Articoli con mandati relativi all'accesso pubblico - Henry F. Schaefer IIIUlteriori informazioni
Non disponibili pubblicamente: 69
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
FA Evangelista, AC Simmonett, WD Allen, HF Schaefer, J Gauss
The Journal of chemical physics 128 (12), 2008
Mandati: German Research Foundation
Re(I) NHC Complexes for Electrocatalytic Conversion of CO2
CJ Stanton III, CW Machan, JE Vandezande, T Jin, GF Majetich, ...
Inorganic chemistry 55 (6), 3136-3144, 2016
Mandati: US National Science Foundation
Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents
TY Sun, X Wang, H Geng, Y Xie, YD Wu, X Zhang, HF Schaefer III
Chemical Communications 52 (31), 5371-5374, 2016
Mandati: US National Science Foundation, National Natural Science Foundation of China
An experimentally established key intermediate in benzene nitration with mixed acid
G Koleva, B Galabov, B Hadjieva, HF Schaefer III, PR Schleyer
Angewandte Chemie International Edition 54 (47), 14123-14127, 2015
Mandati: European Commission
Arbitrary-order derivatives of quantum chemical methods via automatic differentiation
AS Abbott, BZ Abbott, JM Turney, HF Schaefer III
The journal of physical chemistry letters 12 (12), 3232-3239, 2021
Mandati: US Department of Energy
Metal–Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst
L Li, M Lei, L Liu, Y Xie, HF Schaefer III
Inorganic chemistry 57 (15), 8778-8787, 2018
Mandati: US National Science Foundation, National Natural Science Foundation of China
Electron attachment to the guanine–cytosine nucleic acid base pair and the effects of monohydration and proton transfer
A Gupta, HM Jaeger, KR Compaan, HF Schaefer III
The Journal of Physical Chemistry B 116 (19), 5579-5587, 2012
Mandati: Department of Science & Technology, India
C–H··· O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment
KB Moore III, K Sadeghian, CD Sherrill, C Ochsenfeld, HF Schaefer III
Journal of chemical theory and computation 13 (11), 5379-5395, 2017
Mandati: US Department of Energy
Push–Pull Stabilization of Parent Monochlorosilylenes
HP Hickox, Y Wang, Y Xie, P Wei, HF Schaefer III, GH Robinson
Journal of the American Chemical Society 138 (31), 9799-9802, 2016
Mandati: US National Science Foundation
Is PdII‐Promoted σ‐Bond Metathesis Mechanism Operative for the PdPEPPSI Complex‐Catalyzed Amination of Chlorobenzene with Aniline? Experiment and …
F Wang, L Zhu, Y Zhou, X Bao, HF Schaefer III
Chemistry–A European Journal 21 (10), 4153-4161, 2015
Mandati: National Natural Science Foundation of China
Protonation of carbene-stabilized diphosphorus: complexation of HP 2+
Y Wang, HP Hickox, Y Xie, P Wei, D Cui, MR Walter, HF Schaefer III, ...
Chemical Communications 52 (33), 5746-5748, 2016
Mandati: US National Science Foundation
Liquid Hot NAGMA Cooled to 0.4 K: Benchmark Thermochemistry of a Gas-Phase Peptide
CM Leavitt, KB Moore III, PL Raston, J Agarwal, GH Moody, CC Shirley, ...
The Journal of Physical Chemistry A 118 (41), 9692-9700, 2014
Mandati: US Department of Energy
Facile conversion of bis-silylene to cyclic silylene isomers: unexpected C–N and C–H bond cleavage
Y Wang, HP Hickox, Y Xie, P Wei, HF Schaefer III, GH Robinson
Journal of the American Chemical Society 139 (45), 16109-16112, 2017
Mandati: US National Science Foundation
SN2P2: A Neutral Five‐Membered Sulfur–Pnictogen(III) Ring
X Zeng, H Li, H Sun, H Beckers, H Willner, HF Schaefer III
Angewandte Chemie International Edition 54 (4), 1327-1330, 2015
Mandati: National Natural Science Foundation of China, German Research Foundation
Structural distortions accompanying noncovalent interactions: Methane–water, the simplest C–H hydrogen bond
HI Rivera-Arrieta, JM Turney, HF Schaefer III
Journal of chemical theory and computation 13 (3), 1478-1485, 2017
Mandati: US Department of Energy
Metallocene versus metallabenzene isomers of nickel, palladium, and platinum
Y Zeng, H Feng, RB King, HF Schaefer III
Organometallics 33 (24), 7193-7198, 2014
Mandati: National Natural Science Foundation of China
Fermi. jl: a modern design for quantum chemistry
GJR Aroeira, MM Davis, JM Turney, HF Schaefer III
Journal of chemical theory and computation 18 (2), 677-686, 2022
Mandati: US National Science Foundation
The methylsulfinyl radical CH 3 SO examined
ML Estep, HF Schaefer III
Physical Chemistry Chemical Physics 18 (32), 22293-22299, 2016
Mandati: US Department of Energy
Toward Understanding the Decomposition of Carbonyl Diazide (N3)2CO and Formation of Diazirinone cycl-N2CO: Experiment and Computations
H Li, D Li, X Zeng, K Liu, H Beckers, HF Schaefer III, BJ Esselman, ...
The Journal of Physical Chemistry A 119 (33), 8903-8911, 2015
Mandati: National Natural Science Foundation of China
Intricate Internal Rotation Surface and Fundamental Infrared Transitions of the n-Propyl Radical
C Li, J Agarwal, CH Wu, WD Allen, HF Schaefer III
The Journal of Physical Chemistry B 119 (3), 728-735, 2015
Mandati: US Department of Energy
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