriksen JJ, Sauer SP, Mikkelsen KV, Jensen HJ, Kongsted J. On the importance of excited state dynamic response electron correlation in polarizable embedding methods. Journal of Computational Chemistry. 33: 2012-22. PMID 22685085 DOI: 10.1002/Jcc.23032 |
0.574 |
|
| 2012 |
Steindal AH, Olsen JMH, Ruud K, Frediani L, Kongsted J. A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein Physical Chemistry Chemical Physics. 14: 5440-5451. PMID 22407300 DOI: 10.1039/C2Cp23537D |
0.417 |
|
| 2012 |
Kupka T, Nieradka M, Stachów M, Pluta T, Nowak P, Kjær H, Kongsted J, Kaminsky J. Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules. The Journal of Physical Chemistry. A. 116: 3728-38. PMID 22401301 DOI: 10.1021/Jp212588H |
0.357 |
|
| 2012 |
Hansen SW, Stein PC, Sørensen A, Share AI, Witlicki EH, Kongsted J, Flood AH, Jeppesen JO. Quantification of the π-π interactions that govern tertiary structure in donor-acceptor [2]pseudorotaxanes. Journal of the American Chemical Society. 134: 3857-63. PMID 22280483 DOI: 10.1021/Ja210861V |
0.31 |
|
| 2012 |
Murugan NA, Kongsted J, Rinkevicius Z, Ågren H. Color modeling of protein optical probes. Physical Chemistry Chemical Physics : Pccp. 14: 1107-12. PMID 22134524 DOI: 10.1039/C1Cp23060C |
0.366 |
|
| 2012 |
Steindal AH, Olsen JMH, Frediani L, Kongsted J, Ruud K. Parallelization of the polarizable embedding scheme for higher-order response functions Molecular Physics. 110: 2579-2586. DOI: 10.1080/00268976.2012.721016 |
0.457 |
|
| 2012 |
Murugan NA, Dasgupta I, Chakraborty A, Ganguli N, Kongsted J, Ågren H. How crucial are finite temperature and solvent effects on structure and absorption spectra of Si10? Journal of Physical Chemistry C. 116: 26618-26624. DOI: 10.1021/Jp308737U |
0.328 |
|
| 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 |
0.369 |
|
| 2011 |
Söderhjelm P, Kongsted J, Ryde U. Conformational Dependence of Isotropic Polarizabilities. Journal of Chemical Theory and Computation. 7: 1404-14. PMID 26610132 DOI: 10.1021/Ct100714E |
0.335 |
|
| 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 |
0.491 |
|
| 2011 |
Hedegård ED, Kongsted J, Sauer SP. Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-Zn. Journal of Chemical Theory and Computation. 7: 4077-87. PMID 26598353 DOI: 10.1021/Ct200587K |
0.372 |
|
| 2011 |
Rinkevicius Z, Murugan NA, Kongsted J, Frecuş B, Steindal AH, Ågren H. Density Functional Restricted-Unrestricted/Molecular Mechanics Theory for Hyperfine Coupling Constants of Molecules in Solution. Journal of Chemical Theory and Computation. 7: 3261-71. PMID 26598160 DOI: 10.1021/Ct2003572 |
0.385 |
|
| 2011 |
Kjaer H, Sauer SP, Kongsted J. The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation. Journal of Computational Chemistry. 32: 3168-74. PMID 21953553 DOI: 10.1002/Jcc.21897 |
0.403 |
|
| 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 |
0.39 |
|
| 2011 |
Eriksen JJ, Olsen JM, Aidas K, Ågren H, Mikkelsen KV, Kongsted J. Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solution. Journal of Computational Chemistry. 32: 2853-64. PMID 21732391 DOI: 10.1002/Jcc.21867 |
0.556 |
|
| 2011 |
Genheden S, Mikulskis P, Hu L, Kongsted J, Söderhjelm P, Ryde U. Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration. Journal of the American Chemical Society. 133: 13081-92. PMID 21728337 DOI: 10.1021/Ja202972M |
0.313 |
|
| 2011 |
Arul Murugan N, Kongsted J, Rinkevicius Z, Aidas K, Mikkelsen KV, Ågren H. Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution. Physical Chemistry Chemical Physics : Pccp. 13: 12506-16. PMID 21660320 DOI: 10.1039/C1Cp20611G |
0.618 |
|
| 2011 |
Rinkevicius Z, Murugan NA, Kongsted J, Aidas K, Steindal AH, Agren H. Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules. The Journal of Physical Chemistry. B. 115: 4350-8. PMID 21449574 DOI: 10.1021/Jp1108653 |
0.444 |
|
| 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 |
0.494 |
|
| 2011 |
Steindal AH, Ruud K, Frediani L, Aidas K, Kongsted J. Excitation energies in solution: the fully polarizable QM/MM/PCM method. The Journal of Physical Chemistry. B. 115: 3027-37. PMID 21391548 DOI: 10.1021/Jp1101913 |
0.474 |
|
| 2011 |
Curutchet C, Kongsted J, Muñoz-Losa A, Hossein-Nejad H, Scholes GD, Mennucci B. Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein. Journal of the American Chemical Society. 133: 3078-84. PMID 21322565 DOI: 10.1021/Ja110053Y |
0.388 |
|
| 2011 |
Kjær H, Sauer SP, Kongsted J. Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide. The Journal of Chemical Physics. 134: 044514. PMID 21280755 DOI: 10.1063/1.3546033 |
0.417 |
|
| 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 |
0.311 |
|
| 2011 |
Murugan NA, Kongsted J, Rinkevicius Z, Agren H. Demystifying the solvatochromic reversal in Brooker's merocyanine dye. Physical Chemistry Chemical Physics : Pccp. 13: 1290-2. PMID 21132167 DOI: 10.1039/C0Cp01014F |
0.356 |
|
| 2011 |
Zazza C, Olsen JM, Kongsted J. Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case Computational and Theoretical Chemistry. 974: 109-116. DOI: 10.1016/J.Comptc.2011.07.020 |
0.395 |
|
| 2011 |
Kjær H, Sauer SP, Kongsted J, Rusakov YY, Krivdin LB. Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin–spin coupling constants: Carbocycles Chemical Physics. 381: 35-43. DOI: 10.1016/J.Chemphys.2011.01.006 |
0.341 |
|
| 2011 |
Olsen JMH, Kongsted J. Molecular Properties through Polarizable Embedding Advances in Quantum Chemistry. 61: 107-143. DOI: 10.1016/B978-0-12-386013-2.00003-6 |
0.412 |
|
| 2011 |
Aidas K, Mikkelsen KV, Mennucci B, Kongsted J. Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches International Journal of Quantum Chemistry. 111: 1511-1520. DOI: 10.1002/Qua.22624 |
0.629 |
|
| 2010 |
Genheden S, Kongsted J, Söderhjelm P, Ryde U. Nonpolar Solvation Free Energies of Protein-Ligand Complexes. Journal of Chemical Theory and Computation. 6: 3558-68. PMID 26617102 DOI: 10.1021/Ct100272S |
0.405 |
|
| 2010 |
Söderhjelm P, Kongsted J, Ryde U. Ligand Affinities Estimated by Quantum Chemical Calculations. Journal of Chemical Theory and Computation. 6: 1726-37. PMID 26615702 DOI: 10.1021/Ct9006986 |
0.456 |
|
| 2010 |
Olsen JM, Aidas K, Mikkelsen KV, Kongsted J. Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study. Journal of Chemical Theory and Computation. 6: 249-56. PMID 26614335 DOI: 10.1021/Ct900502S |
0.592 |
|
| 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 |
0.482 |
|
| 2010 |
Kjaer H, Sauer SP, Kongsted J. Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD. The Journal of Chemical Physics. 133: 144106. PMID 20949986 DOI: 10.1063/1.3483197 |
0.319 |
|
| 2010 |
Murugan NA, Kongsted J, Rinkevicius Z, Aidas K, Ågren H. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques. The Journal of Physical Chemistry. B. 114: 13349-57. PMID 20925401 DOI: 10.1021/Jp1060717 |
0.425 |
|
| 2010 |
Murugan NA, Kongsted J, Rinkevicius Z, Agren H. Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship. Proceedings of the National Academy of Sciences of the United States of America. 107: 16453-8. PMID 20823263 DOI: 10.1073/Pnas.1006572107 |
0.363 |
|
| 2010 |
Söderhjelm P, Kongsted J, Genheden S, Ryde U. Estimates of ligand-binding affinities supported by quantum mechanical methods. Interdisciplinary Sciences, Computational Life Sciences. 2: 21-37. PMID 20640794 DOI: 10.1007/S12539-010-0083-0 |
0.4 |
|
| 2010 |
Kuhlman TS, Kongsted J, Mikkelsen KV, Møller KB, Sølling TI. Interpretation of the ultrafast photoinduced processes in pentacene thin films. Journal of the American Chemical Society. 132: 3431-9. PMID 20175536 DOI: 10.1021/Ja909166S |
0.545 |
|
| 2010 |
Aidas K, Mikkelsen KV, Kongsted J. On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions. Physical Chemistry Chemical Physics : Pccp. 12: 761-8. PMID 20066363 DOI: 10.1039/B915604F |
0.552 |
|
| 2010 |
Hansen T, Arcisauskaite V, Mikkelsen KV, Kongsted J, Mujica V. Nonlinear optical effects induced by nanoparticles in symmetric molecules Journal of Physical Chemistry C. 114: 20870-20876. DOI: 10.1021/Jp107633Z |
0.528 |
|
| 2010 |
Olsen JM, Aidas K, Kongsted J. Excited States in Solution through Polarizable Embedding Journal of Chemical Theory and Computation. 6: 3721-3734. DOI: 10.1021/Ct1003803 |
0.448 |
|
| 2010 |
Kongsted J, Mennucci B, Coutinho K, Canuto S. Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches Chemical Physics Letters. 484: 185-191. DOI: 10.1016/J.Cplett.2009.11.026 |
0.389 |
|
| 2009 |
Curutchet C, Muñoz-Losa A, Monti S, Kongsted J, Scholes GD, Mennucci B. Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Journal of Chemical Theory and Computation. 5: 1838-1848. PMID 26610008 DOI: 10.1021/Ct9001366 |
0.456 |
|
| 2009 |
Pedersen TB, Kongsted J, Crawford TD. Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density funcional theory. Chirality. 21: E68-75. PMID 19743487 DOI: 10.1002/Chir.20778 |
0.422 |
|
| 2009 |
Kongsted J, Söderhjelm P, Ryde U. How accurate are continuum solvation models for drug-like molecules? Journal of Computer-Aided Molecular Design. 23: 395-409. PMID 19444622 DOI: 10.1007/S10822-009-9271-6 |
0.356 |
|
| 2009 |
Møgelhøj A, Aidas K, Mikkelsen KV, Sauer SP, Kongsted J. Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics. The Journal of Chemical Physics. 130: 134508. PMID 19355752 DOI: 10.1063/1.3098255 |
0.546 |
|
| 2009 |
Pedersen TB, Kongsted J, Crawford TD, Ruud K. On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution. The Journal of Chemical Physics. 130: 034310. PMID 19173524 DOI: 10.1063/1.3054301 |
0.379 |
|
| 2009 |
Kongsted J, Ryde U. An improved method to predict the entropy term with the MM/PBSA approach. Journal of Computer-Aided Molecular Design. 23: 63-71. PMID 18781280 DOI: 10.1007/S10822-008-9238-Z |
0.357 |
|
| 2009 |
Aidas K, Kongsted J, Sabin JR, Oddershede J, Mikkelsen KV, Sauer SPA. The Effect of Solvation on the Mean Excitation Energy of Glycine The Journal of Physical Chemistry Letters. 1: 242-245. DOI: 10.1021/Jz900100D |
0.589 |
|
| 2009 |
Arcisauskaite V, Kongsted J, Hansen T, Mikkelsen KV. Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method Chemical Physics Letters. 470: 285-288. DOI: 10.1016/J.Cplett.2009.01.067 |
0.577 |
|
| 2008 |
Rydberg P, Hansen SM, Kongsted J, Norrby PO, Olsen L, Ryde U. Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450. Journal of Chemical Theory and Computation. 4: 673-81. PMID 26620942 DOI: 10.1021/Ct700313J |
0.313 |
|
| 2008 |
Kongsted J, Aidas K, Mikkelsen KV, Sauer SP. On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding. Journal of Chemical Theory and Computation. 4: 267-77. PMID 26620658 DOI: 10.1021/Ct700285J |
0.566 |
|
| 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 |
0.372 |
|
| 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 |
0.603 |
|
| 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 |
0.41 |
|
| 2008 |
Toffoli D, Kongsted J, Christiansen O. Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates. The Journal of Chemical Physics. 127: 204106. PMID 18052418 DOI: 10.1063/1.2805085 |
0.372 |
|
| 2008 |
Aidas K, Mikkelsen KV, Kongsted J. Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach Journal of Computational Methods in Sciences and Engineering. 7: 135-158. DOI: 10.3233/Jcm-2007-7204 |
0.617 |
|
| 2008 |
Møgelhøj A, Aidas K, Mikkelsen KV, Kongsted J. Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles Chemical Physics Letters. 460: 129-136. DOI: 10.1016/J.Cplett.2008.06.004 |
0.532 |
|
| 2008 |
Kongsted J, Ruud K. Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants Chemical Physics Letters. 451: 226-232. DOI: 10.1016/J.Cplett.2007.12.008 |
0.401 |
|
| 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 |
0.567 |
|
| 2007 |
Kongsted J, Ryde U, Wydra J, Jensen JH. Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases. Biochemistry. 46: 13581-92. PMID 17960918 DOI: 10.1021/Bi7016365 |
0.489 |
|
| 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 |
0.36 |
|
| 2007 |
Kongsted J, Mennucci B. How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models. The Journal of Physical Chemistry. A. 111: 9890-900. PMID 17845016 DOI: 10.1021/Jp074343W |
0.432 |
|
| 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 |
0.382 |
|
| 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 |
0.628 |
|
| 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 |
0.64 |
|
| 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 |
0.62 |
|
| 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 |
0.605 |
|
| 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 |
0.36 |
|
| 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 |
0.561 |
|
| 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 |
0.388 |
|
| 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 |
0.62 |
|
| 2006 |
Kongsted J, Pedersen TB, Jensen L, Hansen AE, Mikkelsen KV. Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide. Journal of the American Chemical Society. 128: 976-82. PMID 16417389 DOI: 10.1021/Ja056611E |
0.574 |
|
| 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 |
0.569 |
|
| 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 |
0.631 |
|
| 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 |
0.622 |
|
| 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 |
0.363 |
|
| 2005 |
Kongsted J, Pedersen TB, Strange M, Osted A, Hansen AE, Mikkelsen KV, Pawlowski F, Jørgensen P, Hättig C. Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution Chemical Physics Letters. 401: 385-392. DOI: 10.1016/J.Cplett.2004.11.082 |
0.665 |
|
| 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 |
0.608 |
|
| 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 |
0.597 |
|
| 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 |
0.599 |
|
| 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 |
0.622 |
|
| 2004 |
Gross A, Barnes I, Sørensen RM, Kongsted J, Mikkelsen KV. A Theoretical Study of the Reaction between CH3S(OH)CH3and O2† The Journal of Physical Chemistry A. 108: 8659-8671. DOI: 10.1021/Jp048852Z |
0.47 |
|
| 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 |
0.593 |
|
| 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 |
0.546 |
|
| 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 |
0.631 |
|
| 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 |
0.604 |
|
| 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 |
0.64 |
|
| 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 |
0.61 |
|
| 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 |
0.629 |
|
| 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 |
0.569 |
|
| 2002 |
Jensen L, Åstrand P, Osted A, Kongsted J, Mikkelsen KV. Polarizability of molecular clusters as calculated by a dipole interaction model The Journal of Chemical Physics. 116: 4001-4010. DOI: 10.1063/1.1433747 |
0.607 |
|
| 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 |
0.606 |
|
| 2001 |
Poulsen TD, Kongsted J, Osted A, Ogilby PR, Mikkelsen KV. The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach The Journal of Chemical Physics. 115: 2393-2400. DOI: 10.1063/1.1374559 |
0.592 |
|
| 2001 |
Kongsted J, Osted A, Jensen L, Åstrand P, Mikkelsen KV. Frequency-Dependent Polarizability of Boron Nitride Nanotubes: A Theoretical Study The Journal of Physical Chemistry B. 105: 10243-10248. DOI: 10.1021/Jp0121724 |
0.541 |
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