Results 81 to 90 of about 30,941 (214)

The Nonadiabatic Nature of the Substituent Effects in Azobenzene

Angewandte Chemie International Edition, Volume 65, Issue 14, 27 March 2026.
Unified nonadiabatic switching: thermal Z→E isomerization of para‐substituted azobenzenes proceeds through a single nonadiabatic rotational pathway. The iconic bell‐shaped Hammett plot is a σp artifact, not a reflection of a mechanistic change, exposing the limits of single‐reference density functional theory (DFT) and establishing activation entropy ...
Jacob Jan van der Wal, Roman Yu. Peshkov, Jorn D. Steen, Nadja A. Simeth, Stefano Crespi   +4 more
wiley   +1 more source

Theoretical Studies of Several Small-Ring Precursors to (+)-JQ1 [PDF]

, 2013
We present the results of DFT(B3LYP) calculations on several precursors to (+)-JQ1 using an accurate basis set, including a report of conformational analysis, thermochemistry, optimized geometries and electrostatic potentials, and calculated IR and Raman
Atkinson, Elizabeth J. O., Diamond, James J, Romero, Kevin J   +2 more
core   +1 more source

Heats of formation of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. Probing the limits of W1 and W2 theory

, 2005
The heats of formation of HClO$_4$ and Cl$_2$O$_7$ have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly severe degrees of inner polarization, and as such obtaining a basis-set ...
Anderson, Bader, Bauschlicher, Bauschlicher, Becke, Becke, Boese, Cioslowski, Cioslowski, Cioslowski, Colussi, Cowan, Curtiss, Curtiss, Curtiss, Douglas, Dunning, Francisco, Francisco, Gdanitz, Halkier, Hamprecht, Heß, Iron, Jan M.L Martin, Jensen, Jensen, Jensen, Jensen, Kendall, Lee, Lee, Lee, Li, Li, Martin, Martin, Martin, Martin, Martin, Martin, Martin, Martin, Martin, Martin, Pak, Parthiban, Pitzer, Purvis, Raghavachari, Rauk, Reed, Reed, Rühl, Sander, Schwenke, Sicre, Wagman, Watts, Wesolowski, Wilson, Witt, Woon   +62 more
core   +1 more source

Decoding High‐voltage LiCoO2: From Degradation to Stabilization Toward Durable Li‐ion Batteries

Advanced Materials, Volume 38, Issue 18, 25 March 2026.
This review systematically addresses the degradation mechanisms and stabilization strategies for high‐voltage LiCoO2 cathodes. Key enhancement approaches including foreign‐ion doping, surface modifications, structural design, and electrolyte optimization are critically assessed.
Zezhou Lin, Yiran Ying, Huangxu Li, Yanhao Ren, Tiancheng Liu, Peiyu Hou, Haitao Huang   +6 more
wiley   +1 more source

Quantifying Density Errors in DFT

, 2018
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a universal relevant measure of density errors.
Burke, Kieron, Sim, Eunji, Song, Suhwan
core   +2 more sources

Recovery of Diamond and Cobalt Powders from Polycrystalline Drawing Die Blanks via Ultrasound Assisted Leaching Process—Part 2: Kinetics and Mechanisms

Metals, 2020
The leaching of industrial polycrystalline diamond (PCD) blanks in aqua regia at atmospheric pressure between 60 °C and 80 °C was performed using an ultrasound to improve the rate of cobalt removal in order to be able to reuse very expensive ...
Ferdinand Kießling, Srecko Stopic, Sebahattin Gürmen, Bernd Friedrich   +3 more
doaj   +1 more source

Effectiveness of Learning Based Problem Solving with Aspect Ontology, Epistemology, Axiology to Increase Critical Thinking Ability and Understanding Thermochemical Concept of Students

International Journal of Active Learning, 2017
This study is part of a development of problem solving learning model with aspects of ontology, epistemology, and axiology (Model PS-TRILOGI) to improve critical thinking skills and student understanding of Thermochemistry concepts.
Afadil Afadil, Suyono Suyono, Sri Poedjiastoeti   +2 more
doaj  

Lithium-coupled electron transfer reactions of nano-confined WOx within Zr-based metal–organic framework

Frontiers in Chemistry
Interfacial charge transfer reactions involving cations and electrons are fundamental to (photo/electro) catalysis, energy storage, and beyond. Lithium-coupled electron transfer (LCET) at the electrode-electrolyte interfaces of lithium-ion batteries ...
Hafsa Abdul Ghuffar, Hyunho Noh
doaj   +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

Thermally-assisted-occupation density functional theory with generalized-gradient approximations

, 2014
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals.
Chai, Jeng-Da
core   +1 more source