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1

Local Density Functional Theory of Atoms and Molecules

Robert G. Parr, Shridhar R. Gadre and Libero J. Bartolotti

Journal:

Proceedings of the National Academy of Sciences

Year:

1979

Language:

english

File:

PDF, 843 KB

english, 1979

2

Structures, Energetics, and Vibrational Spectra of H2O2××× (H2O)n, n = 1—6 Clusters: Ab initio Quantum Chemical Investigations.

Anant D. Kulkarni, Rajeev K. Pathak, Libero J. Bartolotti

Journal:

Year:

2005

File:

PDF, 8 KB

2005

3

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers

Milind M. Deshmukh, Libero J. Bartolotti, Shridhar R. Gadre

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 297 KB

english, 2011

4

Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach

Deshmukh, Milind M., Gadre, Shridhar R., Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 228 KB

english, 2006

5

On the geometric mean principle for electronegativity equalization

Parr, Robert G., Bartolotti, Libero J.

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 392 KB

english, 1982

6

[Part 1: Physical Sciences] || An Atomic Kinetic Energy Functional with Full Weizsacker Correction

Prabhat K. Acharya, Libero J. Bartolotti, Stephen B. Sears and Robert G. Parr

Journal:

Proceedings of the National Academy of Sciences

Year:

1980

Language:

english

File:

PDF, 531 KB

english, 1980

7

Density Functional Theory-Based Prediction of Some Aqueous-Phase Chemistry of Superheavy Element 111. Roentgenium(I) Is the ‘Softest' Metal Ion

Hancock, Robert D., Bartolotti, Libero J., Kaltsoyannis, Nikolas

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 85 KB

english, 2006

8

Probing Molecular Interactions in Functionalized Asymmetric Quaternary Ammonium Based Dicationic Ionic Liquids

Verma, Prakash L., Bartolotti, Libero J., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 3.01 MB

english, 2016

9

Glycoconjugated Site-Selective DNA-Methylating Agent Targeting Glucose Transporters on Glioma Cells

Buchanan, Mairin K., Needham, Chase N., Neill, Nina E., White, Maria C., Kelly, Charles B., Mastro-Kishton, Kelly, Chauvigne-Hines, Lacie M., Goodwin, Tyler J., McIver, Andrew L., Bartolotti, Libero J

Journal:

Year:

2017

Language:

english

File:

PDF, 1.22 MB

english, 2017

10

Encaged molecules in external electric fields: A molecular “tug-of-war”

Gurav, Nalini D., Gejji, Shridhar P., Bartolotti, Libero J., Pathak, Rajeev K.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 8.07 MB

english, 2016

11

Long range nonbonded attractive constants for some charged atoms

Libero J. Bartolotti, Lee G. Pedersen, Paul S. Charifson

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 381 KB

english, 1991

12

Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations

Xiannong Chen, Libero Bartolotti, Khalid Ishaq, Alexander Tropsha

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 868 KB

english, 1994

13

Calculations of long-range dispersion terms: An application of the hydrodynamic model

Libero J. Bartolotti, James Tyrrell

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 305 KB

english, 1976

14

Structural, molecular mechanics, and DFT study of cadmium(II) in its crown ether complexes with axially coordinated ligands, and of the binding of thiocyanate to cadmium(II)

James M. Harrington, S. Bart Jones, Donald J. VanDerveer, Libero J. Bartolotti, Robert D. Hancock

Journal:

Inorganica Chimica Acta

Year:

2009

Language:

english

File:

PDF, 581 KB

english, 2009

15

Computational screening and design of S100B ligand to block S100B–p53 interaction

John L. Whitlow, Jayson F. Varughese, Zhigang Zhou, Libero J. Bartolotti, Yumin Li

Journal:

Journal of Molecular Graphics and Modelling

Year:

2009

Language:

english

File:

PDF, 1.26 MB

english, 2009

16

Methyl hydrogen peroxide dimer: A structural study

Anant D. Kulkarni, Dhurba Rai, Libero J. Bartolotti, Rajeev K. Pathak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 366 KB

english, 2007

17

Molecular dynamics of d(CGCGAATTCGCG)2 complexed with netropsin and its minor groove methylating analog, Me-lex, using explicit and implicit water models

Charles Brian Kelly, Heather Hill, Libero Bartolotti, Sridhar Varadarajan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 558 KB

english, 2009

18

Ab initio investigations on neutral hydrogen peroxide clusters: (H2O2)n (n=2–4)

Sudhir A. Kulkarni, Libero J. Bartolotti, Rajeev K. Pathak

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 246 KB

english, 2003

19

Perturbative perspectives on the chemical reaction prediction problem

Paul W. Ayers, James S. M. Anderson, Libero J. Bartolotti

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 418 KB

english, 2005

20

Third-harmonic generation and intensity-dependent refractive index of atomic hydrogen

James C. Mollmann, Libero J. Bartolotti

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 356 KB

english, 1980

21

Thomas–Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: A possible link to local density functional theory

Libero J. Bartolotti, Robert G. Parr, Yoram Tal

Journal:

International Journal of Quantum Chemistry

Year:

1988

Language:

english

File:

PDF, 278 KB

english, 1988

22

Quadrupole and octupole Cauchy moments of the atoms through argon

Libero J. Bartolotti, Luisa Ortiz, Qingshan Xie

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 565 KB

english, 1994

23

Dipole Cauchy moments of the atoms H through Ar

Libero J. Bartolotti, Qingshan Xie

Journal:

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

Year:

1990

Language:

english

File:

PDF, 685 KB

english, 1990

24

Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O)2 complex: many body analysis of clusters and molecular electrostatic potential investigations

Anant D. Kulkarni, Dhurba Rai, Shridhar P. Gejji, Libero J. Bartolotti, Rajeev K. Pathak

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

25

Polarizability as a local functional of the electron density

Libero J. Bartolotti

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 384 KB

english, 1994

26

A DFT analysis of the effect of chelate ring size on metal ion selectivity in complexes of polyamine ligands

Hancock, Robert D., Bartolotti, Libero J.

Journal:

Year:

2013

Language:

english

File:

PDF, 944 KB

english, 2013

27

Theoretical and experimental determination of the lithium and sodium superoxide bond dissociation energies

Plane, John M. C., Rajasekhar, B., Bartolotti, Libero

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 673 KB

english, 1989

28

Electronegativities, electron affinities, ionization potentials, and hardnesses of the elements within spin polarized density functional theory

Robles, Juvencio, Bartolotti, Libero J.

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 520 KB

english, 1984

29

Electrostatic Insights into the Molecular Hydration Process: A Case Study of Crown Ethers †

Pingale, Subhash S., Gadre, Shridhar R., Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 96 KB

english, 1998

30

Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9–20]: Density functional approach

Rai, Dhurba, Kulkarni, Anant D., Gejji, Shridhar P., Bartolotti, Libero J., Pathak, Rajeev K.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.78 MB

english, 2013

31

The application of DOSY NMR and molecular dynamics simulations to explore the mechanism(s) of micelle binding of antimicrobial peptides containing unnatural amino acids

Clark, Tiffany D., Bartolotti, Libero, Hicks, Rickey P.

Journal:

Year:

2013

Language:

english

File:

PDF, 677 KB

english, 2013

32

Highly Luminescent Tetradentate Bis-Cyclometalated Platinum Complexes: Design, Synthesis, Structure, Photophysics, and Electroluminescence Application ⊥

Vezzu, Dileep A. K., Deaton, Joseph C., Jones, James S., Bartolotti, Libero, Harris, Caleb F., Marchetti, Alfred P., Kondakova, Marina, Pike, Robert D., Huo, Shouquan

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 1.13 MB

english, 2010

33

Some remarks on the density functional theory of few-electron systems

Parr, Robert G., Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry

Year:

1983

Language:

english

File:

PDF, 690 KB

english, 1983

34

A Study of the Mechanism of the Reaction between Ozone and the Chlorine Atom Using Density Functional Theory

Tyrrell, James, Kar, Tapas, Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 84 KB

english, 2001

35

The hydrodynamic formulation of time-dependent Kohn-Sham orbital density functional theory

Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry

Year:

1986

Language:

english

File:

PDF, 783 KB

english, 1986

36

Synthesis, Structure, Photophysics, and a DFT Study of Phosphorescent C*N ∧ N- and C ∧ N ∧ N-Coordinated Platinum Complexes

Harris, Caleb F., Vezzu, Dileep A. K., Bartolotti, Libero, Boyle, Paul D., Huo, Shouquan

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.99 MB

english, 2013

37

Structures, Energetics, and Vibrational Spectra of H 2 O 2 ···(H 2 O) n , n = 1−6 Clusters: Ab Initio Quantum Chemical Investigations

Kulkarni, Anant D., Pathak, Rajeev K., Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

38

Time-dependent Kohn-Sham density-functional theory

Bartolotti, Libero J.

Journal:

Physical Review A

Year:

1982

Language:

english

File:

PDF, 87 KB

english, 1982

39

Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

Kulkarni, Anant D., Rai, Dhurba, Bartolotti, Libero J., Pathak, Rajeev K.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.70 MB

english, 2009

40

The concept of pressure in density functional theory

Bartolotti, Libero J., Parr, Robert G.

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 419 KB

english, 1980

41

A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution

Hancock, Robert D., Bartolotti, Libero J.

Journal:

Inorganica Chimica Acta

Year:

2013

Language:

english

File:

PDF, 680 KB

english, 2013

42

Electronegativities of the elements from simple .CHI..alpha. theory

Bartolotti, Libero J., Gadre, Shridhar R., Parr, Robert G.

Journal:

Journal of the American Chemical Society

Year:

1980

Language:

english

File:

PDF, 466 KB

english, 1980

43

Water clusters (H2O)n [n=9–20] in external electric fields: Exotic OH stretching frequencies near breakdown

Bartolotti, Libero J., Rai, Dhurba, Kulkarni, Anant D., Gejji, Shridhar P., Pathak, Rajeev K.

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.46 MB

english, 2014

44

Electrostatic Potential as a Harbinger of Cation Coordination: CF 3 SO 3- Ion as a Model Example

Gejji, Shridhar P., Suresh, C. H., Bartolotti, Libero J., Gadre, Shridhar R.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 191 KB

english, 1997

45

Density Functional Theory-Based Prediction of the Formation Constants of Complexes of Ammonia in Aqueous Solution: Indications of the Role of Relativistic Effects in the Solution Chemistry of Gold(I)

Hancock, Robert D., Bartolotti, Libero J.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 118 KB

english, 2005

46

Highly Luminescent Tridentate N ∧ C*N Platinum(II) Complexes Featured in Fused Five–Six-Membered Metallacycle and Diminishing Concentration Quenching

Vezzu, Dileep A. K., Ravindranathan, Deepak, Garner, Alexander W., Bartolotti, Libero, Smith, Meredith E., Boyle, Paul D., Huo, Shouquan

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.51 MB

english, 2011

47

Interaction of Peroxyformic Acid with Water Molecules: A First-Principles Study

Kulkarni, Anant D., Rai, Dhurba, Bartolotti, Libero J., Pathak, Rajeev K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 387 KB

english, 2006

48

On the relative energies of ab initio structures of N-methylformamide anions and their lithium derivatives. An estimate of the magnitude of chelate stabilization

Bartolotti, Libero J., Gawley, Robert E.

Journal:

Journal of Organic Chemistry

Year:

1989

Language:

english

File:

PDF, 1.56 MB

english, 1989

49

Intramolecular Hydrogen Bonding and Cooperative Interactions in Carbohydrates via the Molecular Tailoring Approach

Deshmukh, Milind M., Bartolotti, Libero J., Gadre, Shridhar R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 339 KB

english, 2008

50

Chiral dipole-stabilized anions: experiment and theory in nonbenzylic systems. 100 Percent stereoselective deprotonation and two-electron versus single-electron transfer in the chemistry of lithium and copper piperidinooxazolines

Gawley, Robert E., Hart, Georgina C., Bartolotti, Libero J.

Journal:

Journal of Organic Chemistry

Year:

1989

Language:

english

File:

PDF, 870 KB

english, 1989

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