| Year |
Citation |
Score |
| 2020 |
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, ... ... Lindh R, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835 |
0.7 |
|
| 2020 |
Slanina T, Ayub R, Toldo J, Sundell J, Rabten W, Nicaso M, Alabugin IV, Gupta AK, Fdez Galván I, Lindh R, Orthaber A, Lewis RJ, Grönberg G, Bergman J, Ottosson H. On the Impact of Excited State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes. Journal of the American Chemical Society. PMID 32456426 DOI: 10.1021/Jacs.9B13769 |
0.649 |
|
| 2020 |
Battaglia S, Lindh R. Extended Dynamically Weighted CASPT2: The Best of Two Worlds. Journal of Chemical Theory and Computation. 16: 1555-1567. PMID 32027802 DOI: 10.1021/acs.jctc.9b01129 |
0.306 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Lindh R, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.712 |
|
| 2019 |
Li C, Lindh R, Evangelista FA. Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods. The Journal of Chemical Physics. 150: 144107. PMID 30981256 DOI: 10.1063/1.5088120 |
0.312 |
|
| 2019 |
Häse F, Fdez Galván I, Aspuru-Guzik A, Lindh R, Vacher M. How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry. Chemical Science. 10: 2298-2307. PMID 30881655 DOI: 10.1039/C8Sc04516J |
0.408 |
|
| 2019 |
Giussani A, Farahani P, Martínez-Muñoz D, Lundberg M, Lindh R, Roca-Sanjuán D. Molecular Basis of the Chemiluminescence Mechanism of Luminol. Chemistry (Weinheim An Der Bergstrasse, Germany). 25: 5202-5213. PMID 30720222 DOI: 10.1002/chem.201805918 |
0.784 |
|
| 2018 |
Tamayo-Mendoza T, Kreisbeck C, Lindh R, Aspuru-Guzik A. Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock. Acs Central Science. 4: 559-566. PMID 29806002 DOI: 10.1021/acscentsci.7b00586 |
0.438 |
|
| 2018 |
Aspuru-Guzik A, Lindh R, Reiher M. The Matter Simulation (R)evolution. Acs Central Science. 4: 144-152. PMID 29532014 DOI: 10.1021/Acscentsci.7B00550 |
0.422 |
|
| 2018 |
Vacher M, Fdez Galván I, Ding BW, Schramm S, Berraud-Pache R, Naumov P, Ferré N, Liu YJ, Navizet I, Roca-Sanjuán D, Baader WJ, Lindh R. Chemi- and Bioluminescence of Cyclic Peroxides. Chemical Reviews. PMID 29493234 DOI: 10.1021/Acs.Chemrev.7B00649 |
0.665 |
|
| 2017 |
Augusto FA, Francés-Monerris A, Fdez Galván I, Roca-Sanjuán D, Bastos EL, Baader WJ, Lindh R. Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones. Physical Chemistry Chemical Physics : Pccp. PMID 28106183 DOI: 10.1039/C6Cp08154A |
0.768 |
|
| 2017 |
Jorner K, Dreos A, Emanuelsson R, El Bakouri O, Fdez. Galván I, Börjesson K, Feixas F, Lindh R, Zietz B, Moth-Poulsen K, Ottosson H. Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems Journal of Materials Chemistry A. 5: 12369-12378. DOI: 10.1039/C7Ta04259K |
0.559 |
|
| 2016 |
Papadakis R, Li H, Bergman J, Lundstedt A, Jorner K, Ayub R, Haldar S, Jahn BO, Denisova A, Zietz B, Lindh R, Sanyal B, Grennberg H, Leifer K, Ottosson H. Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene. Nature Communications. 7: 12962. PMID 27708336 DOI: 10.1038/Ncomms12962 |
0.775 |
|
| 2016 |
Marazzi M, Mai S, Roca-Sanjuán D, Delcey MG, Lindh R, González L, Monari A. Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics. The Journal of Physical Chemistry Letters. 7: 622-6. PMID 26821061 DOI: 10.1021/Acs.Jpclett.5B02792 |
0.617 |
|
| 2016 |
Jorner K, Feixas F, Ayub R, Lindh R, Solà M, Ottosson H. Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26791436 DOI: 10.1002/Chem.201504924 |
0.781 |
|
| 2015 |
Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, ... ... Lindh R, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221 |
0.776 |
|
| 2015 |
Schalk O, Stenrup M, Geng T, Lindh R, Thomas RD, Feifel R, Hansson T. Influence of Alkoxy Groups on the Photoinduced Dynamics of Organic Molecules Exemplified on Alkyl Vinyl Ethers. The Journal of Physical Chemistry. A. 119: 11105-12. PMID 26490385 DOI: 10.1021/acs.jpca.5b06592 |
0.336 |
|
| 2015 |
Farahani P, Lundberg M, Lindh R, Roca-Sanjuán D. Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane. Physical Chemistry Chemical Physics : Pccp. 17: 18653-64. PMID 26119390 DOI: 10.1039/c5cp02269j |
0.595 |
|
| 2015 |
Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Bondo Pedersen T, Lindh R, Reiher M, González L. Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex. Physical Chemistry Chemical Physics : Pccp. 17: 14383-92. PMID 25767830 DOI: 10.1039/C4Cp05278A |
0.309 |
|
| 2015 |
Schapiro I, Roca-Sanjuán D, Lindh R, Olivucci M. A surface hopping algorithm for nonadiabatic minimum energy path calculations. Journal of Computational Chemistry. 36: 312-20. PMID 25564760 DOI: 10.1002/Jcc.23805 |
0.663 |
|
| 2014 |
Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation. 10: 3074-84. PMID 26588278 DOI: 10.1021/Ct500154K |
0.301 |
|
| 2014 |
Delcey MG, Freitag L, Pedersen TB, Aquilante F, Lindh R, González L. Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex. The Journal of Chemical Physics. 140: 174103. PMID 24811621 DOI: 10.1063/1.4873349 |
0.305 |
|
| 2014 |
Delcey MG, Pierloot K, Phung QM, Vancoillie S, Lindh R, Ryde U. Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase. Physical Chemistry Chemical Physics : Pccp. 16: 7927-38. PMID 24647807 DOI: 10.1039/C4Cp00253A |
0.585 |
|
| 2013 |
Farahani P, Roca-Sanjuán D, Zapata F, Lindh R. Revisiting the Nonadiabatic Process in 1,2-Dioxetane. Journal of Chemical Theory and Computation. 9: 5404-11. PMID 26592278 DOI: 10.1021/ct4007844 |
0.664 |
|
| 2013 |
Gozem S, Melaccio F, Lindh R, Krylov AI, Granovsky AA, Angeli C, Olivucci M. Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods. Journal of Chemical Theory and Computation. 9: 4495-506. PMID 26589167 DOI: 10.1021/Ct400460H |
0.35 |
|
| 2013 |
Sauri V, Gobbo JP, Serrano-Pérez JJ, Lundberg M, Coto PB, Serrano-Andrés L, Borin AC, Lindh R, Merchán M, Roca-Sanjuán D. Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism. Journal of Chemical Theory and Computation. 9: 481-96. PMID 26589049 DOI: 10.1021/Ct3006166 |
0.762 |
|
| 2013 |
Navizet I, Roca-Sanjuán D, Yue L, Liu YJ, Ferré N, Lindh R. Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state? Photochemistry and Photobiology. 89: 319-25. PMID 23057607 DOI: 10.1111/Php.12007 |
0.652 |
|
| 2012 |
Yue L, Roca-Sanjuán D, Lindh R, Ferré N, Liu YJ. Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone? Journal of Chemical Theory and Computation. 8: 4359-63. PMID 26605598 DOI: 10.1021/Ct3006562 |
0.682 |
|
| 2012 |
Chen SF, Navizet I, Roca-Sanjuán D, Lindh R, Liu YJ, Ferré N. Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study. Journal of Chemical Theory and Computation. 8: 2796-807. PMID 26592121 DOI: 10.1021/Ct300356J |
0.682 |
|
| 2012 |
Segarra-Martí J, Roca-Sanjuán D, Merchán M, Lindh R. On the photophysics and photochemistry of the water dimer. The Journal of Chemical Physics. 137: 244309. PMID 23277938 DOI: 10.1063/1.4772187 |
0.77 |
|
| 2012 |
Roca-Sanjuán D, Lundberg M, Mazziotti DA, Lindh R. Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase". Journal of Computational Chemistry. 33: 2124-6; author reply. PMID 22696241 DOI: 10.1002/Jcc.23040 |
0.657 |
|
| 2012 |
Dong H, Chen BZ, Huang MB, Lindh R. The Bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory. Journal of Computational Chemistry. 33: 537-49. PMID 22173959 DOI: 10.1002/jcc.22889 |
0.305 |
|
| 2011 |
Giussani A, Merchán M, Roca-Sanjuán D, Lindh R. Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach. Journal of Chemical Theory and Computation. 7: 4088-96. PMID 26598354 DOI: 10.1021/ct200646r |
0.782 |
|
| 2011 |
Roca-Sanjuán D, Delcey MG, Navizet I, Ferré N, Liu YJ, Lindh R. Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study. Journal of Chemical Theory and Computation. 7: 4060-9. PMID 26598351 DOI: 10.1021/Ct2004758 |
0.657 |
|
| 2011 |
Navizet I, Liu YJ, Ferré N, Roca-Sanjuán D, Lindh R. The chemistry of bioluminescence: an analysis of chemical functionalities. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3064-76. PMID 21997887 DOI: 10.1002/Cphc.201100504 |
0.634 |
|
| 2011 |
Schapiro I, Ryazantsev MN, Frutos LM, Ferré N, Lindh R, Olivucci M. The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects Journal of the American Chemical Society. 133: 3354-3364. PMID 21341699 DOI: 10.1021/Ja1056196 |
0.309 |
|
| 2011 |
Zuev D, Bravaya KB, Crawford TD, Lindh R, Krylov AI. Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore. The Journal of Chemical Physics. 134: 034310. PMID 21261356 DOI: 10.1063/1.3516211 |
0.304 |
|
| 2011 |
Robb M, Siegbahn P, Lindh R. Foreword International Journal of Quantum Chemistry. 111: 3255. DOI: 10.1002/Qua.23105 |
0.377 |
|
| 2011 |
Siegbahn P, lindh R. Björn O. Roos: 1937-2010 mentor, colleague, innovator International Journal of Quantum Chemistry. DOI: 10.1002/Qua.23104 |
0.308 |
|
| 2010 |
Boström J, Delcey MG, Aquilante F, Serrano-Andrés L, Pedersen TB, Lindh R. Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies. Journal of Chemical Theory and Computation. 6: 747-54. PMID 26613305 DOI: 10.1021/ct900612k |
0.696 |
|
| 2010 |
Mastalerz R, Widmark PO, Roos BO, Lindh R, Reiher M. Basis set representation of the electron density at an atomic nucleus. The Journal of Chemical Physics. 133: 144111. PMID 20949991 DOI: 10.1063/1.3491239 |
0.489 |
|
| 2010 |
Aquilante F, De Vico L, Ferré N, Ghigo G, Malmqvist PA, Neogrády P, Pedersen TB, Pitonák M, Reiher M, Roos BO, Serrano-Andrés L, Urban M, Veryazov V, Lindh R. MOLCAS 7: the next generation. Journal of Computational Chemistry. 31: 224-47. PMID 19499541 DOI: 10.1002/Jcc.21318 |
0.735 |
|
| 2008 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO, Borin AC. New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3. The Journal of Physical Chemistry. A. 112: 11431-5. PMID 18928264 DOI: 10.1021/Jp803213J |
0.534 |
|
| 2008 |
Wang X, Andrews L, Lindh R, Veryazov V, Roos BO. A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules. The Journal of Physical Chemistry. A. 112: 8030-7. PMID 18693715 DOI: 10.1021/Jp804469A |
0.496 |
|
| 2008 |
Aquilante F, Pedersen TB, Lindh R, Roos BO, Sánchez de Merás A, Koch H. Accurate ab initio density fitting for multiconfigurational self-consistent field methods. The Journal of Chemical Physics. 129: 024113. PMID 18624522 DOI: 10.1063/1.2953696 |
0.491 |
|
| 2008 |
Andrews L, Wang X, Lindh R, Roos BO, Marsden CJ. Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium. Angewandte Chemie (International Ed. in English). 47: 5366-70. PMID 18601262 DOI: 10.1002/Anie.200801120 |
0.451 |
|
| 2008 |
Andrews L, Wang X, Lindh R, Roos BO, Marsden CJ. ChemInform Abstract: Simple NUF3and PUF3Molecules with Triple Bonds to Uranium. Cheminform. 39. DOI: 10.1002/CHIN.200841017 |
0.449 |
|
| 2007 |
Roos BO, Lindh R, Cho HG, Andrews L. Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U). The Journal of Physical Chemistry. A. 111: 6420-4. PMID 17580834 DOI: 10.1021/Jp071914B |
0.455 |
|
| 2007 |
Söderhjelm P, Krogh JW, Karlström G, Ryde U, Lindh R. Accuracy of distributed multipoles and polarizabilities: comparison between the LoProp and MpProp models. Journal of Computational Chemistry. 28: 1083-90. PMID 17279548 DOI: 10.1002/Jcc.20632 |
0.489 |
|
| 2007 |
Gaenko AV, Devarajan A, Gagliardi L, Lindh R, Orlandi G. Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline Theoretical Chemistry Accounts. 118: 271-279. DOI: 10.1007/S00214-007-0319-1 |
0.338 |
|
| 2006 |
Serrano-Andrés L, Merchán M, Lindh R. Computation of conical intersections by using perturbation techniques. The Journal of Chemical Physics. 122: 104107. PMID 15836309 DOI: 10.1063/1.1866096 |
0.778 |
|
| 2005 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. New relativistic ANO basis sets for transition metal atoms. The Journal of Physical Chemistry. A. 109: 6575-9. PMID 16834004 DOI: 10.1021/Jp0581126 |
0.514 |
|
| 2005 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. New relativistic ANO basis sets for actinide atoms Chemical Physics Letters. 409: 295-299. DOI: 10.1016/J.Cplett.2005.05.011 |
0.512 |
|
| 2004 |
Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO. Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set Journal of Physical Chemistry A. 108: 2851-2858. DOI: 10.1021/Jp031064+ |
0.546 |
|
| 2004 |
Gusarov S, Malmqvist PA, Lindh R, Roos BO. Correlation potentials for a multiconfigurational-based density functional theory with exact exchange Theoretical Chemistry Accounts. 112: 84-94. DOI: 10.1007/S00214-004-0568-1 |
0.474 |
|
| 2004 |
Veryazov V, Widmark PO, Serrano-ANDRÉS L, Lindh R, Roos BO. 2MOLCAS as a development platform for quantum chemistry software International Journal of Quantum Chemistry. 100: 626-635. DOI: 10.1002/Qua.20166 |
0.467 |
|
| 2003 |
Karlström G, Lindh R, Malmqvist PA, Roos BO, Ryde U, Veryazov V, Widmark PO, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L. MOLCAS: A program package for computational chemistry Computational Materials Science. 28: 222-239. DOI: 10.1016/S0927-0256(03)00109-5 |
0.67 |
|
| 2000 |
Gagliardi L, Evangelisti S, Bernhardsson A, Lindh R, Roos BO. Dissociation Reaction of N8 Azapentalene to 4N2: A Theoretical Study International Journal of Quantum Chemistry. 77: 311-315. DOI: 10.1002/(Sici)1097-461X(2000)77:1<311::Aid-Qua29>3.0.Co;2-L |
0.491 |
|
| 2000 |
Rubio M, Stålring J, Bernhardsson A, Lindh R, Roos BO. Theoretical studies of isomers of C3H2 using a multiconfigurational approach Theoretical Chemistry Accounts. 105: 15-30. |
0.384 |
|
| 1997 |
Lindh R, Ryde U, Schütz M. On the significance of the trigger reaction in the action of the calicheamicin γI 1 anti-cancer drug Theoretical Chemistry Accounts. 97: 203-210. DOI: 10.1007/S002140050254 |
0.523 |
|
| 1996 |
Bernhardsson A, Lindh R, Karlström G, Roos BO. Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide Chemical Physics Letters. 251: 141-149. DOI: 10.1016/0009-2614(96)00127-3 |
0.535 |
|
| 1993 |
Serrano-Andrés L, Merchán M, Nebot-Gil I, Lindh R, Roos BO. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene Journal of Chemical Physics. 98: 3151-3162. DOI: 10.1063/1.465071 |
0.594 |
|
| 1993 |
Serrano-Andrés L, Lindh R, Roos BO, Merchán M. Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene Journal of Physical Chemistry. 97: 9360-9368. DOI: 10.1021/J100139A018 |
0.577 |
|
| 1989 |
Lindh R, Roos BO. A theoretical study of the diffuseness of theV(1B1u) state of planar ethylene International Journal of Quantum Chemistry. 35: 813-825. DOI: 10.1002/Qua.560350617 |
0.534 |
|
| 1988 |
Lindh R, Olsen J, Roos BO. Low-rank configuration interaction with orbital optimization - the LR SCF approach Chemical Physics Letters. 148: 276-280. DOI: 10.1016/0009-2614(88)87271-3 |
0.474 |
|
| 1988 |
Malmquist P-, Lindh R, Roos BO, Ross S. An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN Theoretica Chimica Acta. 73: 155-171. DOI: 10.1007/BF00528202 |
0.452 |
|
| 1987 |
Olsen J, Malmqvist P, Roos BO, Lindh R, Widmark P. A non-linear approach to configuration interaction Chemical Physics Letters. 133: 91-101. DOI: 10.1016/0009-2614(87)87028-8 |
0.482 |
|
| 1987 |
Lindh R, Roos BO, Kraemer WP. A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+ Chemical Physics Letters. 139: 407-416. DOI: 10.1016/0009-2614(87)80582-1 |
0.408 |
|
| 1986 |
Lindh R, Roos BO, Jonsaell G, Ahlberg P. A MCSCF study of homoaromaticity and the role of ion pairing in the stabilization of carbanions Journal of the American Chemical Society. 108: 6554-6561. DOI: 10.1021/Ja00281A019 |
0.437 |
|
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