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Items: 1 to 50 of 129

1.

Immobilization of an Amphiphilic Molecular Cobalt Catalyst on Carbon Black for Ligand-Assisted Water Oxidation.

Baydoun H, Burdick J, Thapa B, Wickramasinghe L, Li D, Niklas J, Poluektov OG, Schlegel HB, Verani CN.

Inorg Chem. 2018 Aug 20;57(16):9748-9756. doi: 10.1021/acs.inorgchem.7b03252. Epub 2018 May 14.

PMID:
29756444
2.

Disentangling Strong-Field Multielectron Dynamics with Angular Streaking.

Winney AH, Basnayake G, Debrah DA, Lin YF, Lee SK, Hoerner P, Liao Q, Schlegel HB, Li W.

J Phys Chem Lett. 2018 May 17;9(10):2539-2545. doi: 10.1021/acs.jpclett.8b00028. Epub 2018 May 5.

PMID:
29701980
3.

Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate.

Jenks TC, Bailey MD, Corbin BA, Kuda-Wedagedara ANW, Martin PD, Schlegel HB, Rabuffetti FA, Allen MJ.

Chem Commun (Camb). 2018 May 1;54(36):4545-4548. doi: 10.1039/c8cc01737a.

PMID:
29662990
4.

Attosecond Electron Correlation Dynamics in Double Ionization of Benzene Probed with Two-Electron Angular Streaking.

Winney AH, Lee SK, Lin YF, Liao Q, Adhikari P, Basnayake G, Schlegel HB, Li W.

Phys Rev Lett. 2017 Sep 22;119(12):123201. doi: 10.1103/PhysRevLett.119.123201. Epub 2017 Sep 22.

PMID:
29341647
5.

DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+ Complexes.

Nisbett K, Tu YJ, Turro C, Kodanko JJ, Schlegel HB.

Inorg Chem. 2018 Jan 2;57(1):231-240. doi: 10.1021/acs.inorgchem.7b02398. Epub 2017 Dec 19.

6.

Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling.

Peters WK, Couch DE, Mignolet B, Shi X, Nguyen QL, Fortenberry RC, Schlegel HB, Remacle F, Kapteyn HC, Murnane MM, Li W.

Proc Natl Acad Sci U S A. 2017 Dec 26;114(52):E11072-E11081. doi: 10.1073/pnas.1712566114. Epub 2017 Nov 6.

7.

Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential.

Hoerner P, Schlegel HB.

J Phys Chem A. 2017 Aug 10;121(31):5940-5946. doi: 10.1021/acs.jpca.7b06108. Epub 2017 Jul 31.

PMID:
28715217
8.

Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model.

Thapa B, Schlegel HB.

J Phys Chem A. 2017 Jun 22;121(24):4698-4706. doi: 10.1021/acs.jpca.7b03907. Epub 2017 Jun 8.

PMID:
28564543
9.

Bimetallic Cooperativity in Proton Reduction with an Amido-Bridged Cobalt Catalyst.

Kpogo KK, Mazumder S, Wang D, Schlegel HB, Fiedler AT, Verani CN.

Chemistry. 2017 Jul 12;23(39):9272-9279. doi: 10.1002/chem.201701982. Epub 2017 Jun 23.

PMID:
28488285
10.

A theoretical study of ascorbic acid oxidation and HOO˙/O2˙- radical scavenging.

Tu YJ, Njus D, Schlegel HB.

Org Biomol Chem. 2017 May 23;15(20):4417-4431. doi: 10.1039/c7ob00791d.

PMID:
28485446
11.

Deactivation of a Cobalt Catalyst for Water Reduction through Valence Tautomerism.

Baydoun H, Mazumder S, Schlegel HB, Verani CN.

Chemistry. 2017 Jul 12;23(39):9266-9271. doi: 10.1002/chem.201701783. Epub 2017 May 22.

PMID:
28437020
12.

Computational Study of Oxidation of Guanine by Singlet Oxygen (1 Δg ) and Formation of Guanine:Lysine Cross-Links.

Thapa B, Munk BH, Burrows CJ, Schlegel HB.

Chemistry. 2017 Apr 27;23(24):5804-5813. doi: 10.1002/chem.201700231. Epub 2017 Apr 5.

PMID:
28249102
13.

Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential.

Hoerner P, Schlegel HB.

J Phys Chem A. 2017 Feb 16;121(6):1336-1343. doi: 10.1021/acs.jpca.6b11415. Epub 2017 Feb 3.

PMID:
28098455
14.

Theoretical Calculation of pKa's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules.

Thapa B, Schlegel HB.

J Phys Chem A. 2016 Nov 10;120(44):8916-8922. Epub 2016 Nov 1.

PMID:
27748600
15.

Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light.

Shi X, Li W, Schlegel HB.

J Chem Phys. 2016 Aug 28;145(8):084309. doi: 10.1063/1.4961644.

PMID:
27586924
16.

Computational Study of the Radical Mediated Mechanism of the Formation of C8, C5, and C4 Guanine:Lysine Adducts in the Presence of the Benzophenone Photosensitizer.

Thapa B, Munk BH, Burrows CJ, Schlegel HB.

Chem Res Toxicol. 2016 Sep 19;29(9):1396-409. doi: 10.1021/acs.chemrestox.6b00057. Epub 2016 Aug 29.

PMID:
27479718
17.

Are Very Small Emission Quantum Yields Characteristic of Pure Metal-to-Ligand Charge-Transfer Excited States of Ruthenium(II)-(Acceptor Ligand) Chromophores?

Tsai CN, Mazumder S, Zhang XZ, Schlegel HB, Chen YJ, Endicott JF.

Inorg Chem. 2016 Aug 1;55(15):7341-55. doi: 10.1021/acs.inorgchem.6b00374. Epub 2016 Jul 20.

PMID:
27437560
18.

Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine Photocaging Groups for Nitriles.

Arora K, White JK, Sharma R, Mazumder S, Martin PD, Schlegel HB, Turro C, Kodanko JJ.

Inorg Chem. 2016 Jul 18;55(14):6968-79. doi: 10.1021/acs.inorgchem.6b00650. Epub 2016 Jun 29.

19.

Density Functional Theory Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model.

Thapa B, Schlegel HB.

J Phys Chem A. 2016 Jul 21;120(28):5726-35. doi: 10.1021/acs.jpca.6b05040. Epub 2016 Jun 29.

PMID:
27327957
20.

Electronic Modulation of the SOMO-HOMO Energy Gap in Iron(III) Complexes towards Unimolecular Current Rectification.

Wickramasinghe LD, Mazumder S, Kpogo KK, Staples RJ, Schlegel HB, Verani CN.

Chemistry. 2016 Jul 25;22(31):10786-90. doi: 10.1002/chem.201602444. Epub 2016 Jun 27.

PMID:
27247249
21.
22.

Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation.

Basu D, Mazumder S, Niklas J, Baydoun H, Wanniarachchi D, Shi X, Staples RJ, Poluektov O, Schlegel HB, Verani CN.

Chem Sci. 2016 May 1;7(5):3264-3278. doi: 10.1039/c5sc04214c. Epub 2016 Feb 2.

23.

Investigation into 9(S)-HPODE-derived allene oxide to cyclopentenone cyclization mechanism via diradical oxyallyl intermediates.

Hebert SP, Cha JK, Brash AR, Schlegel HB.

Org Biomol Chem. 2016 Apr 14;14(14):3544-57. doi: 10.1039/c6ob00204h. Epub 2016 Mar 15.

24.

Controlling Chemical Reactions by Short, Intense Mid-Infrared Laser Pulses: Comparison of Linear and Circularly Polarized Light in Simulations of ClCHO(+) Fragmentation.

Shi X, Thapa B, Li W, Schlegel HB.

J Phys Chem A. 2016 Feb 25;120(7):1120-6. doi: 10.1021/acs.jpca.5b12327. Epub 2016 Feb 11.

PMID:
26814607
25.

Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms.

Birkholz AB, Schlegel HB.

J Chem Phys. 2015 Dec 28;143(24):244101. doi: 10.1063/1.4937764.

PMID:
26723645
26.

Selective Release of Aromatic Heterocycles from Ruthenium Tris(2-pyridylmethyl)amine with Visible Light.

Li A, White JK, Arora K, Herroon MK, Martin PD, Schlegel HB, Podgorski I, Turro C, Kodanko JJ.

Inorg Chem. 2016 Jan 4;55(1):10-2. doi: 10.1021/acs.inorgchem.5b02600. Epub 2015 Dec 15.

27.

Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution.

Theilacker K, Schlegel HB, Kaupp M, Schwerdtfeger P.

Inorg Chem. 2015 Oct 19;54(20):9869-75. doi: 10.1021/acs.inorgchem.5b01632. Epub 2015 Sep 30.

PMID:
26421633
28.

Angle-Dependent Ionization of Hydrides AHn Calculated by Time-Dependent Configuration Interaction with an Absorbing Potential.

Krause P, Schlegel HB.

J Phys Chem A. 2015 Oct 8;119(40):10212-20. doi: 10.1021/acs.jpca.5b06481. Epub 2015 Sep 24.

PMID:
26349847
29.

Metal-to-Ligand Charge-Transfer Emissions of Ruthenium(II) Pentaammine Complexes with Monodentate Aromatic Acceptor Ligands and Distortion Patterns of their Lowest Energy Triplet Excited States.

Tsai CN, Mazumder S, Zhang XZ, Schlegel HB, Chen YJ, Endicott JF.

Inorg Chem. 2015 Sep 8;54(17):8495-508. doi: 10.1021/acs.inorgchem.5b01193. Epub 2015 Aug 24.

PMID:
26302226
30.

Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential.

Krause P, Schlegel HB.

J Phys Chem Lett. 2015 Jun 4;6(11):2140-6. doi: 10.1021/acs.jpclett.5b00929. Epub 2015 May 27.

PMID:
26266516
31.

Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory.

Tu YJ, Mazumder S, Endicott JF, Turro C, Kodanko JJ, Schlegel HB.

Inorg Chem. 2015 Aug 17;54(16):8003-11. doi: 10.1021/acs.inorgchem.5b01202. Epub 2015 Aug 5.

32.

Distinct Proton and Water Reduction Behavior with a Cobalt(III) Electrocatalyst Based on Pentadentate Oximes.

Basu D, Mazumder S, Shi X, Staples RJ, Schlegel HB, Verani CN.

Angew Chem Int Ed Engl. 2015 Jun 8;54(24):7139-43. doi: 10.1002/anie.201501410. Epub 2015 Apr 27.

PMID:
25914328
33.

Using bonding to guide transition state optimization.

Birkholz AB, Schlegel HB.

J Comput Chem. 2015 Jun 5;36(15):1157-66. doi: 10.1002/jcc.23910. Epub 2015 Apr 2.

PMID:
25847703
34.

Energy Dependence of the Ruthenium(II)-Bipyridine Metal-to-Ligand-Charge-Transfer Excited State Radiative Lifetimes: Effects of ππ*(bipyridine) Mixing.

Thomas RA, Tsai CN, Mazumder S, Lu IC, Lord RL, Schlegel HB, Chen YJ, Endicott JF.

J Phys Chem B. 2015 Jun 18;119(24):7393-406. doi: 10.1021/jp510949x. Epub 2015 Apr 10.

PMID:
25761649
35.

Modulation of electronic and redox properties in phenolate-rich cobalt(III) complexes and their implications for catalytic proton reduction.

Basu D, Allard MM, Xavier FR, Heeg MJ, Schlegel HB, Verani CN.

Dalton Trans. 2015 Feb 21;44(7):3454-66. doi: 10.1039/c4dt03337j.

PMID:
25604356
36.

Ligand transformations and efficient proton/water reduction with cobalt catalysts based on pentadentate pyridine-rich environments.

Basu D, Mazumder S, Shi X, Baydoun H, Niklas J, Poluektov O, Schlegel HB, Verani CN.

Angew Chem Int Ed Engl. 2015 Feb 9;54(7):2105-10. doi: 10.1002/anie.201409813. Epub 2014 Dec 22.

PMID:
25533319
37.

Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential.

Krause P, Schlegel HB.

J Chem Phys. 2014 Nov 7;141(17):174104. doi: 10.1063/1.4900576.

PMID:
25381499
38.

The mechanisms of rectification in Au|molecule|Au devices based on Langmuir-Blodgett monolayers of iron(III) and copper(II) surfactants.

Wickramasinghe LD, Mazumder S, Gonawala S, Perera MM, Baydoun H, Thapa B, Li L, Xie L, Mao G, Zhou Z, Schlegel HB, Verani CN.

Angew Chem Int Ed Engl. 2014 Dec 22;53(52):14462-7. doi: 10.1002/anie.201408649. Epub 2014 Nov 3.

PMID:
25366163
39.

Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation.

Thapa B, Schlegel HB.

J Phys Chem A. 2015 May 28;119(21):5134-44. doi: 10.1021/jp5088866. Epub 2014 Oct 20.

PMID:
25291241
40.

Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields.

Thapa B, Schlegel HB.

J Phys Chem A. 2014 Oct 30;118(43):10067-72. doi: 10.1021/jp507251e. Epub 2014 Oct 15.

PMID:
25268677
41.

Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential.

Krause P, Sonk JA, Schlegel HB.

J Chem Phys. 2014 May 7;140(17):174113. doi: 10.1063/1.4874156.

PMID:
24811631
42.

Molecular dynamics of methanol monocation (CH₃OH⁺) in strong laser fields.

Thapa B, Schlegel HB.

J Phys Chem A. 2014 Mar 13;118(10):1769-76. doi: 10.1021/jp410091b. Epub 2014 Feb 26.

PMID:
24547970
43.

Bond-selective dissociation of polyatomic cations in mid-infrared strong fields.

Lee SK, Schlegel HB, Li W.

J Phys Chem A. 2013 Nov 7;117(44):11202-9. doi: 10.1021/jp4038649. Epub 2013 Oct 28.

PMID:
24099343
44.

Experimental and DFT characterization of metal-to-ligand charge-transfer excited states of (rutheniumammine)(monodentate aromatic ligand) chromophores.

Tsai CN, Tian YH, Shi X, Lord RL, Schlegel HB, Chen YJ, Endicott JF.

Inorg Chem. 2013 Sep 3;52(17):9774-90. doi: 10.1021/ic4016614. Epub 2013 Aug 16.

PMID:
23952527
45.

Molecular Dynamics in Strong Laser Fields: A New Algorithm for ab Initio Classical Trajectories.

Schlegel HB.

J Chem Theory Comput. 2013 Aug 13;9(8):3293-8. doi: 10.1021/ct400388j. Epub 2013 Jul 11.

PMID:
26584088
46.

Computational prediction of one-electron reduction potentials and acid dissociation constants for guanine oxidation intermediates and products.

Psciuk BT, Schlegel HB.

J Phys Chem B. 2013 Aug 15;117(32):9518-31. doi: 10.1021/jp4062412. Epub 2013 Aug 7.

PMID:
23875631
47.

Computational modeling of the triplet metal-to-ligand charge-transfer excited-state structures of mono-bipyridine-ruthenium(II) complexes and comparisons to their 77 K emission band shapes.

Lord RL, Allard MM, Thomas RA, Odongo OS, Schlegel HB, Chen YJ, Endicott JF.

Inorg Chem. 2013 Feb 4;52(3):1185-98. doi: 10.1021/ic300935k. Epub 2013 Jan 23.

PMID:
23343436
48.

Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases.

Psciuk BT, Lord RL, Munk BH, Schlegel HB.

J Chem Theory Comput. 2012 Dec 11;8(12):5107-23. doi: 10.1021/ct300550x. Epub 2012 Sep 13.

PMID:
26593200
49.

Can Metallapyrimidines Be Aromatic? A Computational Study into a New Class of Metallacycles.

Psciuk BT, Lord RL, Winter CH, Schlegel HB.

J Chem Theory Comput. 2012 Dec 11;8(12):4950-9. doi: 10.1021/ct3006979. Epub 2012 Oct 19.

PMID:
26593189
50.

A Reaction Accelerator: Mid-infrared Strong Field Dissociation Yields Mode-Selective Chemistry.

Lee SK, Suits AG, Schlegel HB, Li W.

J Phys Chem Lett. 2012 Sep 20;3(18):2541-7. doi: 10.1021/jz301038b. Epub 2012 Aug 29.

PMID:
26295872

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