Zobrazeno 1 - 10
of 142
pro vyhledávání: '"Gregory S. Tschumper"'
Autor:
Svenja Jäger, Jai Khatri, Philipp Meyer, Stefan Henkel, Gerhard Schwaab, Apurba Nandi, Priyanka Pandey, Kayleigh R. Barlow, Morgan A. Perkins, Gregory S. Tschumper, Joel M. Bowman, Ad van der Avoird, Martina Havenith
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-11 (2024)
Abstract Hydrogen bonding is a central concept in chemistry and biochemistry, and so it continues to attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison with the well-studied water dimer, in unprecedented detail.
Externí odkaz:
https://doaj.org/article/a1b7c119b45e450c96b344df5919a4d2
Autor:
Suhwan Paul Lee, Sarah N. Johnson, Thomas L. Ellington, Nasrin Mirsaleh-Kohan, Gregory S. Tschumper
Publikováno v:
ACS Omega, Vol 3, Iss 10, Pp 12936-12943 (2018)
Externí odkaz:
https://doaj.org/article/e7489ea36897464fa489128d8f86e7bd
Autor:
April E. S. Hardin, Thomas L. Ellington, Suong T. Nguyen, Arnold L. Rheingold, Gregory S. Tschumper, Davita L. Watkins, Nathan I. Hammer
Publikováno v:
Inorganics, Vol 7, Iss 10, p 119 (2019)
Two new aromatic pyrimidine-based derivatives designed specifically for halogen bond directed self-assembly are investigated through a combination of high-resolution Raman spectroscopy, X-ray crystallography, and computational quantum chemistry. The
Externí odkaz:
https://doaj.org/article/ced024d93bec4afbbc328312e76b1f40
Autor:
Yogini P. Bhavsar-Jog, Eric Van Dornshuld, Tracy A. Brooks, Gregory S. Tschumper, Randy M. Wadkins
Publikováno v:
Molecules, Vol 24, Iss 19, p 3619 (2019)
G-quadruplexes (G4s) and i-motifs (iMs) are tetraplex DNA structures. Sequences capable of forming G4/iMs are abundant near the transcription start sites (TSS) of several genes. G4/iMs affect gene expression in vitro. Depending on the gene, the prese
Externí odkaz:
https://doaj.org/article/7cbe968520624f1a929a99e258c8c6b2
Publikováno v:
Molecules, Vol 24, Iss 14, p 2523 (2019)
A recent computational analysis of the stabilizing intramolecular OH⋯O contact in 1,2-dialkyl-2,3-epoxycyclopentanol diastereomers has been extended to thiiriane, aziridine and phosphirane analogues. Density functional theory (DFT), second-order M
Externí odkaz:
https://doaj.org/article/5f758d9822e046fc9c28fe9f8486d6b1
Autor:
Casey A. Carpenter, Phillip Brogdon, Louis E. McNamara, Gregory S. Tschumper, Nathan I. Hammer, Jared H. Delcamp
Publikováno v:
Inorganics, Vol 6, Iss 1, p 22 (2018)
Re(pyNHC-PhCF3)(CO)3Br is a highly active photocatalyst for CO2 reduction. The PhCF3 derivative was previously empirically shown to be a robust catalyst. Here, the role of the PhCF3 group is probed computationally and the robust nature of this cataly
Externí odkaz:
https://doaj.org/article/3dfe058ce6884986b35e00c040653c78
Autor:
Austin L. Dorris, Jonathon Watson, Jacquelyn J. Mosely, Ethan C. Lambert, Gregory S. Tschumper, Jared H. Delcamp, Nathan I. Hammer
Publikováno v:
The Journal of Physical Chemistry C. 127:649-659
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cda27041cbd42d1f67ae4e397c85d91b
https://doi.org/10.1021/acs.jpcc.2c06906
https://doi.org/10.1021/acs.jpcc.2c06906
Autor:
Dilan Karunathilaka, R. M. G. Rajapakse, April E. Hardin, Thomas More Sexton, Nicholas E. Sparks, Jacquelyn J. Mosely, Arnold L. Rheingold, Nathan I. Hammer, Gregory S. Tschumper, Davita L. Watkins
Publikováno v:
CrystEngComm. 24:4564-4572
Here we address a longstanding challenge in the field of optoelectronic materials by evaluating the molecular and solid-state arrangements of heterocyclic oligomers and correlating their crystal structures to their optical properties.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ad895fc5bd2dcfc0028f208d6f9d069
https://doi.org/10.1039/d2ce00560c
https://doi.org/10.1039/d2ce00560c
Publikováno v:
The Journal of Physical Chemistry A. 125:10524-10531
This work systematically examines the interactions of alkali metal cations and their isoelectronic halide counterparts with up to six solvating Ar atoms (M+Arn and X-Arn, where M = Li, Na, K, and Rb; X = H, F, Cl, and Br; and n = 1-6) via full geomet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::008d351af3a419d15984bcbf07a73ba6
https://doi.org/10.1021/acs.jpca.1c08069
https://doi.org/10.1021/acs.jpca.1c08069
Publikováno v:
The Journal of Physical Chemistry A. 125:6228-6237
A systematic analysis of the torsional profiles of 55 unique oligomers composed of two to four thiophene and/or furan rings (n = 2 to 4) has been conducted using three density functional theory (DFT) methods along with MP2 and three different coupled
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83c846c396639af91fb0783567e69541
https://doi.org/10.1021/acs.jpca.1c04714
https://doi.org/10.1021/acs.jpca.1c04714