| Year |
Citation |
Score |
| 2017 |
Koichi S, Leuthold B, Lüthi HP. Why do the Togni reagent and some of its derivatives exist in the high-energy hypervalent iodine form? New insight into the origins of their kinetic stability Physical Chemistry Chemical Physics. 19: 32179-32183. PMID 29186232 DOI: 10.1039/C7Cp05943D |
0.332 |
|
| 2017 |
Pinto de Magalhães H, Togni A, Lüthi HP. Importance of Nonclassical σ-Hole Interactions for the Reactivity of λ-Iodane Complexes. The Journal of Organic Chemistry. 82: 11799-11805. PMID 28988483 DOI: 10.1021/Acs.Joc.7B01716 |
0.349 |
|
| 2016 |
Sala O, Santschi N, Jungen S, Lüthi HP, Iannuzzi M, Hauser N, Togni A. S-Trifluoromethylation of Thiols by Hypervalent Iodine Reagents: A Joint Experimental and Computational Study. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 1704-13. PMID 26742657 DOI: 10.1002/Chem.201503774 |
0.338 |
|
| 2016 |
Magalhães HPd, Lüthi HP, Bultinck P. Exploring the role of the 3-center–4-electron bond in hypervalent λ3-iodanes using the methodology of domain averaged Fermi holes Physical Chemistry Chemical Physics. 18: 846-856. PMID 26645933 DOI: 10.1039/C5Cp05343A |
0.37 |
|
| 2015 |
Sala O, Lüthi HP, Togni A, Iannuzzi M, Hutter J. Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics. Journal of Computational Chemistry. 36: 785-94. PMID 25766580 DOI: 10.1002/Jcc.23857 |
0.327 |
|
| 2014 |
Ramsaywack S, Karaca S, Gholami M, Murray AH, Hampel F, McDonald R, Elmaci N, Lüthi HP, Tykwinski RR. Donor- and/or acceptor-substituted expanded radialenes: theory, synthesis, and properties. The Journal of Organic Chemistry. 79: 10013-29. PMID 25260123 DOI: 10.1021/Jo5016085 |
0.308 |
|
| 2014 |
Sala O, Lüthi HP, Togni A. The solvent effect on two competing reaction mechanisms involving hypervalent iodine reagents (λ(3)-iodanes): facing the limit of the stationary quantum chemical approach. Journal of Computational Chemistry. 35: 2122-31. PMID 25220398 DOI: 10.1002/Jcc.23727 |
0.326 |
|
| 2014 |
Gobbi L, Elmaci N, Lüthi HP, Diederich F. N,N-dialkylaniline-substituted tetraethynylethenes: a new class of chromophores possessing an emitting charge-transfer state. Experimental and computational studies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 2: 423-33. PMID 23696526 DOI: 10.1002/1439-7641(20010716)2:7<423::Aid-Cphc423>3.0.Co;2-R |
0.312 |
|
| 2013 |
Varkey EC, Hutter J, Limacher PA, Lüthi HP. Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations. The Journal of Organic Chemistry. 78: 12681-9. PMID 24274818 DOI: 10.1021/Jo4022869 |
0.352 |
|
| 2012 |
Pinto de Magalhães H, Lüthi HP, Togni A. Reductive eliminations from λ3-iodanes: understanding selectivity and the crucial role of the hypervalent bond. Organic Letters. 14: 3830-3. PMID 22813437 DOI: 10.1021/Ol3014039 |
0.323 |
|
| 2012 |
Glöß A, Brändle MP, Klopper W, Lüthi HP. The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data Molecular Physics. 110: 2523-2534. DOI: 10.1080/00268976.2012.708793 |
0.302 |
|
| 2011 |
Limacher PA, Li Q, Lüthi HP. On the effect of electron correlation on the static second hyperpolarizability of π conjugated oligomer chains. Journal of Chemical Physics. 135: 14111-14111. PMID 21744892 DOI: 10.1063/1.3603967 |
0.334 |
|
| 2011 |
Satoh H, Manabe S, Ito Y, Lüthi HP, Laino T, Hutter J. Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups. Journal of the American Chemical Society. 133: 5610-9. PMID 21417469 DOI: 10.1021/Ja201024A |
0.344 |
|
| 2010 |
Borini S, Limacher PA, Lüthi HP. Structural features analysis and nonlinearity of end-cap-substituted polyacetylenes. Journal of Physical Chemistry A. 114: 2221-2229. PMID 20085254 DOI: 10.1021/Jp908439X |
0.378 |
|
| 2009 |
Bruschi M, Limacher PA, Hutter J, Lüthi HP. A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems. Journal of Chemical Theory and Computation. 5: 506-14. PMID 26610218 DOI: 10.1021/Ct8004358 |
0.325 |
|
| 2009 |
Borini S, Limacher PA, Lüthi HP. A systematic analysis of the structure and (hyper)polarizability of donor-acceptor substituted polyacetylenes using a Coulomb-attenuating density functional. Journal of Chemical Physics. 131: 124105. PMID 19791850 DOI: 10.1063/1.3216825 |
0.342 |
|
| 2009 |
Limacher PA, Mikkelsen KV, Lüthi HP. On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional. The Journal of Chemical Physics. 130: 194114. PMID 19466828 DOI: 10.1063/1.3139023 |
0.346 |
|
| 2009 |
Satoh H, Hutter J, Lüthi HP, Manabe S, Ishii K, Ito Y. Low‐Barrier Pathway for endo‐Cleavage Induced Anomerization of Pyranosides with N‐Benzyl‐2,3‐trans‐oxazolidinone Groups European Journal of Organic Chemistry. 2009: 1127-1131. DOI: 10.1002/Ejoc.200801140 |
0.323 |
|
| 2008 |
Limacher PA, Lüthi HP. 2,3-Diphenylbutadiene and Donor-Acceptor Functionalized Derivatives: Exploring the Competition between Conjugation Paths in Branched π-Systems Journal of Physical Chemistry A. 112: 2913-2919. PMID 18324797 DOI: 10.1021/Jp711329F |
0.365 |
|
| 2007 |
Elsener A, Samson CCM, Brändle MP, Bühlmann P, Lüthi HP. Statistical analysis of quantum chemical data using generalized XML/CML archives for the derivation of molecular design rules Chimia. 61: 165-168. DOI: 10.2533/Chimia.2007.165 |
0.303 |
|
| 2005 |
Bruschi M, Giuffreda MG, Lüthi HP. Through versus cross electron delocalization in polytriacetylene oligomers: a computational analysis. Chemphyschem. 6: 511-519. PMID 15799477 DOI: 10.1002/Cphc.200400202 |
0.345 |
|
| 2005 |
Bruschi M, Giuffreda MG, LüTHI HP. 'Measuring' electron delocalization in π-conjugated systems Chimia. 59: 539-544. DOI: 10.2533/000942905777676254 |
0.344 |
|
| 2004 |
Giuffreda MG, Bruschi M, Lüthi HP. Electron Delocalization in Linearly π‐Conjugated Systems: A Concept for Quantitative Analysis Chemistry: a European Journal. 10: 5671-5680. PMID 15470691 DOI: 10.1002/Chem.200400313 |
0.357 |
|
| 2003 |
Jödicke CJ, Lüthi HP. Time-dependent density functional theory (TDDFT) study of the excited charge-transfer state formation of a series of aromatic donor-acceptor systems. Journal of the American Chemical Society. 125: 252-264. PMID 12515528 DOI: 10.1021/Ja020361+ |
0.31 |
|
| 2002 |
Bruschi M, Giuffreda MG, Lüthi HP. trans versus geminal electron delocalization in tetra- and diethynylethenes: a new method of analysis. Chemistry: a European Journal. 8: 4216-4227. PMID 12298012 DOI: 10.1002/1521-3765(20020916)8:18<4216::Aid-Chem4216>3.0.Co;2-8 |
0.354 |
|
| 2002 |
Jödicke CJ, Lüthi HP. Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor-acceptor systems. Part I Journal of Chemical Physics. 117: 4146-4156. DOI: 10.1063/1.1498817 |
0.329 |
|
| 2001 |
Tsuzuki S, Lüthi HP. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model Journal of Chemical Physics. 114: 3949-3957. DOI: 10.1063/1.1344891 |
0.364 |
|
| 2000 |
Portmann S, Inauen A, Lüthi HP, Leutwyler S. Chiral discrimination in hydrogen-bonded complexes Journal of Chemical Physics. 113: 9577-9585. DOI: 10.1063/1.1321315 |
0.329 |
|
| 2000 |
Mayor-López MJ, Lüthi HP, Koch H, Morgantini PY, Weber J. Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene? The Journal of Chemical Physics. 113: 8009-8014. DOI: 10.1063/1.1316031 |
0.383 |
|
| 2000 |
Mayor-López MJ, Weber J, Lüthi HP, Hegetschweiler K. SCO Trimers as High-energy Materials? A Density Functional Study Journal of Molecular Modeling. 6: 55-64. DOI: 10.1007/Pl00010734 |
0.339 |
|
| 1999 |
Klopper W, Luthi HP. The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers Molecular Physics. 96: 559-570. DOI: 10.1080/00268979909482993 |
0.361 |
|
| 1999 |
Tsuzuki S, Klopper W, Lüthi HP. High-Level Ab Initio Computations Of Structures And Relative Energies Of Two Isomers Of The Co2 Trimer Journal of Chemical Physics. 111: 3846-3854. DOI: 10.1063/1.479688 |
0.338 |
|
| 1999 |
Portmann S, Galbraith JM, Schaefer HF, Scuseria GE, Lüthi HP. Some new structures of C28 Chemical Physics Letters. 301: 98-104. DOI: 10.1016/S0009-2614(98)01435-3 |
0.318 |
|
| 1998 |
Martin RE, Bartek J, Diederich F, Tykwinski RR, Meister EC, Hilger A, Lüthi HP. Photochemical trans-cis isomerisation of donor/acceptor-substituted (E)-hex-3-ene-1,5-diynes (1,2-diethynylethenes, DEEs) and 3,4-diethynylhex-3-ene-1,5-diynes (tetraethynylethenes, TEEs) Journal of the Chemical Society. Perkin Transactions 2. 233-241. DOI: 10.1039/A707679G |
0.334 |
|
| 1997 |
Hilger A, Gisselbrecht JP, Tykwinski RR, Boudon C, Schreiber M, Martin RE, Lüthi HP, Gross M, Diederich F. Electronic characteristics of arylated tetraethynylethenes: A cooperative computational and electrochemical investigation Journal of the American Chemical Society. 119: 2069-2078. DOI: 10.1021/Ja962724+ |
0.389 |
|
| 1997 |
Lüthi HP. Network computing: the Hartree-Fock calculation as a model Theoretical Chemistry Accounts. 97: 211-226. DOI: 10.1007/S002140050255 |
0.302 |
|
| 1996 |
Lüthi HP. How well does coupled-cluster theory predict equilibrium geometries of transition metal compounds? A study on some classical mononuclear closed shell sandwich and carbonyl complexes Journal of Molecular Structure-Theochem. 388: 299-304. DOI: 10.1016/S0166-1280(96)80043-1 |
0.358 |
|
| 1996 |
Klopper W, Lüthi HP. Towards The Accurate Computation Of Properties Of Transition Metal Compounds : The Binding Energy Of Ferrocene Chemical Physics Letters. 262: 546-552. DOI: 10.1016/S0009-2614(96)01129-3 |
0.378 |
|
| 1995 |
Klopper W, Schütz M, Lüthi HP, Leutwyler S. An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies The Journal of Chemical Physics. 103: 1085-1098. DOI: 10.1063/1.470701 |
0.336 |
|
| 1995 |
Schütz M, Hutter J, Lüthi HP. The Molecular And Electronic Structure Of S-Tetrazine In The Ground And First Excited State : A Theoretical Investigation Journal of Chemical Physics. 103: 7048-7057. DOI: 10.1063/1.470332 |
0.328 |
|
| 1994 |
Klopper W, Lüthi HP, Brupbacher T, Bauder A. Ab initio computations close to the one‐particle basis set limit on the weakly bound van der Waals complexes benzene–neon and benzene–argon Journal of Chemical Physics. 101: 9747-9754. DOI: 10.1063/1.467940 |
0.339 |
|
| 1994 |
Hutter J, Lüthi HP. The molecular structure of C6: A theoretical investigation Journal of Chemical Physics. 101: 2213-2216. DOI: 10.1063/1.467661 |
0.345 |
|
| 1994 |
Delley B, Wrinn M, Lüthi HP. Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections Journal of Chemical Physics. 100: 5785-5791. DOI: 10.1063/1.467142 |
0.355 |
|
| 1994 |
Hutter J, Lüthi HP, Parrinello M. Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace Computational Materials Science. 2: 244-248. DOI: 10.1016/0927-0256(94)90105-8 |
0.32 |
|
| 1993 |
Hutter J, Lüthi HP. The structure of n-fold negatively charged C60 (n = 1, 2,…,6) International Journal of Quantum Chemistry. 46: 81-86. DOI: 10.1002/Qua.560460108 |
0.331 |
|
| 1992 |
Brupbacher T, Lüthi HP, Bauder A. An ab initio investigation of the potential energy surface of the benzene—neon van der Waals complex Chemical Physics Letters. 195: 482-486. DOI: 10.1016/0009-2614(92)85548-O |
0.352 |
|
| 1992 |
Lüthi HP, Mertz JE, Feyereisen MW, Almlöf JE. A coarse-grain parallel implementation of the direct SCF method Journal of Computational Chemistry. 13: 160-164. DOI: 10.1002/Jcc.540130207 |
0.545 |
|
| 1991 |
Hutter J, Lüthi HP, Ha T-. Ab initio CI calculation of the electronic states of HOOH : oscillator strengths and optical rotatory strengths Journal of Molecular Structure-Theochem. 234: 515-523. DOI: 10.1016/0166-1280(91)89032-V |
0.322 |
|
| 1987 |
Luthi HP, Bauschlicher CW. An ab initio study on (C5H5V)2C8H8 Journal of the American Chemical Society. 109: 2046-2049. DOI: 10.1021/Ja00241A022 |
0.304 |
|
| 1984 |
Lüthi HP, Siegbahn PEM, Almlöf J, Fægri K, Heiberg A. The effect of electron correlation on the metal—ligand bond in ferrocene Chemical Physics Letters. 111: 1-6. DOI: 10.1016/0009-2614(84)80427-3 |
0.595 |
|
| 1982 |
Fernholt L, Haaland A, Jutzi P, Seip R, Almløf J, Fægri K, Kvåle E, Lüthi HP, Schilling BER, Taugbøl K, Cyvin SJ. On the Molecular Structure and Bonding in Germanocenes. The Molecular Structure of Bis(pentamethylcyclopentadienyl)germanium; a Retraction. Acta Chemica Scandinavica. 93-94. DOI: 10.3891/Acta.Chem.Scand.36A-0093 |
0.303 |
|
| 1982 |
Ottersen T, Almlöf J, Carlé J, Nielsen PH, Fægri K, Kvåle E, Lüthi HP, Schilling BER, Taugbøl K, Cyvin SJ. The Crystal Structure and Electron Density Distribution of Tetraformohydrazide at 110 K. Acta Chemica Scandinavica. 63-68. DOI: 10.3891/Acta.Chem.Scand.36A-0063 |
0.541 |
|
| 1982 |
Persson I, Almlöf J, Carlé J, Nielsen PH, Fægri K, Kvåle E, Lüthi HP, Schilling BER, Taugbøl K, Cyvin SJ. The Crystal Structure of Hexakis(dimethylsulfoxide)zinc(II) Perchlorate and the Structure of the Hexakis(dimethylsulfoxide)zinc(II) Ion in Dimethylksulfoxide Solution. Acta Chemica Scandinavica. 7-13. DOI: 10.3891/Acta.Chem.Scand.36A-0007 |
0.529 |
|
| 1982 |
Lüthi HP, Ammeter JH, Almlöf J, Faegri K. How well does the Hartree–Fock model predict equilibrium geometries of transition metal complexes? Large‐scale LCAO–SCF studies on ferrocene and decamethylferrocene Journal of Chemical Physics. 77: 2002-2009. DOI: 10.1063/1.444053 |
0.59 |
|
| 1980 |
Lüthi HP, Ammeter J, Almlöf J, Korsell K. The metal to ring distance of ferrocene as determined by ab initio mo scf calculations Chemical Physics Letters. 69: 540-542. DOI: 10.1016/0009-2614(80)85123-2 |
0.585 |
|
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