| Year |
Citation |
Score |
| 2023 |
Brothers EN, Bengali AA, Scalmani G, Janesko BG, Verma P, Truhlar DG, Frisch MJ. Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The Journal of Physical Chemistry. A. PMID 37939355 DOI: 10.1021/acs.jpca.3c04838 |
0.32 |
|
| 2020 |
Matyjaszewski K, Enciso AE, Lorandi F, Mehmood A, Fantin M, Szczepaniak G, Janesko BG. p-Substituted Tris(2-pyridylmethyl)amines as Ligands for Highly Active ATRP Catalysts: Facile Synthesis and Characterization. Angewandte Chemie (International Ed. in English). PMID 32416006 DOI: 10.1002/Anie.202004724 |
0.356 |
|
| 2020 |
Janesko BG, Verma P, Scalmani G, Frisch MJ, Truhlar DG. M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases. The Journal of Physical Chemistry Letters. PMID 32208727 DOI: 10.1021/Acs.Jpclett.0C00549 |
0.398 |
|
| 2020 |
Mehmood A, Janesko BG. Extending the Marcus μ-Scale of Solvent Softness Using Conceptual Density Functional Theory and the Orbital Overlap Distance: Method and Application to Ionic Liquids Journal of Solution Chemistry. 49: 614-628. DOI: 10.1007/S10953-020-00973-5 |
0.34 |
|
| 2019 |
Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG. M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications. Journal of Chemical Theory and Computation. PMID 31381338 DOI: 10.1021/Acs.Jctc.9B00411 |
0.382 |
|
| 2019 |
Mahler A, Panno K, Janesko BG, Moncho S, Brothers EN. Tunable model promoters in DFT simulations of catalysts. Journal of Computational Chemistry. PMID 30901501 DOI: 10.1002/Jcc.25827 |
0.338 |
|
| 2019 |
Janesko BG. Coupled alkali halide color centers: Fractional charge errors, fractional spin errors, and a failure of spin symmetry breaking produce challenging tests for condensed-phase electronic structure calculations The Journal of Chemical Physics. 151: 064109. DOI: 10.1063/1.5111146 |
0.329 |
|
| 2019 |
Janesko BG. Delocalization Error in DFT-Predicted Extreme Long-Range Functionalization of Carbon-Doped Hexagonal Boron Nitride The Journal of Physical Chemistry C. 123: 15062-15070. DOI: 10.1021/Acs.Jpcc.9B03159 |
0.345 |
|
| 2019 |
Sharma V, Mehmood A, Janesko BG, Simanek EE. TEMPORARY REMOVAL: A hydrogen bond and strong electron withdrawing group lead to the formation of surprisingly stable, cyclic hemiaminals Tetrahedron Letters. 151334. DOI: 10.1016/J.Tetlet.2019.151334 |
0.327 |
|
| 2018 |
Yepremyan A, Mehmood A, Asgari P, Janesko BG, Simanek EE. Synthesis of macrocycles derived from substituted triazines. Chembiochem : a European Journal of Chemical Biology. PMID 30311340 DOI: 10.1002/Cbic.201800475 |
0.337 |
|
| 2018 |
Mehmood A, Jones SI, Tao P, Janesko BG. An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps. Journal of Chemical Information and Modeling. PMID 30160959 DOI: 10.1021/Acs.Jcim.8B00370 |
0.356 |
|
| 2018 |
Janesko BG, Villegas H. Attractive Nonbonded Interactions Help Stabilize the Z Form of Alkenyl Anions. The Journal of Organic Chemistry. PMID 30003784 DOI: 10.1021/Acs.Joc.8B00960 |
0.36 |
|
| 2018 |
Mahler A, Janesko BG, Moncho S, Brothers EN. When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis. The Journal of Chemical Physics. 148: 244106. PMID 29960315 DOI: 10.1063/1.5032218 |
0.416 |
|
| 2018 |
Janesko BG, Proynov E, Scalmani G, Frisch MJ. Long-range-corrected Rung 3.5 density functional approximations. The Journal of Chemical Physics. 148: 104112. PMID 29544289 DOI: 10.1063/1.5017981 |
0.388 |
|
| 2018 |
Janesko BG, Scalmani G, Frisch MJ. Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density Molecular Physics. 117: 1226-1241. DOI: 10.1080/00268976.2018.1535673 |
0.323 |
|
| 2017 |
Determan JJ, Poole K, Scalmani G, Frisch MJ, Janesko BG, Wilson AK. Comparative Study of Non-Hybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry. Journal of Chemical Theory and Computation. PMID 28877436 DOI: 10.1021/Acs.Jctc.7B00809 |
0.335 |
|
| 2017 |
Janesko BG, Proynov E, Kong J, Scalmani G, Frisch MJ. Practical Density Functionals Beyond the Overdelocalization-Underbinding Zero-Sum Game. The Journal of Physical Chemistry Letters. PMID 28837338 DOI: 10.1021/Acs.Jpclett.7B02023 |
0.373 |
|
| 2017 |
Mahler A, Janesko BG, Moncho S, Brothers EN. Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions. The Journal of Chemical Physics. 146: 234103. PMID 28641433 DOI: 10.1063/1.4986404 |
0.396 |
|
| 2017 |
Proynov E, Janesko BG. Testing exact upper bounds to exact exchange. Journal of Chemical Theory and Computation. PMID 28362502 DOI: 10.1021/Acs.Jctc.7B00095 |
0.344 |
|
| 2017 |
Janesko BG, Proynov E. Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange. The Journal of Chemical Physics. 146: 054109. PMID 28178816 DOI: 10.1063/1.4974986 |
0.382 |
|
| 2017 |
Janesko BG. Reducing density-driven error without exact exchange. Physical Chemistry Chemical Physics : Pccp. PMID 28133677 DOI: 10.1039/C6Cp08108H |
0.368 |
|
| 2017 |
Janesko BG. Strong correlation in surface chemistry Molecular Simulation. 43: 394-405. DOI: 10.1080/08927022.2016.1261136 |
0.399 |
|
| 2017 |
Janesko BG, Jones SI. Quantifying the delocalization of surface and bulk F-centers Surface Science. 659: 9-15. DOI: 10.1016/J.Susc.2017.01.005 |
0.31 |
|
| 2016 |
Li L, Janesko BG. 3-Methyleneisoindolin-1-one Assembly via Base- and CuI/l-Proline-Catalyzed Domino Reaction: Mechanism of Regioselective Anionic Cyclization. The Journal of Organic Chemistry. PMID 27809508 DOI: 10.1021/Acs.Joc.6B01904 |
0.338 |
|
| 2016 |
Janesko BG. Topological analysis of the electron delocalization range. Journal of Computational Chemistry. PMID 27296767 DOI: 10.1002/Jcc.24421 |
0.377 |
|
| 2016 |
Janesko BG, Wiberg KB, Scalmani G, Frisch MJ. Electron Delocalization Range in Atoms and on Molecular Surfaces. Journal of Chemical Theory and Computation. PMID 27284687 DOI: 10.1021/Acs.Jctc.6B00343 |
0.354 |
|
| 2016 |
Mehmood A, Janesko BG. The electron delocalization range in stretched bonds International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25225 |
0.356 |
|
| 2016 |
Mahler A, Janesko BG. Revisiting alternative pathways in the Fischer–Tropsch process: Accurate density functional theory calculations on “magic” Ru12 clusters International Journal of Quantum Chemistry. 116: 1451-1458. DOI: 10.1002/Qua.25200 |
0.38 |
|
| 2015 |
Janesko BG, Scalmani G, Frisch MJ. Quantifying Electron Delocalization in Electrides. Journal of Chemical Theory and Computation. PMID 26652208 DOI: 10.1021/Acs.Jctc.5B00993 |
0.323 |
|
| 2015 |
Ji K, Lee C, Janesko BG, Simanek EE. Triazine-Substituted and Acyl Hydrazones: Experiment and Computation Reveal a Stability Inversion at Low pH. Molecular Pharmaceutics. PMID 26076408 DOI: 10.1021/Acs.Molpharmaceut.5B00205 |
0.307 |
|
| 2015 |
Janesko BG, Scalmani G, Frisch MJ. Quantifying solvated electrons' delocalization. Physical Chemistry Chemical Physics : Pccp. 17: 18305-17. PMID 25994586 DOI: 10.1039/C5Cp01967B |
0.329 |
|
| 2015 |
Determan JJ, Moncho S, Brothers EN, Janesko BG. Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons International Journal of Quantum Chemistry. 115: 1718-1725. DOI: 10.1002/Qua.24998 |
0.357 |
|
| 2014 |
Janesko BG, Scalmani G, Frisch MJ. How far do electrons delocalize? The Journal of Chemical Physics. 141: 144104. PMID 25318712 DOI: 10.1063/1.4897264 |
0.361 |
|
| 2014 |
Garcia AM, Determan JJ, Janesko BG. Tunable fictitious substituent effects on the π-π interactions of substituted sandwich benzene dimers. The Journal of Physical Chemistry. A. 118: 3344-50. PMID 24773000 DOI: 10.1021/Jp5014972 |
0.359 |
|
| 2014 |
Janesko BG. Acid-catalyzed hydrolysis of lignin β-O-4 linkages in ionic liquid solvents: a computational mechanistic study. Physical Chemistry Chemical Physics : Pccp. 16: 5423-33. PMID 24509442 DOI: 10.1039/C3Cp53836B |
0.347 |
|
| 2014 |
Pudasaini B, Janesko BG. Agostic interactions in nickel(II) complexes: Trans influence of ancillary ligands on the strength of the bond Organometallics. 33: 84-93. DOI: 10.1021/Om400731J |
0.688 |
|
| 2014 |
Determan JJ, Moncho S, Brothers EN, Janesko BG. Simulating gold's structure-dependent reactivity: Nonlocal density functional theory studies of hydrogen activation by gold clusters, nanowires, and surfaces Journal of Physical Chemistry C. 118: 15693-15704. DOI: 10.1021/Jp5025922 |
0.369 |
|
| 2014 |
Moore A, Shufelt K, Janesko BG, Green KN. Ligand effects on the redox behavior of bimetallic tungsten(0)/ ferrocene(II) complexes Polyhedron. 72: 50-55. DOI: 10.1016/J.Poly.2014.01.023 |
0.301 |
|
| 2014 |
Janesko BG, Ams MR. Dispersion-corrected DFT study of methano and ethano bridged Wilcox torsion balances Theoretical Chemistry Accounts. 133: 1-11. DOI: 10.1007/S00214-014-1490-9 |
0.359 |
|
| 2013 |
Pudasaini B, Janesko BG. Evaluation of Approximate Exchange-Correlation Functionals in Predicting One-Bond (31)P-(1)H NMR Indirect Spin-Spin Coupling Constants. Journal of Chemical Theory and Computation. 9: 1443-51. PMID 26587606 DOI: 10.1021/Ct3010613 |
0.686 |
|
| 2013 |
Janesko BG, Barone V, Brothers EN. Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms. Journal of Chemical Theory and Computation. 9: 4853-9. PMID 26583404 DOI: 10.1021/Ct400736W |
0.312 |
|
| 2013 |
Bhatt MP, Magurudeniya HD, Sista P, Sheina EE, Jeffries-El M, Janesko BG, McCullough RD, Stefan MC. Role of the transition metal in Grignard metathesis polymerization (GRIM) of 3-hexylthiophene Journal of Materials Chemistry A. 1: 12841-12849. DOI: 10.1039/C3Ta13258G |
0.303 |
|
| 2013 |
Moncho S, Brothers EN, Janesko BG. A benchmark study of H2 activation by Au3 and Ag 3 clusters Journal of Physical Chemistry C. 117: 7487-7496. DOI: 10.1021/Jp3098704 |
0.378 |
|
| 2013 |
Janesko BG. Modeling continuous changes in substituent electronegativity and chemical hardness using fictitious nuclear potentials Theoretical Chemistry Accounts. 132: 1-12. DOI: 10.1007/S00214-013-1402-4 |
0.353 |
|
| 2013 |
Girgis J, Janesko BG. Dispersion-corrected rung 3.5 density functionals Theoretical Chemistry Accounts. 132: 1-9. DOI: 10.1007/S00214-013-1335-Y |
0.375 |
|
| 2013 |
Janesko BG. Rung 3.5 density functionals: Another step on Jacob's ladder International Journal of Quantum Chemistry. 113: 83-88. DOI: 10.1002/Qua.24256 |
0.385 |
|
| 2012 |
Janesko BG. Nonempirical Rung 3.5 density functionals from the Lieb-Oxford bound. The Journal of Chemical Physics. 137: 224110. PMID 23248990 DOI: 10.1063/1.4769227 |
0.347 |
|
| 2012 |
Janesko BG, Aguero A. Nonspherical model density matrices for Rung 3.5 density functionals. The Journal of Chemical Physics. 136: 024111. PMID 22260568 DOI: 10.1063/1.3675681 |
0.368 |
|
| 2012 |
Pudasaini B, Janesko BG. Computational mechanistic study of stereoselective suzuki coupling of an α-cyano-activated secondary alkyl Organometallics. 31: 4610-4618. DOI: 10.1021/Om300455G |
0.693 |
|
| 2012 |
Sniatynsky R, Janesko BG, El-Mellouhi F, Brothers EN. Application of screened hybrid density functional theory to ammonia decomposition on silicon Journal of Physical Chemistry C. 116: 26396-26404. DOI: 10.1021/Jp309185H |
0.336 |
|
| 2012 |
Janesko BG. Frustrated Lewis pair nanoribbons Journal of Physical Chemistry C. 116: 16467-16472. DOI: 10.1021/Jp302803V |
0.307 |
|
| 2011 |
Phillips JJ, Peralta JE, Janesko BG. Magnetic exchange couplings evaluated with Rung 3.5 density functionals. The Journal of Chemical Physics. 134: 214101. PMID 21663338 DOI: 10.1063/1.3596070 |
0.409 |
|
| 2011 |
Pudasaini B, Janesko BG. Computational investigation of selectivity in Suzuki-Miyaura coupling of secondary alkyl boranes Organometallics. 30: 4564-4571. DOI: 10.1021/Om200305R |
0.708 |
|
| 2010 |
Janesko BG. Using Nonempirical Semilocal Density Functionals and Empirical Dispersion Corrections to Model Dative Bonding in Substituted Boranes. Journal of Chemical Theory and Computation. 6: 1825-33. PMID 26615842 DOI: 10.1021/Ct1000846 |
0.406 |
|
| 2010 |
Janesko BG, Henderson TM, Scuseria GE. Erratum: “Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions” [J. Chem. Phys. 131, 034110 (2009)] The Journal of Chemical Physics. 133: 179901. DOI: 10.1063/1.3503653 |
0.339 |
|
| 2009 |
Haunschild R, Janesko BG, Scuseria GE. Local hybrids as a perturbation to global hybrid functionals. The Journal of Chemical Physics. 131: 154112. PMID 20568852 DOI: 10.1063/1.3247288 |
0.325 |
|
| 2009 |
Jiménez-Hoyos CA, Janesko BG, Scuseria GE. Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts. The Journal of Physical Chemistry. A. 113: 11742-9. PMID 19585973 DOI: 10.1021/Jp902879M |
0.394 |
|
| 2008 |
Janesko BG, Scuseria GE. Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals. The Journal of Chemical Physics. 128: 244112. PMID 18601322 DOI: 10.1063/1.2940738 |
0.309 |
|
| 2003 |
Janesko BG, Yaron D. Explicitly correlated divide-and-conquer-type electronic structure calculations based on two-electron reduced density matrices Journal of Chemical Physics. 119: 1320-1328. DOI: 10.1063/1.1581251 |
0.345 |
|
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