Results 81 to 90 of about 23,057 (226)
CHIMIA, 2018 Non-covalent interactions play a primordial role in chemistry. Beyond their quantification, the detailed understanding of their physical processes is necessary to rationalize chemical trends and improve designs of chemical systems.
Jerome F. Gonthier +2 more
doaj +1 more source
Automatic Differentiation for Explicitly Correlated MP2
Journal of Chemical Theory and ComputationAutomatic differentiation (AD) offers a route to achieve arbitrary-order derivatives of challenging wave function methods without the use of analytic gradients or response theory. Currently, AD has been predominantly used in methods where first- and/or second-order derivatives are available, but it has not been applied to methods lacking available ...
Erica C. Mitchell +2 more
openaire +2 more sources
Clinical Obesity, Volume 15, Issue 2, April 2025.Summary Management of type 2 diabetes includes medications that can unintentionally increase obesity and insulin resistance. This unblinded, single‐centre, randomised controlled trial focused on rural Australian adults with type 2 diabetes (aged 18–75 and body mass index [BMI] >30 kg/m2), measuring the effectiveness of a tailored interdisciplinary ...
Giuliana O. Murfet +3 more
wiley +1 more source
四川大学学报. 自然科学版, 2007 采用改进的MP2方法和传统的MP2、MP3、MP4方法,结合6-31+G(2df)、6-311+G(2df)、AUG-cc-pVTZ在内的多种基组对N2-N2分子间相互作用势进行了比较研究.结果表明:用MP4方法计算得到的相互作用势介于MP2与MP3的结果之间,与传统意义上的MP2计算结果介于MP3与MP4的结果之间不同.分子间的相对方位对分子键长影响很大.分子间相隔很近时,这种影响越为明显.改进的MP2方法,在平衡位置对传统方式得到的势能曲线有明显的改善.同时发现BSSE误差不容忽视.
郭强 +4 more
doaj
International Journal of Chemical Kinetics, Volume 58, Issue 12, Page 1109-1116, December 2026.ABSTRACT Recent experiments by Nunes et al. have demonstrated that unprecedented control of chemical reactions is possible by narrowband infrared vibrational photo‐excitation at low temperatures in inert matrices. The generated higher energy level conformers may then undergo rotamerisation and tautomerisation reactions which provide extremely useful ...
Judith Wurmel, John M. Simmie
wiley +1 more source
Lactobacillus kunkeei MP2 Genome
, 2015 Supplementary data containing tables and raw annotation files for the genome of Lactobacillus kunkeei ...
Juan Ugalde (813572)
core +1 more source
Supporting data for Low Scaling MBE(3)-OSV-MP2 Analytical Gradient Theory and Application
, 2023 Supporting data for the thesis entitled "Low Scaling MBE(3)-OSV-MP2 Analytical Gradient Theory and Application", composed of results for 1) OSV-MP2 gradients, 2) MBE(3)-OSV-MP2 gradients 3) and Criegee intermediate. We present a many-body expansion (MBE)
Qiujiang Liang (9066773)
core +1 more source
International Journal of Chemical Kinetics, Volume 58, Issue 12, Page 1136-1145, December 2026.ABSTRACT We present chemical kinetic rate constants for the cis to trans isomerisation or rotamerization of monomeric seleno‐, thio‐, and formic acids and that of three of their dimeric species, based on variational transition state theory and multidimensional tunneling calculations in the gas‐phase, from 10 K to 300 K. These provide, firstly, reliable
Judith Wurmel, John M. Simmie
wiley +1 more source
Thermodynamic stability of isomers of mono- and dianions of dicarba-nido-undecaborates
Тонкие химические технологии, 2011 The structural and thermodynamic parameters of isomers of mono- and dianions of dicarba-nido-undecaborates were calculated by DFT (B3LYP/6-31G**, B3LYP/6-311+G**, M062X/6-311+G**, PCM/B3LYP/6-311+G**), MP2 (MP2/6-311+G**), G2MP2, G2 approximations.
S. P. Knyazev, A. Yu. Kostiokovitch
doaj
Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation [PDF]
Journal of the Serbian Chemical Society, 2005 The ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from ...
HO-ON HO, WAI-KEE LI
doaj