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1

About the Mulliken electronegativity in DFT

Mihai V. Putz, Nino Russo, Emilia Sicilia

Journal:

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

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

2

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 ||

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 5.37 MB

english, 2013

3

On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation

Mihai V. Putz, Nino Russo, Emilia Sicilia

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 152 KB

english, 2004

4

Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 413 KB

english, 2006

5

Electronegativity: Quantum observable

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 94 KB

english, 2009

6

[Structure and Bonding] Applications of Density Functional Theory to Chemical Reactivity Volume 149 ||

Putz, Mihai V., Mingos, D. Michael P.

Year:

2012

Language:

english

File:

PDF, 4.44 MB

english, 2012

7

Variational perturbation theory for Markov processes

Kleinert, Hagen, Pelster, Axel, Putz, Mihai V.

Journal:

Physical Review E

Year:

2002

Language:

english

File:

PDF, 107 KB

english, 2002

8

MTD-comsia modelling of HMG-CoA reductase inhibitors

Duda-Seiman, Daniel, Speranţa, Avram, Mancaş, Silvia, Careja, Valentin, Duda-Seiman, Corina, Putz, Mihai, Ciubotariu, Dan

Journal:

Journal of the Serbian Chemical Society

Year:

2011

Language:

english

File:

PDF, 344 KB

english, 2011

9

Noble gas endohedral fullerenes, Ng@C60(Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations

Frecus, Bogdan, Buta, Cristina M., Oprea, Corneliu I., Stroppa, Alessandro, Putz, Mihai V., Cimpoesu, Fanica

Journal:

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

Year:

2016

Language:

english

File:

PDF, 572 KB

english, 2016

10

Surface modification of activated carbon fabric with ozone. Part 2: Thermal analysis with TGA-FTIR and DTA

Cataldo, Franco, Putz, Mihai V., Ursini, Ornella, Angelini, Giancarlo

Journal:

Fullerenes Nanotubes and Carbon Nanostructures

Year:

2016

Language:

english

File:

PDF, 924 KB

english, 2016

11

Structural Chemistry || Add on. The Bondon: A New Theory of Electron Effective Coupling and Density Ensembles

Putz, Mihai V., Cimpoesu, Fanica, Ferbinteanu, Marilena

Year:

2018

Language:

english

File:

PDF, 2.57 MB

english, 2018

12

Editorial (Thematic Issue: Graph Theory and Molecular Topology in Organic Chemistry ~ Part 2 ~)

Journal:

Current Organic Chemistry

Year:

2015

Language:

english

File:

PDF, 48 KB

english, 2015

13

Logistic vs. W-Lambert Information in Quantum Modeling of Enzyme Kinetics

Putz, Mihai V., Putz, Ana-Maria

Journal:

International Journal of Chemoinformatics and Chemical Engineering

Year:

2011

Language:

english

File:

PDF, 2.59 MB

english, 2011

14

Topological Symmetry Transition between Toroidal and Klein Bottle Graphenic Systems

Putz, Mihai V., Ori, Ottorino

Journal:

Year:

2020

File:

PDF, 2.50 MB

2020

15

Residual-QSAR. Implications for genotoxic carcinogenesis

Journal:

Chemistry Central Journal

Year:

2011

Language:

english

File:

PDF, 496 KB

english, 2011

16

Electronic density from structure factor determination in small deformed crystals

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 228 KB

english, 2003

17

Markovian approach of the electron localization functions

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

18

On electronegativity and chemical hardness relationships with aromaticity

Laszlo Tarko, Mihai V. Putz

Journal:

Journal of Mathematical Chemistry

Year:

2010

Language:

english

File:

PDF, 135 KB

english, 2010

19

Chemical action and chemical bonding

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 836 KB

english, 2009

20

Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080

Putz, Mihai V., Lazea, Marius, Sandjo, Louis P.

Journal:

Year:

2011

Language:

english

File:

PDF, 493 KB

english, 2011

21

[Carbon Materials: Chemistry and Physics] Carbon Bonding and Structures Volume 5 || Recent Advances in Bioresponsive Nanomaterials

Year:

2011

Language:

english

File:

PDF, 445 KB

english, 2011

22

New Link between Conceptual Density Functional Theory and Electron Delocalization

Matito, Eduard, Putz, Mihai V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 692 KB

english, 2011

23

[Carbon Materials: Chemistry and Physics] Carbon Bonding and Structures Volume 5 || Structural Approach to Aromaticity and Local Aromaticity in Conjugated Polycyclic Systems

Year:

2011

Language:

english

File:

PDF, 2.18 MB

english, 2011

24

A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity

Lacrămă, Ana-Maria, Putz, Mihai V., Ostafe, Vasile

Journal:

International Journal of Molecular Sciences

Year:

2007

Language:

english

File:

PDF, 335 KB

english, 2007

25

Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity

Putz, Mihai V., Putz, Ana-Maria, Lazea, Marius, Ienciu, Luciana, Chiriac, Adrian

Journal:

International Journal of Molecular Sciences

Year:

2009

Language:

english

File:

PDF, 295 KB

english, 2009

26

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 || Redox Activation of Small Molecules at Biological Metal Centers

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 712 KB

english, 2013

27

Valence atom with bohmian quantum potential: the golden ratio approach

Journal:

Chemistry Central Journal

Year:

2012

Language:

english

File:

PDF, 674 KB

english, 2012

28

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 || Density Functional Theory and Molecular Interactions: Dispersion Interactions

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 309 KB

english, 2013

29

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 || DFT Chemical Reactivity Driven by Biological Activity: Applications for the Toxicological Fate of Chlorinated PAHs

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 1.10 MB

english, 2013

30

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 || The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 698 KB

english, 2013

31

Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments

Ori, Ottorino, Cataldo, Franco, Putz, Mihai V.

Journal:

International Journal of Molecular Sciences

Year:

2011

Language:

english

File:

PDF, 462 KB

english, 2011

32

On Heisenberg Uncertainty Relationship, Its Extension, and the Quantum Issue of Wave-Particle Duality

Journal:

International Journal of Molecular Sciences

Year:

2010

Language:

english

File:

PDF, 294 KB

english, 2010

33

Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

Putz, Mihai V., Chattaraj, Pratim K.

Journal:

International Journal of Quantum Chemistry

Year:

2013

Language:

english

File:

PDF, 520 KB

english, 2013

34

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 || Biological Activity and Toxicity: A Conceptual DFT Approach

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 965 KB

english, 2013

35

[Structure and Bonding] Applications of Density Functional Theory to Biological and Bioinorganic Chemistry Volume 150 || Recent Progress in Density Functional Methodology for Biomolecular Modeling

Putz, Mihai V., Mingos, D. Michael P.

Year:

2013

Language:

english

File:

PDF, 1.55 MB

english, 2013

36

Variational principles for mechanistic quantitative structure–activity relationship (QSAR) studies: application on uracil derivatives’ anti-HIV action

Mihai V. Putz, Nicoleta A. Dudaş

Journal:

Structural Chemistry

Year:

2013

Language:

english

File:

PDF, 3.53 MB

english, 2013

37

[Structure and Bonding] Applications of Density Functional Theory to Chemical Reactivity Volume 149 || Density Functional Theory of Bose–Einstein Condensation: Road to Chemical Bonding Quantum Condensate

Putz, Mihai V., Mingos, D. Michael P.

Year:

2012

Language:

english

File:

PDF, 550 KB

english, 2012

38

Atomic Radii Scale and Related Size Properties from Density Functional Electronegativity Formulation

Putz, Mihai V., Russo, Nino, Sicilia, Emilia

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

39

[Carbon Materials: Chemistry and Physics] Carbon Bonding and Structures Volume 5 ||

Year:

2011

Language:

english

File:

PDF, 11.64 MB

english, 2011

40

Effect of the Polysaccharide Extract from the Edible Mushroom Pleurotus ostreatus against Infectious Bursal Disease Virus

Selegean, Mircea, Putz, Mihai V., Rugea, Tatiana

Journal:

International Journal of Molecular Sciences

Year:

2009

Language:

english

File:

PDF, 361 KB

english, 2009

41

Bondonic characterization of extended nanosystems: Application to graphene’s nanoribbons

Putz, Mihai V., Ori, Ottorino

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 901 KB

english, 2012

42

Predicting bondons by Goldstone mechanism with chemical topological indices

Putz, Mihai V., Ori, Ottorino

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 445 KB

english, 2015

43

SPECTRAL VS. STATISTIC APPROACH OF STRUCTURE–ACTIVITY RELATIONSHIP. APPLICATION ON ECOTOXICITY OF ALIPHATIC AMINES

PUTZ, MIHAI V., PUTZ, ANA-MARIA, LAZEA, MARIUS, CHIRIAC, ADRIAN

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 271 KB

english, 2009

44

ON QUANTITATIVE STRUCTURE–TOXICITY RELATIONSHIPS (QSTR) USING HIGH CHEMICAL DIVERSITY MOLECULES GROUP

TARKO, LASZLO, PUTZ, MIHAI V.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 109 KB

english, 2012

45

SEMICLASSICAL ELECTRONEGATIVITY AND CHEMICAL HARDNESS

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 233 KB

english, 2007

46

Isomeric Formation of 5|8|5 Defects in Graphenic Systems

Ori, Ottorino, Putz, Mihai V.

Journal:

Fullerenes Nanotubes and Carbon Nanostructures

Year:

2014

Language:

english

File:

PDF, 768 KB

english, 2014

47

[Carbon Materials: Chemistry and Physics] Exotic Properties of Carbon Nanomatter Volume 8 ||

Putz, Mihai V., Ori, Ottorino

Year:

2015

Language:

english

File:

PDF, 13.27 MB

english, 2015

48

Introducing Catastrophe-QSAR. Application on Modeling Molecular Mechanisms of Pyridinone Derivative-Type HIV Non-Nucleoside Reverse Transcriptase Inhibitors

Putz, Mihai V., Lazea, Marius, Putz, Ana-Maria, Duda-Seiman, Corina

Journal:

International Journal of Molecular Sciences

Year:

2011

Language:

english

File:

PDF, 602 KB

english, 2011

49

[Carbon Materials: Chemistry and Physics] Exotic Properties of Carbon Nanomatter Volume 8 || Ode to the Chemical Element Carbon

Putz, Mihai V., Ori, Ottorino

Year:

2015

Language:

english

File:

PDF, 1.03 MB

english, 2015

50

[Structure and Bonding] Applications of Density Functional Theory to Chemical Reactivity Volume 149 || Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives

Putz, Mihai V., Mingos, D. Michael P.

Year:

2012

Language:

english

File:

PDF, 1.31 MB

english, 2012