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1

Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems

Alexei M. Shor, Elena A. Ivanova Shor, Svetlana Laletina, Vladimir A. Nasluzov, Georgi N. Vayssilov, Notker Rösch

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 559 KB

english, 2009

2

Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001)

Vladimir A. Nasluzov, Tatyana V. Shulimovich, Elena A. Ivanova-Shor, Aleksey M. Shor, Notker Rösch

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 588 KB

english, 2010

3

Small silver clusters at paramagnetic defects of silica surfaces: A density functional embedded-cluster study

Aleksey M. Shor, Elena A. Ivanova-Shor, Svetlana S. Laletina, Vladimir A. Nasluzov, Notker Rösch

Journal:

Surface Science

Year:

2010

Language:

english

File:

PDF, 763 KB

english, 2010

4

Gas-gap sensors for the determination of nitrogen oxides and nitrites

Olga V Yagodina, Elena B Nikolskaya, Nina B Shor

Journal:

Analytica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 89 KB

english, 2000

5

Structural simplification of bioactive natural products with multicomponent synthesis: Dihydropyridopyrazole analogues of podophyllotoxin

Igor V. Magedov, Madhuri Manpadi, Elena Rozhkova, Nikolai M. Przheval’skii, Snezna Rogelj, Scott T. Shors, Wim F.A. Steelant, Severine Van slambrouck, Alexander Kornienko

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2007

Language:

english

File:

PDF, 806 KB

english, 2007

6

Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling

Aleksandrov, Hristiyan A., Shor, Elena A. Ivanova, Shor, Alexei M., Nasluzov, Vladimir A., Vayssilov, Georgi N., Rösch, Notker

Journal:

Year:

2012

Language:

english

File:

PDF, 327 KB

english, 2012

7

Vinylidene carbonylation at a manganese–iron complex: A density functional study of mechanism

Elena A. Ivanova Shor, Vladimir A. Nasluzov, Aleksey M. Shor, Alla B. Antonova, Notker Rösch

Journal:

Journal of Organometallic Chemistry

Year:

2011

Language:

english

File:

PDF, 742 KB

english, 2011

8

First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region To Minimize Boundary Effects on the Quantum Region

Shor, Alexei M., Shor, Elena A. Ivanova, Nasluzov, Vladimir A., Vayssilov, Georgi N., Rösch, Notker

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 218 KB

english, 2007

9

Effects of the Aluminum Content of a Zeolite Framework: A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment

Ivanova Shor, Elena A., Shor, Alexei M., Nasluzov, Vladimir A., Vayssilov, Georgi N., Rösch, Notker

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 247 KB

english, 2005

10

Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded-Cluster Method

Deka, Ramesh Ch., Nasluzov, Vladimir A., Ivanova Shor, Elena A., Shor, Alexei M., Vayssilov, Georgi N., Rösch, Notker

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 83 KB

english, 2005

11

Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method

Nasluzov, Vladimir A., Ivanova, Elena A., Shor, Alexei M., Vayssilov, Georgi N., Birkenheuer, Uwe, Rösch, Notker

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 229 KB

english, 2003

12

Reverse hydrogen spillover on and hydrogenation of supported metal clusters: insights from computational model studies

Vayssilov, Georgi N., Petrova, Galina P., Shor, Elena A. Ivanova, Nasluzov, Vladimir A., Shor, Alexei M., Petkov, Petko St., Rösch, Notker

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.89 MB

english, 2012

13

Neuropathic pain other than CRPS in children and adolescents: incidence, referral, clinical characteristics, management, and clinical outcomes

Kachko, Ludmyla, Ben Ami, Shiri, Lieberman, Alon, Shor, Rita, Tzeitlin, Elena, Efrat, Rachel, Bosenberg, Adrian

Journal:

Pediatric Anesthesia

Year:

2014

Language:

english

File:

PDF, 199 KB

english, 2014

14

Interaction of silica-supported small silver clusters with molecular oxygen. A computational study

Shor, Aleksey M., Laletina, Svetlana S., Ivanova Shor, Elena A., Nasluzov, Vladimir A., Bukhtiyarov, Valery I., Rösch, Notker

Journal:

Surface Science

Year:

2014

Language:

english

File:

PDF, 1.42 MB

english, 2014

15

The effect of Intravenous Immunoglobulin (IVIG) on \textit{ex vivo} activation of human leukocytes

Basyreva, Liliya Yu, Brodsky, Ilya B., Gusev, Alexander A., Zhapparova, Olga N., Mikhalchik, Elena V., Gusev, Sergey A., Shor, Dana Ben-Ami, Dahan, Shani, Blank, Miri, Shoenfeld, Yehuda, Shoenfeld, Ye

Journal:

Human Antibodies

Year:

2017

Language:

english

File:

PDF, 1.82 MB

english, 2017

16

Size-Dependence of the Adsorption Energyof CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations

Laletina, Svetlana S., Mamatkulov, Mikhail, Shor, Elena A., Kaichev, Vasily V, Genest, Alexander, Yudanov, Ilya V., Roesch, Notker

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 766 KB

english, 2017

17

Theoretical study of O2 interaction with subnanometer-sized Ag clusters supported on defective SiO2 surface

Shor, Aleksey M., Laletina, Svetlana S., Ivanova-Shor, Elena A., Nasluzov, Vladimir A.

Journal:

Computational and Theoretical Chemistry

Year:

2018

Language:

english

File:

PDF, 4.37 MB

english, 2018

18

Silver atom, trimer and tetramer species supported on a ceria nanoparticle: A density functional study

Nasluzov, Vladimir A., Ivanova-Shor, Elena A., Shor, Aleksey M., Neyman, Konstantin M.

Journal:

Surface Science

Year:

2019

Language:

english

File:

PDF, 999 KB

english, 2019

19

Can Pigou at the Polls Stop US Melting the Poles?

Anderson, Soren, Marinescu, Ioana Elena, Shor, Boris

Journal:

SSRN Electronic Journal

Year:

2019

Language:

english

File:

PDF, 8.77 MB

english, 2019

20

Can Pigou at the Polls Stop US Melting the Poles?

Anderson, Soren, Marinescu, Ioana Elena, Shor, Boris

Journal:

SSRN Electronic Journal

Year:

2019

File:

PDF, 8.77 MB

2019

21

What changes on the inverse catalyst? Insight from CO oxidation on Au-supported ceria nanoparticles using ab initio molecular dynamics

Li, Yong, Li, Shikun, Baeumer, Marcus, Ivanova-Shor, Elena, Moskaleva, Lyudmila V.

Journal:

Year:

2020

Language:

english

File:

PDF, 1.62 MB

english, 2020

22

Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach

Shor, Aleksey M., Ivanova-Shor, Elena A., Chiorescu, Ion, KrÃ¼ger, Sven, RÃ¶sch, Notker

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 625 KB

2020

23

Manganeseâgoldâmanganese complex with vinylidene and acetylide units

Verpekin, Victor V., Shor, Aleksey M., Vasiliev, Alexander D., Kondrasenko, Alexander A., Chudin, Oleg S., Ivanova-Shor, Elena A.

Journal:

Dalton Transactions

Year:

2020

File:

PDF, 692 KB

2020