Results 61 to 70 of about 38,282 (168)

STUDY ON THE CONFORMATIONS OF p-(NITRO)METHOXYCALIX[4]ARENE AND p-(tert-BUTYL)METHOXYCALIX[4]ARENE USING HIGH LEVEL AB INITIO METHOD

Indonesian Journal of Chemistry, 2010
Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene.
Hanggara Sudrajat, Danis Sriwijaya, Herman Siagian, Ria Armunanto   +3 more
doaj   +1 more source

High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy

npj Computational Materials
Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Bin Liang, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu   +23 more
doaj   +1 more source

Neutron skin and signature of the N = 14 shell gap found from measured proton radii of 17−22N

Physics Letters B, 2019
A thick neutron skin emerges from the first determination of root mean square radii of the proton distributions for 17−22N from charge changing cross section measurements around 900A MeV at GSI. Neutron halo effects are signalled for 22N from an increase
S. Bagchi, R. Kanungo, W. Horiuchi, G. Hagen, T.D. Morris, S.R. Stroberg, T. Suzuki, F. Ameil, J. Atkinson, Y. Ayyad, D. Cortina-Gil, I. Dillmann, A. Estradé, A. Evdokimov, F. Farinon, H. Geissel, G. Guastalla, R. Janik, S. Kaur, R. Knöbel, J. Kurcewicz, Yu.A. Litvinov, M. Marta, M. Mostazo, I. Mukha, C. Nociforo, H.J. Ong, S. Pietri, A. Prochazka, C. Scheidenberger, B. Sitar, P. Strmen, M. Takechi, J. Tanaka, Y. Tanaka, I. Tanihata, S. Terashima, J. Vargas, H. Weick, J.S. Winfield   +39 more
doaj   +1 more source

Ab initio calculations on the thermodynamic properties of azaborospiropentanes

Journal of Molecular Modeling, 2008
Following our recent studies of the thermodynamic properties of azaspiropentane and borospiropentane, in consideration of their usefulness as new potential high energy materials, we follow up with ab initio calculations on the thermodynamic properties of azaborospiropentanes.
Ryan M, Richard, David W, Ball
openaire   +3 more sources

Conformational Stability of 3-aminopropionitrile: DFT and Ab initio Calculations

Acta Chimica Slovenica
Many conformers of 3-aminopropionitrile are known. Due to the biomedical importance of 3-aminopropionitrile a full investigation of structural, vibrational, and other associated properties of all possible conformers was performed.
Ashraf Al Msiedeen
doaj   +1 more source

Electronic Properties of Disilane: An ab initio Calculation

physica status solidi (b), 2002
We calculate from first principles the electronic ground and excited state, geometrical and vibrational properties of the staggered and eclipsed disilane (Si 2 H 6 ) conformations. We find that, due to the rotation of a silyl group around the Si-Si axis, significant changes of the physical properties are induced.
Romero Castro, Aldo Humberto, kiwiTichauer, Miguel Germán, Ramírez Leiva, Ricardo   +2 more
openaire   +3 more sources

Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Beilstein Journal of Organic Chemistry, 2012
A new guanidine-thiourea organocatalyst has been developed and applied as bifunctional organocatalyst in the Michael addition reaction of diethyl malonate to trans-β-nitrostyrene.
Tatyana E. Shubina, Matthias Freund, Sebastian Schenker, Timothy Clark, Svetlana B. Tsogoeva   +4 more
doaj   +1 more source

FCC-L12 ordering transformation in equimolar FeCoNiV multi-principal element alloy

Materials & Design, 2019
The ordered L12 phase generally appears as dispersed precipitates in FCC multi-principal element alloys (MPEAs). In this work, a single L12 ordered intermetallic is obtained in the annealed equimolar FeCoNiV alloy.
Shubin Wang, Shihao Chen, Yiwang Jia, Zhi Hu, Haijun Huang, Zhibiao Yang, Anping Dong, Guoliang Zhu, Donghong Wang, Da Shu, Fuyang Tian, Yongbing Dai, Baode Sun   +12 more
doaj   +1 more source

Internal Conversion vs. Intersystem Crossing – What Drives the Dynamics of Cyclic α,β-Enones?

EPJ Web of Conferences, 2013
The origin of ultrafast intersystem crossing and its competitiveness with singlet pathways was studied in cyclic α,β-enones by transient absorption, time-resolved photoelectron spectroscopy and ab initio calculations.
Riedle E., Bradler M., Wu G., Schuurman M. S., Lang P., Schalk O., Stolow A.   +6 more
doaj   +1 more source

All-Electron ab Initio Calculations on Tetramethyltin

The Journal of Physical Chemistry, 1994
All-electron ab initio (nonrelativistic) calculations on tetramethyltin, Sn(CH3)4, have been carried out at the SCF, MP2, and MP4 levels of theory. At the MP4 correlation level the Sn-C bond distance is predicted to be 2.144 Å, in excellent agreement with experiment.
Papakondylis, A., Mavridis, A., Bigot, B.   +2 more
openaire   +3 more sources