Literature DB >> 9998133

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics.

.   

Abstract

Year:  1991        PMID： 9998133     DOI： 10.1103/physrevb.43.6796

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


× No keyword cloud information.
  12 in total

1.  Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.

Authors:  Snehasis Daschakraborty; Philip M Kiefer; Yifat Miller; Yair Motro; Dina Pines; Ehud Pines; James T Hynes
Journal:  J Phys Chem B       Date:  2016-03-02       Impact factor: 2.991

2.  Solvent effect on cation-π interactions with Al3+.

Authors:  Julen Larrucea
Journal:  J Mol Model       Date:  2012-05-13       Impact factor: 1.810

3.  Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights.

Authors:  An-Chih Yang; Tej Choksi; Verena Streibel; Hassan Aljama; Cody J Wrasman; Luke T Roling; Emmett D Goodman; Dionne Thomas; Simon R Bare; Roel S Sánchez-Carrera; Ansgar Schäfer; Yuejin Li; Frank Abild-Pedersen; Matteo Cargnello
Journal:  Proc Natl Acad Sci U S A       Date:  2020-06-17       Impact factor: 11.205

4.  NMR solution structure of rat aβ(1-16): toward understanding the mechanism of rats' resistance to Alzheimer's disease.

Authors:  Andrey N Istrate; Philipp O Tsvetkov; Alexey B Mantsyzov; Alexandra A Kulikova; Sergey A Kozin; Alexander A Makarov; Vladimir I Polshakov
Journal:  Biophys J       Date:  2012-01-03       Impact factor: 4.033

5.  Optoelectronic properties of naphtho[2, 1-b:6, 5-b']difuran derivatives for photovoltaic application: a computational study.

Authors:  Aijaz Rasool Chaudhry; R Ahmed; Ahmad Irfan; Mazmira Mohamad; Shabbir Muhammad; Bakhtiar Ul Haq; Abdullah G Al-Sehemi; Y Al-Douri
Journal:  J Mol Model       Date:  2016-09-29       Impact factor: 1.810

6.  Correlated dynamics in aqueous proton diffusion.

Authors:  Sean A Fischer; Brett I Dunlap; Daniel Gunlycke
Journal:  Chem Sci       Date:  2018-07-30       Impact factor: 9.825

7.  Band Gap Engineering and Trap Depths of Intrinsic Point Defects in RAlO3 (R = Y, La, Gd, Yb, Lu) Perovskites.

Authors:  Yaroslav Zhydachevskyy; Yuriy Hizhnyi; Sergii G Nedilko; Irina Kudryavtseva; Vladimir Pankratov; Vasyl Stasiv; Leonid Vasylechko; Dmytro Sugak; Aleksandr Lushchik; Marek Berkowski; Andrzej Suchocki; Nickolai Klyui
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2021-11-23       Impact factor: 4.126

8.  Photoluminescence Properties of Layered Perovskite-Type Strontium Scandium Oxyfluoride Activated With Mn4.

Authors:  Hideki Kato; Yohei Takeda; Makoto Kobayashi; Hisayoshi Kobayashi; Masato Kakihana
Journal:  Front Chem       Date:  2018-10-04       Impact factor: 5.221

9.  Partial Substitution of Potassium with Sodium in the K2Ti2(PO4)3 Langbeinite-Type Framework: Synthesis and Crystalline Structure of K1.75Na0.25Ti2(PO4)3.

Authors:  Igor V Zatovsky; Nataliia Yu Strutynska; Yuriy A Hizhnyi; Sergiy G Nedilko; Nickolai S Slobodyanik; Nickolai I Klyui
Journal:  ChemistryOpen       Date:  2018-06-20       Impact factor: 2.911

10.  Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions.

Authors:  Shi Yu; Ruizhi Chu; Xiao Li; Guoguang Wu; Xianliang Meng
Journal:  Entropy (Basel)       Date:  2021-12-31       Impact factor: 2.524
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.