Results 111 to 120 of about 147,809 (300)

A first principles simulation of rigid water

, 2004
We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation.
Allesch, M., Galli, G., Gygi, F., Schwegler, E.   +3 more
core   +1 more source

Similarities between intra- and intermolecular hydrogen bonds in RNA kissing complexes found by means of cross-correlated relaxation [PDF]

, 2018
The bond lengths and dynamics of intra- and intermolecular hydrogen bonds in an RNA kissing complex have been characterized by determining the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two ...
Bodenhausen, Geoffrey, Dittmer, Jens, Kim, Chul-Hyun   +2 more
core   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Intramolecular CH‐Hydrogen Bonding During the Dissociation of the Oxaphosphetane Intermediate Facilitates Z/E‐Selectivity in Wittig Olefination

ChemistryOpen
Herein, DFT studies corroborating experimental results revealed that the shortest intramolecular hydrogen bonding distance of cis/trans‐oxaphosphetane (OPA) oxygen with the CH‐hydrogen of a triphenylphosphine phenyl ring provides good evidence for the ...
Dr. Kukkamudi Sreenivas, Dr. Chintada Nageswara Rao, Dr. Faiz Ahmed Khan   +2 more
doaj   +1 more source

Weak, Broken, but Working-Intramolecular Hydrogen Bond in 2,2'-bipyridine. [PDF]

Int J Mol Sci, 2023
Shenderovich IG.
europepmc   +1 more source

Extension of the B3LYP - Dispersion-Correcting Potential Approach to the Accurate Treatment of both Inter- and Intramolecular Interactions

, 2013
We recently showed that dispersion-correcting potentials (DCPs), atom-centered Gaussian-type functions developed for use with B3LYP (J. Phys. Chem. Lett.
DiLabio, Gino A., Koleini, Mohammad, Torres, Edmanuel   +2 more
core   +1 more source

Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study [PDF]

, 2014
We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states.
Chen, Junsheng, Chu, Tianshu, Feng, Liqiang, Fu, Aiping, Lü, Rui, Tian, Fenghui, Varandas, António J. C., Wang, Dandan, Yuan, Minghu   +8 more
core   +1 more source

Low Resistance Interphase Formation at the PEO‐LiTFSI|LGPS Interface in Lithium Solid‐State Batteries

Advanced Materials Interfaces, EarlyView.
Interfacial charge transfer and low‐resistance interphase formation between PEO‐based polymer and Li10GeP2S12 solid electrolytes are investigated using multi‐electrode impedance spectroscopy and advanced analytical techniques such as XPS and ToF‐SIMS.
Ujjawal Sigar, Timo Weintraut, Sebastian L. Benz, Semih Engün, Sascha Kremer, Anja Henss, Felix H. Richter   +6 more
wiley   +1 more source

(E)-4-Hydroxy-N′-(2-hydroxy-4-methoxybenzylidene)benzohydrazide monohydrate

Acta Crystallographica Section E, 2009
The Schiff base molecule of the title compound, C15H14N2O4·H2O, adopts a trans configuration with respect to the C=N double bond; the Schiff base itself is almost planar (r.m.s. deviation for all non-H atoms = 0.040 Å).
Nooraziah Mohd Lair, Hapipah Mohd Ali, Seik Weng Ng   +2 more
doaj   +1 more source

Intramolecular Hydrogen Bond Improved Durability and Kinetics for Zinc-Organic Batteries. [PDF]

Nanomicro Lett, 2023
Sun T, Pan J, Zhang W, Jiang X, Cheng M, Zha Z, Fan HJ, Tao Z.   +7 more
europepmc   +1 more source