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1

”Developing paradigms of chemical bonding: adaptive natural density partitioning

Zubarev, Dmitry Yu., Boldyrev, Alexander I.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.71 MB

english, 2008

2

Quantum Monte Carlo and Related Approaches

Austin, Brian M., Zubarev, Dmitry Yu., Lester, William A.

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 2.77 MB

english, 2012

3

Comment on “Instability of the Al 42− ‘All-Metal Aromaticʼ Ion and Its Implications”

Zubarev, Dmitry Yu., Boldyrev, Alexander I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 357 KB

english, 2008

4

A Recommender System for Inverse Design of Polycarbonates and Polyesters

Park, Nathaniel H., Zubarev, Dmitry Yu., Hedrick, James L., Kiyek, Vivien, Corbet, Christiaan, Lottier, Simon

Journal:

Year:

2020

File:

PDF, 1.23 MB

2020

5

δ Aromaticity in [Ta3O3]−

Hua-Jin Zhai, Boris B. Averkiev, Dmitry Yu. Zubarev, Lai-Sheng Wang, Alexander I. Boldyrev

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 234 KB

english, 2007

6

δ Aromaticity in [Ta3O3]−

Hua-Jin Zhai, Boris B. Averkiev, Dmitry Yu. Zubarev, Lai-Sheng Wang, Alexander I. Boldyrev

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 234 KB

english, 2007

7

ChemInform Abstract: Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Inorganic Systems

Dmitry Yu. Zubarev, Alexander I. Boldyrev

Journal:

Year:

2011

File:

PDF, 18 KB

2011

8

Comprehensive analysis of chemical bonding in boron clusters

Dmitry Yu. Zubarev, Alexander I. Boldyrev

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 1.34 MB

english, 2007

9

Global minimum structure searches via particle swarm optimization

Seth T. Call, Dmitry Yu. Zubarev, Alexander I. Boldyrev

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 198 KB

english, 2007

10

Classification of nodal pockets in many-electron wave functions via machine learning

LeDell, Erin, Prabhat,, Zubarev, Dmitry Yu., Austin, Brian, Lester, William A.

Journal:

Journal of Mathematical Chemistry

Year:

2012

Language:

english

File:

PDF, 275 KB

english, 2012

11

Revealing Intuitively Assessable Chemical Bonding Patterns in Organic Aromatic Molecules via Adaptive Natural Density Partitioning

Zubarev, Dmitry Yu., Boldyrev, Alexander I.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 2.09 MB

english, 2008

12

Patterns of local aromaticity in graphene oxyradicals

Zubarev, Dmitry Yu, You, Xiaoqing, McClean, Jarrod, Lester, Jr., William A., Frenklach, Michael

Journal:

Journal of Materials Chemistry

Year:

2011

Language:

english

File:

PDF, 580 KB

english, 2011

13

Appraisal of the performance of nonhybrid density functional methods in characterization of the Al[sub 4]C molecule

Zubarev, Dmitry Yu., Boldyrev, Alexander I.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 465 KB

english, 2005

14

Sn 122- : Stannaspherene

Cui, Li-Feng, Huang, Xin, Wang, Lei-Ming, Zubarev, Dmitry Yu., Boldyrev, Alexander I., Li, Jun, Wang, Lai-Sheng

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

15

A Photoelectron Spectroscopic and Theoretical Study of B 16− and B 162− : An All-Boron Naphthalene

Sergeeva, Alina P., Zubarev, Dmitry Yu., Zhai, Hua-Jin, Boldyrev, Alexander I., Wang, Lai-Sheng

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 623 KB

english, 2008

16

From aromaticity to self-organized criticality in graphene

Zubarev, Dmitry Yu., Frenklach, Michael, Lester Jr, William A.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.48 MB

english, 2012

17

[Science and Technology of Atomic, Molecular, Condensed Matter & Biological Systems] Nanoclusters - A Bridge across Disciplines Volume 1 || Multiple Aromaticity, Multiple Antiaromaticity, and Conflicting Aromaticity in Planar Clusters

Zubarev, Dmitry Yu.

Year:

2010

Language:

english

File:

PDF, 6.07 MB

english, 2010

18

Deciphering Chemical Bonding in Golden Cages

Zubarev, Dmitry Yu., Boldyrev, Alexander I.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 288 KB

english, 2009

19

Quantitative Characteristics of Qualitative Localized Bonding Patterns †

Zubarev, Dmitry Yu., Domin, Dominik, Lester, William A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.04 MB

english, 2010

20

Chemical Bonding in Si 52- and NaSi 5- via Photoelectron Spectroscopy and ab Initio Calculations †

Zubarev, Dmitry Yu., Boldyrev, Alexander I., Li, Xi, Cui, Li-Feng, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 399 KB

english, 2005

21

Carbon Avoids Hypercoordination in CB 6− , CB 62− , and C 2 B 5− Planar Carbon−Boron Clusters

Averkiev, Boris B., Zubarev, Dmitry Yu., Wang, Lei-Ming, Huang, Wei, Wang, Lai-Sheng, Boldyrev, Alexander I.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 382 KB

english, 2008

22

Thermal decomposition of graphene armchair oxyradicals

Edwards, David E., You, Xiaoqing, Zubarev, Dmitry Yu., Lester, William A., Frenklach, Michael

Journal:

Proceedings of the Combustion Institute

Year:

2013

Language:

english

File:

PDF, 679 KB

english, 2013

23

Interval Prediction of Molecular Properties in Parametrized Quantum Chemistry

Edwards, David E., Zubarev, Dmitry Yu., Packard, Andrew, Lester, William A., Frenklach, Michael

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 983 KB

english, 2014

24

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

Rappoport, Dmitrij, Galvin, Cooper J., Zubarev, Dmitry Yu., Aspuru-Guzik, Alán

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.09 MB

english, 2014

25

A Diffusion Monte Carlo Study of the O−H Bond Dissociation of Phenol †

Wang, Jinhua, Domin, Dominik, Austin, Brian, Zubarev, Dmitry Yu, McClean, Jarrod, Frenklach, Michael, Cui, Tian, Lester, William A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 58 KB

english, 2010

26

Stress relaxation in a ferrofluid with clustered nanoparticles

Borin, Dmitry Yu, Zubarev, Andrey Yu, Chirikov, Dmitry N, Odenbach, Stefan

Journal:

Journal of Physics Condensed Matter

Year:

2014

Language:

english

File:

PDF, 933 KB

english, 2014

27

Local Electronic Structure and Stability of Pentacene Oxyradicals †

Zubarev, Dmitry Yu., Robertson, Neil, Domin, Dominik, McClean, Jarrod, Wang, Jinhua, Lester, William A., Whitesides, Russell, You, Xiaoqing, Frenklach, Michael

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.72 MB

english, 2010

28

Theoretical Probing of Deltahedral closo -AuroBoranes B x Au x 2- ( x = 5−12)

Zubarev, Dmitry Yu., Li, Jun, Wang, Lai-Sheng, Boldyrev, Alexander I.

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 178 KB

english, 2006

29

On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters Au n BO - ( n = 1−3)

Zubarev, Dmitry Yu., Boldyrev, Alexander I., Li, Jun, Zhai, Hua-Jin, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 522 KB

english, 2007

30

Observation of Triatomic Species with Conflicting Aromaticity: AlSi 2- and AlGe 2-

Zubarev, Dmitry Yu., Boldyrev, Alexander I., Li, Xi, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 261 KB

english, 2006

31

Thermal Decomposition of Pentacene Oxyradicals

You, Xiaoqing, Zubarev, Dmitry Yu., Lester, William A., Frenklach, Michael

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

32

Pathways to Soot Oxidation: Reaction of OH with Phenanthrene Radicals

Edwards, David E., Zubarev, Dmitry Yu., Lester, William A., Frenklach, Michael

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.01 MB

english, 2014

33

Gold Apes Hydrogen. The Structure and Bonding in the Planar B 7 Au 2- and B 7 Au 2 Clusters

Zhai, Hua-Jin, Wang, Lai-Sheng, Zubarev, Dmitry Yu., Boldyrev, Alexander I.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 445 KB

english, 2006

34

Onset of diradical character in small nanosized graphene patches

Wang, Jinhua, Zubarev, Dmitry Yu., Philpott, Michael R., Vukovic, Sinisa, Lester, William A., Cui, Tian, Kawazoe, Yoshiyuki

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.05 MB

english, 2010

35

Quantum Monte Carlo investigation of the H-shift and O2-loss channels ofcis-2-butene-1-peroxy radical

Zhiping Wang,Dmitry Yu Zubarev,William A. Lester Jr.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 191 KB

english, 2014

36

On the structure and chemical bonding of Si[sub 6][sup 2−] and Si[sub 6][sup 2−] in NaSi[sub 6][sup −] upon Na[sup +] coordination

Zubarev, Dmitry Yu., Alexandrova, Anastassia N., Boldyrev, Alexander I., Cui, Li-Feng, Li, Xi, Wang, Lai-Sheng

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 932 KB

english, 2006

37

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge

Zubarev, Dmitry Yu., Austin, Brian M., Lester, William A.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 507 KB

english, 2012

38

Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis

Wagner, Alexander J., Zubarev, Dmitry Yu., Aspuru-Guzik, Alán, Blackmond, Donna G.

Journal:

ACS Central Science

Year:

2017

Language:

english

File:

PDF, 1.39 MB

english, 2017

39

Sustainability of Transient Kinetic Regimes and Origins of Death

Zubarev, Dmitry Yu., Pachón, Leonardo A.

Journal:

Scientific Reports

Year:

2016

Language:

english

File:

PDF, 861 KB

english, 2016

40

Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle

Zubarev, Dmitry Yu, Rappoport, Dmitrij, Aspuru-Guzik, Alán

Journal:

Scientific Reports

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

41

[IEEE 2019 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) - San Diego, CA, USA (2019.11.18-2019.11.21)] 2019 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) - A recommender system for antimicrobial resistance

Swaminathan, Sarath, Zubarev, Dmitry Yu., Kunitomi, Mark

Year:

2019

File:

PDF, 823 KB

2019

42

Patterns in soft and biological matters

Alexandrov, Dmitri V., Zubarev, Andrey Yu.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2020

File:

PDF, 618 KB

2020

43

In-silico study of hemodynamic effects in a coronary artery with stenosis

Starodumov, Ilya O., Blyakhman, Felix A., Sokolov, Sergey Yu., Bessonov, Ivan S., Zubarev, Andrey Yu., Alexandrov, Dmitri V.

Journal:

The European Physical Journal Special Topics

Year:

2020

File:

PDF, 1.83 MB

2020

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