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1

Frequency domain description of Kohlrausch response through a pair of Havriliak-Negami-type functions: An analysis of functional proximity

Medina, J. S., Prosmiti, R., Villarreal, P., Delgado-Barrio, G., Alemán, J. V.

Journal:

Physical Review E

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

2

Application of the Characteristic Bisection Method for locating and computing periodic orbits in molecular systems

M.N. Vrahatis, A.E. Perdiou, V.S. Kalantonis, E.A. Perdios, K. Papadakis, R. Prosmiti, S.C. Farantos

Journal:

Computer Physics Communications

Year:

2001

Language:

english

File:

PDF, 737 KB

english, 2001

3

auto_deriv: Tool for automatic differentiation of a fortran code

S. Stamatiadis, R. Prosmiti, S.C. Farantos

Journal:

Computer Physics Communications

Year:

2000

Language:

english

File:

PDF, 102 KB

english, 2000

4

Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sI Clathrate Hydrate: Structural Guest Distributions and Cage Occupation

Valdés, Álvaro, Arismendi-Arrieta, Daniel J., Prosmiti, Rita

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 6.43 MB

english, 2015

5

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He2,3ICl clusters

Valdés, Álvaro, Prosmiti, Rita, Villarreal, Pablo, Delgado-Barrio, Gerardo

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.26 MB

english, 2011

6

Structuring a Quantum Solvent around a Weakly Bound Dopant: The He−Cs 2 ( 3 Σ u ) Complex †

Prosmiti, Rita, Delgado-Barrio, Gerardo, Villarreal, Pablo, Yurtsever, Ersin, Coccia, Emanuele, Gianturco, Franco A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.44 MB

english, 2009

7

Assessing Intermolecular Interactions in Guest-Free Clathrate Hydrate Systems

León- Merino, Iván, Rodríguez-Segundo, Raúl, Arismendi-Arrieta, Daniel J, Prosmiti, Rita

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 2.52 MB

english, 2018

8

A Fully Coupled Quantum Treatment of Nanoconfined Systems: a Water Molecule inside a Fullerene C60.

Valdés, Alvaro, Carrillo-Bohorquez, Orlando, Prosmiti, Rita

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 19.73 MB

english, 2018

9

Structures and Energetics of Hn+ Clusters (n = 5—11)

Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

Year:

2003

File:

PDF, 66 KB

2003

10

A combined classical/quantum study of the photodissociation dynamics of NeBr2(B) near the Br2(B) dissociation limit

Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio, Octavio Roncero

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 273 KB

english, 2002

11

An ab initio CCSD(T) potential energy surface for the Ar–I2(X) complex

Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

12

Selective control of the photolysis reaction in the Ar–HX (X = F, Cl, Br) clusters through the initial distribution of intracluster orientations

R. Prosmiti, A. Garcı́a-Vela

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 138 KB

english, 2002

13

CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar–ICl(X) complex

Álvaro Valdés, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

14

A global potential energy surface for the H3+ molecule

Rita Prosmiti, Oleg L. Polyansky, Jonathan Tennyson

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 568 KB

english, 1997

15

Assigning the transition from normal to local vibrational mode in SO2 by periodic orbits

R. Prosmiti, S.C. Farantos, H. Guo

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 337 KB

english, 1999

16

IR laser-induced decomposition of hexamethyldisiloxane for chemical vapour deposition of nano-structured hydrido(methyl)silicone powders

Jaroslav Kupčı́k, Zdenĕk Bastl, Jan Šubrt, Josef Pola, Vassilis C Papadimitriou, Alexandros V Prosmitis, Panos Papagiannakopoulos

Journal:

Journal of Analytical and Applied Pyrolysis

Year:

2001

Language:

english

File:

PDF, 784 KB

english, 2001

17

Exact and quantum chemistry-like calculations in helium doped clusters: The He2Br2(X) example

O. Roncero, R. Pérez de Tudela, M. P. de Lara-Castells, R. Prosmiti, G. Delgado-Barrio, P. Villarreal

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 169 KB

english, 2007

18

Doped helium clusters analyzed through quantum chemistry methods

M. P. de Lara–Castells, R. Prosmiti, D. López–Durán, G. Delgado–Barrio, P. Villarreal, F. A. Gianturco, J. Jellinek

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 474 KB

english, 2007

19

Global potential energy surface for the ground electronic state of H: A DFT approach

Patricia Barragán, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 313 KB

english, 2011

20

Filtered stress autocorrelation functions of liquid water models

J. S. Medina, R. Prosmiti, P. Villarreal, G. Delgado-Barrio, J. V. Alemán, B. González, G. Winter

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 465 KB

english, 2011

21

Additive intermolecular potentials fromab initiocalculations: trends in Rg2–dihalogen van der Waals trimers

Carmen Diez-Pardos, Alvaro Valdés, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

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

Year:

2007

Language:

english

File:

PDF, 761 KB

english, 2007

22

Modeling the H5+ potential-energy surface: a first attempt

Rita Prosmiti, Alexei A. Buchachenko, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

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

Year:

2001

Language:

english

File:

PDF, 154 KB

english, 2001

23

Kinetic study for the reactions of chlorine atoms with hexamethyldisiloxane, 1,1,3,3-tetramethyldisiloxane, and 1,3-dimethyldisiloxane

Alexandros V. Prosmitis, Vassilis C. Papadimitriou, Josef Pola, Panos Papagiannakopoulos

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 91 KB

english, 2001

24

Intermolecular Ab Initio Potential and Spectroscopy of the Ground State of HeI2 Complex Revisited

García-Gutierrez, Leonor, Delgado-Tellez, Laura, Valdés, Álvaro, Prosmiti, Rita, Villarreal, Pablo, Delgado-Barrio, Gerardo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 283 KB

english, 2009

25

A DFT-based potential energy surface for the H cluster

Patricia Barragán, Rita Prosmiti

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 355 KB

english, 2012

26

HeI2 interaction potential based on an interpolation scheme

Laura Delgado-Tellez, Alvaro Valdés, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

27

Theoretical simulations of the vibrational predissociation spectra of H5+and D5+clusters

Alvaro Valdés, Patricia Barragán, Cristina Sanz-Sanz, Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

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

Year:

2012

Language:

english

File:

PDF, 687 KB

english, 2012

28

A theoretical characterization of multiple isomers of the He2I2 complex

Álvaro Valdés, Patricia Barragán, Ricardo Pérez de Tudela, Laura Delgado-Tellez, Juan S. Medina, Rita Prosmiti

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 463 KB

english, 2012

29

Molecular dynamics simulations of rigid and flexible water models: Temperature dependence of viscosity

J.S. Medina, R. Prosmiti, P. Villarreal, G. Delgado-Barrio, G. Winter, B. González, J.V. Alemán, C. Collado

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.44 MB

english, 2011

30

Structure and bonding of ArClF: Intermolecular potential surface

Rita Prosmiti, Pablo Villarreal, Gerardo Delgado-Barrio

Journal:

Israel Journal of Chemistry

Year:

2003

Language:

english

File:

PDF, 472 KB

english, 2003

31

Simulating liquid water for determining its structural and transport properties

Arismendi-Arrieta, Daniel, Medina, Juan S., Fanourgakis, George S., Prosmiti, Rita, Delgado-Barrio, Gerardo

Journal:

Applied Radiation and Isotopes

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

32

A theoretical study of He[sub 2]ICl van der Waals cluster

Valdés, Álvaro, Prosmiti, Rita, Villarreal, Pablo, Delgado-Barrio, Gerardo

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 444 KB

english, 2006

33

Determining the Bulk Viscosity of Rigid Water Models

Fanourgakis, George S., Medina, J. S., Prosmiti, R.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

34

Theoretical investigation of the He–I2(E3Πg) ion-pair state: Ab initio intermolecular potential and vibrational levels

Kalemos, Apostolos, Valdés, Álvaro, Prosmiti, Rita

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.53 MB

english, 2012

35

MULTIMODE calculations of the infrared spectra of H7+and D7+using ab initio potential energy and dipole moment surfaces

Qu, Chen, Prosmiti, Rita, Bowman, Joel M.

Journal:

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

Year:

2013

Language:

english

File:

PDF, 595 KB

english, 2013

36

First-principles simulations of vibrational states and spectra for and clusters using multiconfiguration time-dependent Hartree approach

Valdés, Álvaro, Prosmiti, Rita

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 2.27 MB

english, 2014

37

Theoretical Investigation of the Infrared Spectra of the H 5+ and D 5+ Cations

Valdés, Álvaro, Prosmiti, Rita

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.67 MB

english, 2013

38

Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters

Sánchez, Marina, Prosmiti, Rita, Delgado-Barrio, Gerardo

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 627 KB

english, 2014

39

Theoretical Investigation of the He 4 Br 2 Conformers

Valdés, Álvaro, Prosmiti, Rita, Villarreal, Pablo, Delgado-Barrio, Gerardo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.83 MB

english, 2012

40

Three-Dimensional ab Initio Potential and Ground State Dynamics of the HeI 2 Complex

Prosmiti, Rita, Valdés, Álvaro, Villarreal, Pablo, Delgado-Barrio, Gerardo

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 108 KB

english, 2004

41

Absolute Reaction Rates of Chlorine Atoms with CF 3 CH 2 OH, CHF 2 CH 2 OH, and CH 2 FCH 2 OH

Papadimitriou, V. C., Prosmitis, A. V., Lazarou, Y. G., Papagiannakopoulos, P.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 142 KB

english, 2003

42

Photodissociation Quantum Dynamics of the Ar−HF( v = 0) Cluster

Prosmiti, R., García-Vela, A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

43

Effect of the initial excitation of the intermolecular stretching mode in Ar–HBr photolysis

Prosmiti, R., López-López, S., GarcÍa-Vela *, A.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

44

An accurate, global, ab initio potential energy surface for the H +3 molecule

POLYANSKY, OLEG L., PROSMITI, RITA, KLOPPER, WIM, TENNYSON, JONATHAN

Journal:

Molecular Physics

Year:

2000

Language:

english

File:

PDF, 942 KB

english, 2000

45

Quantum Mechanical Characterization of the He 4 ICl Weakly Bound Complex

Valdés, Álvaro, Prosmiti, Rita

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.23 MB

english, 2013

46

Theoretical Calculation of Bond Dissociation Energies and Enthalpies of Formation for Halogenated Molecules

Lazarou, Yannis G., Prosmitis, Alexandros V., Papadimitriou, Vassileios C., Papagiannakopoulos, Panos

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

47

Reply to the “Comment on ‘An ab initio Study of the E 3 Π g State of the Iodine Molecule’”

Kalemos, Apostolos, Valdés, Álvaro, Prosmiti, Rita

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 133 KB

english, 2013

48

Internal Proton Transfer and H 2 Rotations in the H 5+ Cluster: A Marked Influence on Its Thermal Equilibrium State

de Tudela, Ricardo Pérez, Barragán, Patricia, Prosmiti, Rita, Villarreal, Pablo, Delgado-Barrio, Gerardo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.79 MB

english, 2011

49

Effect of the Excitation Energy on the (HI) 2 Nonadiabatic Photodissociation Dynamics

López-López, S., Prosmiti, R., García-Vela, A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

50

Thermochemical Properties for Small Halogenated Molecules Calculated by the Infinite Basis Extrapolation Method

Lazarou, Yannis G., Papadimitriou, Vassileios C., Prosmitis, Alexandros V., Papagiannakopoulos, Panos

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 155 KB

english, 2002

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