Articoli con mandati relativi all'accesso pubblico - H. Bernhard SchlegelUlteriori informazioni
Non disponibili pubblicamente: 5
A theoretical study of ascorbic acid oxidation and HOO/O 2− radical scavenging
YJ Tu, D Njus, HB Schlegel
Organic & biomolecular chemistry 15 (20), 4417-4431, 2017
Mandati: US National Science Foundation
Angular dependence of ionization by circularly polarized light calculated with time-dependent configuration interaction with an absorbing potential
P Hoerner, HB Schlegel
The Journal of Physical Chemistry A 121 (6), 1336-1343, 2017
Mandati: US National Science Foundation
New Synthesis of a Dibenzoperylene Motif Featuring a Doubly Boron–Nitrogen-Doped Bay Region
M Fingerle, S Stocker, HF Bettinger
Synthesis 51 (22), 4147-4152, 2019
Mandati: German Research Foundation
Regioselective and Catalyst-Free Epoxidation of (E)-3-[3-(2-Hydroxyaryl)-3-oxoprop-1-en-1-yl] chromones
R Ameraoui, M Hammadi, O Talhi, R Hassaine, A Bouchama, ...
Synlett 29 (20), 2633-2637, 2018
Mandati: Fundação para a Ciência e a Tecnologia, Portugal, European Commission
TEST SURFACES FOR GEOMETRY OPTIMIZATION, TRANSITION STATE SEARCHING AND REACTION PATH FOLLOWING
HB Schlegel
International Journal of Chemical Modeling 8 (1/2), 49-60, 2016
Mandati: US National Science Foundation
Disponibili pubblicamente: 86
Ascorbic acid: The chemistry underlying its antioxidant properties
D Njus, PM Kelley, YJ Tu, HB Schlegel
Free Radical Biology and Medicine 159, 37-43, 2020
Mandati: US National Science Foundation
Density Functional Theory Calculation of pKa’s of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model
B Thapa, HB Schlegel
The Journal of Physical Chemistry A 120 (28), 5726-5735, 2016
Mandati: US National Science Foundation
Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum …
B Thapa, HB Schlegel
The Journal of Physical Chemistry A 121 (24), 4698-4706, 2017
Mandati: US National Science Foundation
Ligand Transformations and Efficient Proton/Water Reduction with Cobalt Catalysts Based on Pentadentate Pyridine‐Rich Environments
D Basu, S Mazumder, X Shi, H Baydoun, J Niklas, O Poluektov, ...
Angewandte Chemie International Edition 54 (7), 2105-2110, 2015
Mandati: US Department of Energy
Matrix metalloproteinase 2 inhibition: combined quantum mechanics and molecular mechanics studies of the inhibition mechanism of (4-phenoxyphenylsulfonyl) methylthiirane and …
P Tao, JF Fisher, Q Shi, T Vreven, S Mobashery, HB Schlegel
Biochemistry 48 (41), 9839-9847, 2009
Mandati: US National Institutes of Health
Proton transfer studied using a combined ab initio reactive potential energy surface with quantum path integral methodology
KF Wong, JL Sonnenberg, F Paesani, T Yamamoto, J Vaníček, W Zhang, ...
Journal of chemical theory and computation 6 (9), 2566-2580, 2010
Mandati: US National Institutes of Health
Bond dissociation energy of peroxides revisited
RD Bach, HB Schlegel
The Journal of Physical Chemistry A 124 (23), 4742-4751, 2020
Mandati: US National Science Foundation
Theoretical Calculation of pKa’s of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules
B Thapa, HB Schlegel
The Journal of Physical Chemistry A 120 (44), 8916-8922, 2016
Mandati: US National Science Foundation
Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation
D Basu, S Mazumder, J Niklas, H Baydoun, D Wanniarachchi, X Shi, ...
Chemical Science 7 (5), 3264-3278, 2016
Mandati: US Department of Energy
Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory
YJ Tu, S Mazumder, JF Endicott, C Turro, JJ Kodanko, HB Schlegel
Inorganic chemistry 54 (16), 8003-8011, 2015
Mandati: US National Institutes of Health
Phenanthroline‐Catalyzed Stereoretentive Glycosylations
F Yu, J Li, PM DeMent, YJ Tu, HB Schlegel, HM Nguyen
Angewandte Chemie International Edition 58 (21), 6957-6961, 2019
Mandati: US National Institutes of Health
Are Brønsted Acids the True Promoter of Metal-Triflate-Catalyzed Glycosylations? A Mechanistic Probe into 1,2-cis-Aminoglycoside Formation by Nickel Triflate
ET Sletten, YJ Tu, HB Schlegel, HM Nguyen
ACS catalysis 9 (3), 2110-2123, 2019
Mandati: US National Institutes of Health
Photophysical characterization of a highly luminescent divalent-europium-containing azacryptate
TC Jenks, MD Bailey, BA Corbin, ANW Kuda-Wedagedara, PD Martin, ...
Chemical Communications 54 (36), 4545-4548, 2018
Mandati: US National Science Foundation
DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+ Complexes
K Nisbett, YJ Tu, C Turro, JJ Kodanko, HB Schlegel
Inorganic chemistry 57 (1), 231-240, 2018
Mandati: US National Science Foundation, US National Institutes of Health
The bond dissociation energy of the N–O bond
RD Bach, HB Schlegel
The Journal of Physical Chemistry A 125 (23), 5014-5021, 2021
Mandati: US National Science Foundation
Le informazioni sulla pubblicazione e sul finanziamento vengono stabilite automaticamente da un software