Libero J. Bartolotti: search on Z-Library

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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

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

3

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

4

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

5

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

6

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

7

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

8

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

9

[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

10

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

11

Fourth order time-dependent variation perturbation theory based on the hydrodynamic analogy

Bartolotti, Libero J., Mollmann, James C.

Journal:

Molecular Physics

Year:

1979

Language:

english

File:

PDF, 351 KB

english, 1979

12

An experimental and theoretical study of the reactions Na+HCl and Na+DCl

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

Journal:

The Journal of Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.01 MB

english, 1989

13

An alternative functional to determine dynamic multipole polarizabilities

Bartolotti, Libero J., Tyrrell, James

Journal:

Molecular Physics

Year:

1978

Language:

english

File:

PDF, 879 KB

english, 1978

14

Exchange-correlation potentials for high-electron-density ions in the Be isoelectronic series

Morrison, Robert C., Bartolotti, Libero J.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 337 KB

english, 2004

15

A new gradient expansion of the exchange energy to be used in density functional calculations on atoms

Bartolotti, Libero J.

Journal:

The Journal of Chemical Physics

Year:

1982

Language:

english

File:

PDF, 478 KB

english, 1982

16

Variation-perturbation theory within a time-dependent Kohn–Sham formalism: An application to the determination of multipole polarizabilities, spectral sums, and dispersion coefficients

Bartolotti, Libero J.

Journal:

The Journal of Chemical Physics

Year:

1984

Language:

english

File:

PDF, 824 KB

english, 1984

17

Theoretical and experimental determination of the lithium and sodium superoxide bond dissociation energies [Erratum to document cited in CA110(18):161238p]

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

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 140 KB

english, 1990

18

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

19

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

20

Kinetic study of the reaction potassium + oxygen + M (M = nitrogen, helium) from 250 to 1103 K

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

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 924 KB

english, 1990

21

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

22

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

23

A computational study of acid catalyzed aerosol reactions of atmospherically relevant epoxides

Piletic, Ivan R., Edney, Edward O., Bartolotti, Libero J.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.24 MB

english, 2013

24

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

25

Increased Rigidity in Complexes Formed from Negatively Charged Lariat Ethers and Alkali Metal Cations

Echegoyen, Luis, Parra, Dennisse, Bartolotti, Libero J., Hanlon, Christopher, Gokel, George W.

Journal:

Journal of Coordination Chemistry

Year:

1988

Language:

english

File:

PDF, 306 KB

english, 1988

26

Theoretical Probe to the Mechanism of Pt-Catalyzed C–H Acylation Reaction: Possible Pathways for the Acylation Reaction of a Platinacycle

Warden, Elizabeth, Bartolotti, Libero, Huo, Shouquan, Li, Yumin

Journal:

Inorganic Chemistry

Year:

2019

File:

PDF, 1.88 MB

2019

27

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

28

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

29

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

30

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

31

Copper and Zinc Promote Interactions between Membrane-Anchored Peptides of the Metal Binding Domain of the Prion Protein †

Kenward, Angela G., Bartolotti, Libero J., Burns, Colin S.

Journal:

Year:

2007

Language:

english

File:

PDF, 583 KB

english, 2007

32

The N-terminal of annexin A1 as a secondary membrane binding site: A molecular dynamics study

Donohue, Matthew P., Bartolotti, Libero J., Li, Yumin

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2014

Language:

english

File:

PDF, 533 KB

english, 2014

33

Noncovalent Interactions Underlying Binary Mixtures of Amino Acid based Ionic Liquids: Insights from Theory.

Rao, Soniya S, Bartolotti, Libero, Gejji, Shridhar P.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.65 MB

english, 2017

34

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

35

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

36

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

37

Velocity form of the Kohn-Sham frequency-dependent polarizability equations

Bartolotti, Libero J.

Journal:

Physical Review A

Year:

1987

Language:

english

File:

PDF, 113 KB

english, 1987

38

The Affinity of Indium(III) for Nitrogen-donor Ligands in Aqueous Solution. A Study of the Complexing of Indium(III) with Polyamines by Differential Pulse Voltammetry, Density Functional Theory, and Crystallography

Harrington, James M, Oscarson, Karen A., Jones, S. Bart, Reibenspies, Joseph H., Bartolotti, Libero J., Hancock, Robert D.

Journal:

Zeitschrift für Naturforschung B

Year:

2007

Language:

english

File:

PDF, 3.69 MB

english, 2007

39

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

40

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

41

An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function

Bartolotti, Libero J., Ayers, Paul W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 501 KB

english, 2005

42

Time-dependent Kohn-Sham density-functional theory

Bartolotti, Libero J.

Journal:

Physical Review A

Year:

1982

Language:

english

File:

PDF, 87 KB

english, 1982

43

Ab initio studies of anionic clusters of water pentamer

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

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 421 KB

english, 2000

44

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

45

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

46

Exchange and exchange-correlation functionals based on the gradient correction of the electron gas

Lee, Hsing, Bartolotti, Libero J.

Journal:

Physical Review A

Year:

1991

Language:

english

File:

PDF, 117 KB

english, 1991

47

Gradient expansion of the classical Coulomb energy of an atomic charge distribution

Bartolotti, Libero J.

Journal:

The Journal of Chemical Physics

Year:

1981

Language:

english

File:

PDF, 389 KB

english, 1981

48

The quadrapolar character of the Markovnikov reaction transition state

Franzen, Stefan, Cochran, Kristin H., Weng, James, Bartolotti, Libero, Delley, Bernard

Journal:

Chemical Physics

Year:

2016

Language:

english

File:

PDF, 769 KB

english, 2016

49

Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene

Piletic, Ivan, Edney, Edward O., Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 2.20 MB

english, 2017

50

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

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