Corongiu, Giorgina: search on Z-Library

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1

Selected topics in ab initio computational chemistry in both very small and very large chemical systems

Clementi, Enrico., Corongiu, Giorgina., Bahattacharya, Deleep., Feuston, Bradley., Frye, Daniel., Preiskorn, Alexandra., Rizzo, Antonio., Xue, Weige.

Journal:

Chemical Reviews

Year:

1991

Language:

english

File:

PDF, 3.62 MB

english, 1991

2

Theoretical modeling of sodium chloride and related systems. I. The interaction energies

Aatto Laaksonen, Giorgina Corongiu, Enrico Clementi

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 460 KB

english, 1984

3

From Hartree–Fock and Heitler–London to chemical orbitals

Giorgina Corongiu, Enrico Clementi

Journal:

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

Year:

2009

Language:

english

File:

PDF, 758 KB

english, 2009

4

Raman and infrared spectra of hexagonal ice between 0 and 400 cm -1

Sciortino, Francesco, Corongiu, Giorgina

Journal:

Molecular Physics

Year:

1993

Language:

english

File:

PDF, 614 KB

english, 1993

5

Solvent effects in density functional calculations of uracil and cytosine tautomerism

Luca Paglieri, Giorgina Corongiu, Darío A. Estrin

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 704 KB

english, 1995

6

Energy and density analysis of the H[sub 2] molecule from the united atom to dissociation: The [sup 3]Σ[sub g][sup +] and [sup 3]Σ[sub u][sup +] states

Corongiu, Giorgina, Clementi, Enrico

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 2.41 MB

english, 2009

7

A theoretical study on the water structure for nucleic acids bases and base pairs in solution at T=300 K

Clementi, Enrico, Corongiu, Giorgina

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 1.32 MB

english, 1980

8

Energy and Density Analyses of the 1 Σ u+ States in the H 2 Molecule from the United Atom to Dissociation †

Corongiu, Giorgina, Clementi, Enrico

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 869 KB

english, 2009

9

Hartree−Fock−Heitler−London Method. 2. First and Second Row Diatomic Hydrides †

Corongiu, Giorgina

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 377 KB

english, 2006

10

Note on the atomic correlation energy

Enrico Clementi, Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 391 KB

english, 1997

11

Molecular dynamics simulation for liquid water using a polarizable and flexible potential

Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 1.19 MB

english, 1992

12

Nonorthogonal orbitals; the Hartree–Fock–Heitler–London method and preliminary applications

Enrico Clementi, Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 2.41 MB

english, 2012

13

A Density Functional Study of Tautomerism of Uracil and Cytosine

Estrin, Dario A., Paglieri, Luca, Corongiu, Giorgina

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 951 KB

english, 1994

14

Vibrationally Inelastic Collision Between Li 2 (ν = 0) and Li: Direct and Postponed Elongation Mechanisms

Corongiu, Giorgina, Mella, Massimo

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.49 MB

english, 2015

15

Charge transfer in nucleic acids

Enrico Clement, Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

1982

Language:

english

File:

PDF, 501 KB

english, 1982

16

Multiple Bonds and Excited States from the Hartree−Fock−Heitler−London Method

Corongiu, Giorgina

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 264 KB

english, 2007

17

Molecular dynamics simulation in vacuo and in solution of cyclolinopeptide A: A conformational study

Michele Saviano, Misako Aida, Giorgina Corongiu

Journal:

Year:

1991

Language:

english

File:

PDF, 608 KB

english, 1991

18

Simulations of the solvent structure for macromolecules. I. Solvation of B-DNA double helix at T = 300 K

Giorgina Corongiu, Enrico Clementi

Journal:

Year:

1981

Language:

english

File:

PDF, 1.54 MB

english, 1981

19

SIMULATIONS OF THE SOLVENT STRUCTURE FOR MACROMOLECULES: SOLVATION MODEL FOR B-DNA AND Na+-B-DNA DOUBLE HELIX AT 300°K

Enrico Clementi, Giorgina Corongiu

Journal:

Annals of the New York Academy of Sciences

Year:

1981

Language:

english

File:

PDF, 1.23 MB

english, 1981

20

ab-initio computations in biomolecules: electronic charge variations due to the solvent field

Enrico Clementi, Giorgina Corongiu

Journal:

Inorganica Chimica Acta

Year:

1980

Language:

english

File:

PDF, 106 KB

english, 1980

21

Ab initio force field for simulations of proteins and nucleic acids

Misako Aida, Giorgina Corongiu, Enrico Clementi

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 1.17 MB

english, 1992

22

Theoretical and Experimental Study of Medium Effects on the Structure and Spectroscopy of the [Fe(CN) 5 NO] 2- Ion

Estrin, Darío A., Baraldo, Luis M., Slep, Leonardo D., Barja, Beatriz C., Olabe, José A., Paglieri, Luca, Corongiu, Giorgina

Journal:

Inorganic Chemistry

Year:

1996

Language:

english

File:

PDF, 193 KB

english, 1996

23

Erratum: Liquid water with an ab initio potential: X‐ray and neutron scattering from 238 to 368 K [J. Chem. Phys. 97 , 2030 (1992)]

Corongiu, Giorgina, Clementi, Enrico

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 271 KB

english, 1992

24

[AIP COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 - ()] AIP Conference Proceedings - The Hartree-Fock-Heitler-London Method with Applications to First and Second Row Diatomic Hydrides and Homopolar Molecules

Corongiu, Giorgina, Clementi, Enrico, Simos, Theodore E., Maroulis, George

Year:

2007

Language:

english

File:

PDF, 792 KB

english, 2007

25

Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections

Enrico Clementi, Giorgina Corongiu

Journal:

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

Year:

2007

Language:

english

File:

PDF, 938 KB

english, 2007

26

The Hartree−Fock−Heitler−London Method, III: Correlated Diatomic Hydrides

Corongiu, Giorgina

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 690 KB

english, 2007

27

Techniques for the compression of sequences of integer numbers and real numbers with fixed absolute precision

Omar G. Stradella, Giorgina Corongiu, Enrico Clementi

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 657 KB

english, 1993

28

Liquid water: density of states spectra of solvated water molecules with specific coordination

Giorgina Corongiu, Enrico Clementi

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 507 KB

english, 1993

29

Time scales and other problems in linking simulations of simple chemical systems to more complex ones

Enrico Clementi, Giorgina Corongiu, Dario Estrin, Eduardo Hollauer, Omar G. Stradella

Journal:

International Journal of Quantum Chemistry

Year:

1993

Language:

english

File:

PDF, 2.09 MB

english, 1993

30

Simulations of the solvent structure for macromolecules. III. Determination of the Na+ counter ion structure

Enrico Clementi, Giorgina Corongiu

Journal:

Year:

1982

Language:

english

File:

PDF, 762 KB

english, 1982

31

Early parallelism with a loosely coupled array of processors: The ICAP experiment

Enrico Clementi, Giorgina Corongiu

Journal:

Parallel Computing

Year:

1999

Language:

english

File:

PDF, 232 KB

english, 1999

32

Hydration of agarose double helix: A monte carlo simulation

Giorgina Corongiu, Sandro L. Fornili, Enrico Clementi

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 721 KB

english, 1983

33

Liquid and solid phases of water: an extensive molecular dynamics simulation with an ab initio polarizable potential

Enrico Clementi, Giorgina Corongiu, Francesco Sciortino

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 820 KB

english, 1993

34

From atomic and molecular orbitals to chemical orbitals

Enrico Clementi, Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 292 KB

english, 2008

35

Unexpected properties of non-autoionizing doubly excited states of the H 2 molecule

Corongiu, Giorgina

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

36

Gas-phase geometries and energies of bis(2,2′-bipyridine) interacting either with Cu(I) or Ag(I): Computational study

Giorgina Corongiu, Paola Nava

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 167 KB

english, 2003

37

Structure of aggregates of water and Li+, Na+, or K+counterions with nucleic acid in solution

Enrico Clementi, Giorgina Corongiu

Journal:

Journal of Biological Physics

Year:

1983

Language:

english

File:

PDF, 2.04 MB

english, 1983

38

Simulations of the solvent structure for macromolecules. II. Structure of water solvating Na+-B-DNA at 300 K and a model for conformational transitions induced by solvent variations

Giorgina Corongiu, Enrico Clementi

Journal:

Year:

1981

Language:

english

File:

PDF, 3.03 MB

english, 1981

39

Molecular correlation energy with the HF–CC method

Enrico Clementi, Giorgina Corongiu

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 263 KB

english, 1998

40

Structure and dynamics in hexagonal ice: A molecular dynamics simulation with an ab initio polarizable and flexible potential

Sciortino, Francesco, Corongiu, Giorgina

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 797 KB

english, 1993

41

HF–HL method: Combination of Hartree–Fock and Heitler–London approximations

Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

42

Energy and density analyses of the H[sub 2] molecule from the united atom to dissociation: The [sup 1]∑[sub g][sup +] states

Corongiu, Giorgina, Clementi, Enrico

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.97 MB

english, 2009

43

Density distributions in the water shell of myoglobin

Marius Schmidt, Fritz Parak, Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 500 KB

english, 1996

44

Energy and density analysis on the H2 molecule from the united atom to dissociation: The Σ, Π, Δ, ϕ, and Γ manifolds

Giorgina Corongiu, Enrico Clementi

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 4.91 MB

english, 2011

45

Solvated water molecules and hydrogen-bridged networks in liquid water

Corongiu, Giorgina, Clementi, Enrico

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 932 KB

english, 1993

46

Liquid water with an ab initio potential: X-ray and neutron scattering from 238 to 368 K

Corongiu, Giorgina, Clementi, Enrico

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 960 KB

english, 1992

47

Comments on computational chemistry: From diatomic molecules to large biochemical systems

Enrico Clementi, Giorgina Corongiu

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 552 KB

english, 2005

48

Molecular dynamics simulations with a flexible and polarizable potential: Density of states for liquid water at different temperatures

Corongiu, Giorgina, Clementi, Enrico

Journal:

The Journal of Chemical Physics

Year:

1993

Language:

english

File:

PDF, 812 KB

english, 1993

49

[AIP THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY—2008 - Shanghai (China) (23–27 September 2008)] AIP Conference Proceedings - The Hartree-Fock-Heitler-London and the Chemical Orbital Methods: Theory and Computational Verification.

Corongiu, Giorgina, Clementi, Enrico, Wei, Dong-Qing, Wang, Xi-Jun

Year:

2009

File:

PDF, 4.33 MB

2009

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