Benjamin G. Janesko - Publications

Affiliations: 
College of Science and Engineering Texas Christian University, Fort Worth, TX, United States 
Area:
Physical Chemistry, Organic Chemistry

71 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Janesko BG. Left-right correlation in coupled F-center defects. The Journal of Chemical Physics. 145: 054703. PMID 27497568 DOI: 10.1063/1.4959603  1
2016 Janesko BG. Topological analysis of the electron delocalization range. Journal of Computational Chemistry. PMID 27296767 DOI: 10.1002/jcc.24421  1
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  1
2016 Mehmood A, Janesko BG. The electron delocalization range in stretched bonds International Journal of Quantum Chemistry. DOI: 10.1002/qua.25225  1
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  1
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  1
2015 Janesko BG, Fisher HC, Bridle MJ, Montchamp JL. P(═O)H to P-OH Tautomerism: A Theoretical and Experimental Study. The Journal of Organic Chemistry. 80: 10025-32. PMID 26372089 DOI: 10.1021/acs.joc.5b01618  1
2015 Ams MR, Fields M, Grabnic T, Janesko BG, Zeller M, Sheridan R, Shay A. Unraveling the Role of Alkyl F on CH-π Interactions and Uncovering the Tipping Point for Fluorophobicity. The Journal of Organic Chemistry. 80: 7764-9. PMID 26154485 DOI: 10.1021/acs.joc.5b01072  1
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  1
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  1
2015 Janesko BG. Density functional theory beyond the generalized gradient approximation for surface chemistry Topics in Current Chemistry. 365: 25-52. DOI: 10.1007/128_2014_555  1
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  1
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  1
2014 Janesko BG, Scalmani G, Frisch MJ. Practical auxiliary basis implementation of Rung 3.5 functionals. The Journal of Chemical Physics. 141: 034103. PMID 25053297 DOI: 10.1063/1.4887085  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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: 4853-4859. DOI: 10.1021/ct400736w  1
2013 Heck KN, Janesko BG, Scuseria GE, Halas NJ, Wong MS. Using catalytic and surface-enhanced Raman spectroscopy-active gold nanoshells to understand the role of basicity in glycerol oxidation Acs Catalysis. 3: 2430-2435. DOI: 10.1021/cs400643f  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Sista P, Xue B, Wilson M, Holmes N, Kularatne RS, Nguyen H, Dastoor PC, Belcher W, Poole K, Janesko BG, Biewer MC, Stefan MC. Influence of the alkyl substituents spacing on the solar cell performance of benzodithiophene semiconducting polymers Macromolecules. 45: 772-780. DOI: 10.1021/ma202497v  1
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  1
2012 Janesko BG. Frustrated Lewis pair nanoribbons Journal of Physical Chemistry C. 116: 16467-16472. DOI: 10.1021/jp302803v  1
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  1
2011 Janesko BG. Comparing modern density functionals for conjugated polymer band structures: screened hybrid, Minnesota, and Rung 3.5 approximations. The Journal of Chemical Physics. 134: 184105. PMID 21568495 DOI: 10.1063/1.3589145  1
2011 Janesko BG. Modeling interactions between lignocellulose and ionic liquids using DFT-D. Physical Chemistry Chemical Physics : Pccp. 13: 11393-401. PMID 21455515 DOI: 10.1039/c1cp20072k  1
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  1
2011 Sista P, Hao J, Elkassih S, Sheina EE, Biewer MC, Janesko BG, Stefan MC. Synthesis, characterization, and computational modeling of benzodithiophene donor-acceptor semiconducting polymers Journal of Polymer Science, Part a: Polymer Chemistry. 49: 4172-4179. DOI: 10.1002/pola.24859  1
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  1
2010 Janesko BG. Rung 3.5 density functionals. The Journal of Chemical Physics. 133: 104103. PMID 20849160 DOI: 10.1063/1.3475563  1
2010 Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange Journal of Chemical Physics. 132. DOI: 10.1063/1.3317437  1
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  1
2009 Janesko BG, Scuseria GE. The role of the reference state in long-range random phase approximation correlation. The Journal of Chemical Physics. 131: 154106. PMID 20568846 DOI: 10.1063/1.3250834  1
2009 Janesko BG. A simple nonlocal model for exchange. The Journal of Chemical Physics. 131: 234111. PMID 20025318 DOI: 10.1063/1.3274824  1
2009 Janesko BG, Scuseria GE. Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals. Physical Chemistry Chemical Physics : Pccp. 11: 9677-86. PMID 19851545 DOI: 10.1039/b910905f  1
2009 Janesko BG, Henderson TM, Scuseria GE. Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions. The Journal of Chemical Physics. 131: 034110. PMID 19624184 DOI: 10.1063/1.3176514  1
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  1
2009 Janesko BG, Henderson TM, Scuseria GE. Screened hybrid density functionals for solid-state chemistry and physics. Physical Chemistry Chemical Physics : Pccp. 11: 443-54. PMID 19283261 DOI: 10.1039/b812838c  1
2009 Janesko BG, Henderson TM, Scuseria GE. Long-range-corrected hybrids including random phase approximation correlation. The Journal of Chemical Physics. 130: 081105. PMID 19256590 DOI: 10.1063/1.3090814  1
2009 Jimenez-Hoyos CA, Janesko BG, Scuseria GE, Staroverov VN, Perdew JP. Assessment of a density functional with full exact exchange and balanced non-locality of correlation Molecular Physics. 107: 1077-1088. DOI: 10.1080/00268970902740555  1
2009 Kundu J, Neumann O, Janesko BG, Zhang D, Lal S, Barhoumi A, Scuseria GE, Halas NJ. Adenine-and adenosine monophosphate (AMP)-gold binding interactions studied by surface-enhanced raman and infrared spectroscopies Journal of Physical Chemistry C. 113: 14390-14397. DOI: 10.1021/jp903126f  1
2009 Janesko BG, Scuseria GE. Molecule-surface orientational averaging in surface enhanced Raman optical activity spectroscopy Journal of Physical Chemistry C. 113: 9445-9449. DOI: 10.1021/jp9025514  1
2009 Henderson TM, Janesko BG, Scuseria GE, Savin A. Locally range-separated hybrids as linear combinations of range-separated local hybrids International Journal of Quantum Chemistry. 109: 2023-2032. DOI: 10.1002/qua.22049  1
2008 Heck KN, Janesko BG, Scuseria GE, Halas NJ, Wong MS. Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells Journal of the American Chemical Society. 130: 16592-16600. PMID 19554693 DOI: 10.1021/ja803556k  1
2008 Janesko BG, Krukau AV, Scuseria GE. Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization. The Journal of Chemical Physics. 129: 124110. PMID 19045009 DOI: 10.1063/1.2980056  1
2008 Henderson TM, Janesko BG, Scuseria GE. Range separation and local hybridization in density functional theory. The Journal of Physical Chemistry. A. 112: 12530-42. PMID 19006280 DOI: 10.1021/jp806573k  1
2008 Jiménez-Hoyos CA, Janesko BG, Scuseria GE. Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities. Physical Chemistry Chemical Physics : Pccp. 10: 6621-9. PMID 18989473 DOI: 10.1039/b810877c  1
2008 Levin CS, Kundu J, Janesko BG, Scuseria GE, Raphael RM, Halas NJ. Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies. The Journal of Physical Chemistry. B. 112: 14168-75. PMID 18942873 DOI: 10.1021/jp804374e  1
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  1
2008 Henderson TM, Janesko BG, Scuseria GE. Generalized gradient approximation model exchange holes for range-separated hybrids. The Journal of Chemical Physics. 128: 194105. PMID 18500854 DOI: 10.1063/1.2921797  1
2008 Janesko BG, Scuseria GE. Parameterized local hybrid functionals from density-matrix similarity metrics. The Journal of Chemical Physics. 128: 084111. PMID 18315037 DOI: 10.1063/1.2831556  1
2008 Heck KN, Janesko BG, Scuseria GE, Halas NJ, Wong MS. Spectroscopic identification of intermediates in aqueous-phase oxidation of glycerol over Au Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings 1
2007 Janesko BG, Scuseria GE. Local hybrid functionals based on density matrix products. The Journal of Chemical Physics. 127: 164117. PMID 17979329 DOI: 10.1063/1.2784406  1
2006 Levin CS, Janesko BG, Bardhan R, Scuseria GE, Hartgerink JD, Halas NJ. Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates. Nano Letters. 6: 2617-21. PMID 17090101 DOI: 10.1021/nl070254j  1
2006 Janesko BG, Scuseria GE. Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects. The Journal of Chemical Physics. 125: 124704. PMID 17014197 DOI: 10.1063/1.2345368  1
2005 Janesko BG, Yaron D. Functional group basis sets Journal of Chemical Theory and Computation. 1: 267-278. DOI: 10.1021/ct049853y  1
2004 Janesko BG, Yaron D. Using molecular similarity to construct accurate semiempirical electronic structure theories. The Journal of Chemical Physics. 121: 5635-45. PMID 15366987 DOI: 10.1063/1.1785771  1
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  1
2003 Janesko BG, Gallek CJ, Yaron D. Using constrained Schrödinger equations to separate resonant and inductive substituent effects: A new methodology for parametrizing simple models in chemistry Journal of Physical Chemistry A. 107: 1655-1663. DOI: 10.1021/jp027576q  1
2001 Al-Maawali S, Bemis JE, Akhremitchev BB, Leecharoen R, Janesko BG, Walker GC. Study of the polydispersity of grafted poly(dimethylsiloxane) surfaces using single-molecule atomic force microscopy Journal of Physical Chemistry B. 105: 3965-3971. DOI: 10.1021/jp0037246  1
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