-
M.J. MONTES DE OCA-ESTÉVEZ, Á. VALDÉS, D. KONER, T. GONZÁLEZ-LEZANA, and R. PROSMITI.
" Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects ",
Chem. Phys. Lett. , Volume 855 , pp. xx (2024).
-
M.J. MONTES DE OCA-ESTÉVEZ and R. PROSMITI.
" Microsolvation of a proton by Ar atoms: structures and energetics of
ArnH+ clusters)
",
Molecules , Volume 29 , pp. xxxx (2024).
-
Á. VALDÉS, and R. PROSMITI.
" CO2 inside sI clathrate-like cages:automated construction of neural network machine learned guest-host potential and quantum spectra computations
",
J. Chem. Phys. , Volume 160 , pp. 184304 (2024).
-
R. PROSMITI and T. GONZÁLEZ-LEZANA.
" Computational modeling: up-to-date approaches and cutting-edge applications from clusters, nanostructures to bulk systems
",
ChemPhysChem , Volume 25 , pp. xxxx (2024).
-
M.J. MONTES DE OCA-ESTÉVEZ and R. PROSMITI.
" Automated learning data-driven potential models for spectroscopic characterization of astrophysical interest noble gas-containing NgH2+ molecules)
",
AIChem , Volume 2 , pp. 100059 (2024).
-
M.J. MONTES DE OCA-ESTÉVEZ, Á. VALDÉS, and R. PROSMITI.
" A kernel-based machine learning potential and quantm vibrational state analysis of the cationic Ar hydride (Ar2H+)
",
Phys. Chem. Chem. Phys. , Volume 26 , pp. 7060-7071 (2024).
-
R. YANES-RODRÍGUEZ and R. PROSMITI.
" Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?
",
Phys. Chem. Chem. Phys., Volume 26 , pp. 2519-2528 (2024).
-
R. YANES-RODRÍGUEZ and R. PROSMITI.
" Confining He Atoms in Diverse Ice-phases: Examining the Stability of
He Hydrate Crystals Through DFT Approaches
",
Molecules , Volume 28 , pp. 7893 (2023).
-
O. CARRILLO-BOHORQUEZ, Á. VALDÉS, and R. PROSMITI.
" Computational energy spectra of the H2O@C70 endofullerene ",
ChemPhysChem , Volume 24 , pp. e202300570 (2023).
-
M.J. MONTES DE OCA-ESTÉVEZ, B. DARNA-SEQUEIROS, B. CARCÍA-RUIZ, R. PROSMITI, T. GONZÁLEZ-LEZANA, and D. KONER.
" Ar + ArH+ reactive collisions of astrophysical
interest: The case of 36Ar ",
ChemPhysChem , Volume 24 , pp. e202300450 (2023).
-
M.J. MONTES DE OCA-ESTÉVEZ and R. PROSMITI.
" Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data ",
J. Mol. Graph. Model. , Volume 124 , pp. 108562 (2023).
-
R. YANES-RODRÍGUEZ, R. RODRÍGUEZ-SEGUNDO, P. VILLARREAL and R. PROSMITI.
" Computational
molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li2+ case
",
Eur. J. Phys. D, Volume 77 , pp. 116-1-10 (2023).
-
R. YANES-RODRÍGUEZ and R. PROSMITI.
" Computational investigations of stable multiple cage occupancy He clathrate-like hydrostructures
",
Phys. Chem. Chem. Phys., Volume 25 , pp. 16844--16855 (2023).
-
Á. VALDÉS, A. CABRERA-RAMÍREZ, and R. PROSMITI.
" Confining CO2 inside sI clathrate-hydrates: the impact of the CO2-water interaction on quantized dynamics
",
J. Comput. Chem. , Volume 44 , pp. 1587-1598 (2023).
-
A. CABRERA-RAMÍREZ, and R. PROSMITI.
" Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest-Lattice Energies, Crystal Structure, and Pressure Dependencies
",
J. Phys. Chem. C, Volume 126 , pp. 14832-14842 (2022).
-
R. RODRÍGUEZ-SEGUNDO, A. GIJÓN-GIJÓN, and R. PROSMITI.
" Quantum molecular simulations of micro-hydrated halogen anions
",
Phys. Chem. Chem. Phys. , Volume 24 , pp. 14964--14974 (2022).
-
R. YANES-RODRÍGUEZ, A. CABRERA-RAMÍREZ, and R. PROSMITI.
" Delving into guest-free and He-filled sI and sII clathrate hydrates: a first-principles computational study
",
Phys. Chem. Chem. Phys., Volume 24 , pp. 13119--13129 (2022).
-
R. RODRÍGUEZ-SEGUNDO, D.J. ARISMENDI-ARRIETA, and R. PROSMITI.
" A Benchmark Protocol for DFT approaches and Data-Driven Models for
Halide-Water Clusters",
Molecules , Volume 27 , pp. 1654-1-16 (2022).
-
O. CARRILLO-BOHORQUEZ, Á. VALDÉS, and R. PROSMITI.
" Unraveling the origin of symmetry breaking in H2O@C60 endofullerene through quantum computations",
ChemPhysChem , Volume 23 , pp. e202200034-1-9 (2022).
-
R. YANES-RODRÍGUEZ and R. PROSMITI.
" Assessment of DFT Approaches in Noble Gas Clathrate-like Clusters: Stability and Thermodynamics
",
Phys. Chem. Chem. Phys., Volume 24 , pp. 1475--1485 (2022).
-
O. CARRILLO-BOHORQUEZ, Á. VALDÉS, and R. PROSMITI.
" Encapsulation of water molecule inside C60 fullerene: the impact of confinement on quantum features ",
J. Chem. Theory Comput. , Volume 17 , pp. 5839-5848 (2021).
-
M.J. MONTES DE OCA-ESTÉVEZ and R. PROSMITI.
" Computational characterization of astrophysical species: the case of noble-gas hydride cations ",
Front. Chem. , Volume 9 , pp. 187 (2021).
-
N. ALHARZALI, R. RODRÍGUEZ-SEGUNDO and R. PROSMITI.
" Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters ",
Phys. Chem. Chem. Phys., Volume 23 , pp. 7849-7859 (2021).
-
A. CABRERA-RAMÍREZ, D.J. ARISMENDI-ARRIETA, Á. VALDÉS and R. PROSMITI.
" Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches
",
ChemPhysChem, Volume 22 , pp. 359--369 (2021).
-
A. CABRERA-RAMÍREZ, R. YANES-RODRÍGUEZ and R. PROSMITI.
" Computational density-functional approaches on finite-size and guest-lattice effects in CO2@sII clathrate hydrate
",
J. Chem. Phys., Volume 154 , pp. 044301-1-11 (2021).
-
A. CABRERA-RAMÍREZ, D.J. ARISMENDI-ARRIETA, Á. VALDÉS and R. PROSMITI.
" Structural stability of the CO2@sI hydrate: a bottom-up quantum chemistry approach on the guest-cage and inter-cage interactions
",
ChemPhysChem, Volume 21 , pp. 2618--2628 (2020).
-
R. YANES-RODRÍGEZ, D.J. ARISMENDI-ARRIETA, and R. PROSMITI.
" He inclusion in ice-like and clathrate-like frameworks: a benchmark quantum chemistry study of guest-host interactions
",
J. Chem. Inf. Model., Volume 60 , pp. 3043--3056 (2020).
-
N. ALHARZALI, H. BERRICHE, P. VILLARREAL, and R. PROSMITI.
" Modelling interactions of alkali-cation dimers in He clusters ",
J. Phys.: Conf. Ser. , Volume 1412 , pp. 202033 (2020).
-
A. VÍTEK, D.J. ARISMENDI-ARRIETA, M. SARMONOVA, R. KALUS, and R. PROSMITI.
" Finite Systems Under Pressure: Assessing Volume Definition Models from Parallel-Tempering Monte-Carlo Simulations
", J. Phys. Chem. A , Volume 124, pp. 4036-4047 (2020).
-
N. ALHARZALI, H. BERRICHE, P. VILLARREAL, and R. PROSMITI.
" Theoretical Study of Cationic Alkali Dimers Interacting with He: Li2 and Na2 van der Waals Complexes ",
J. Phys. Chem. A , Volume 123 , pp. 7814-7821 (2019).
-
R. RODRÍGUEZ-SEGUNDO, D.J. ARISMENDI-ARRIETA, and R. PROSMITI
" A Bottom-Up Approach for Ion-Water Interactions: from Clusters to Bulk
",
in The State-of-The-Art-Reviews on Energetic Ion-Atom and Ion-Molecule Collisions, World Scientific Publishing, Singapore, Volume 2, ch. 8, pp. 205-226 ISBN:978-981-121-160-7 (2019).
-
Á. VALDÉS, and R. PROSMITI.
" Quantum effects on the stability of the He5I2 van der Waals conformers ",
J. Comp. Chem. , Volume 40 , pp. 2200-2206 (2019).
-
Á. VALDÉS, and R. PROSMITI.
" The smallest proton-bound dimer H5+: theoretical progress ",
Roy. Trans. A , Volume 377 , pp. 20180396-1-15
(2019).
-
Á. VALDÉS, O. CARRILLO-BOHORQUEZ and R. PROSMITI.
" A Fully Coupled Quantum Treatment of Nanoconfined Systems: a Water Molecule inside a Fullerene C60 ",
J. Chem. Theory Comput. , Volume 14 , pp. 6521-6531 (2018).
-
D.J. ARISMENDI-ARRIETA, Á. VALDÉS, and R. PROSMITI.
" A Systematic Protocol for Benchmarking Guest-Host Interactions by First-Principles Computations: Capturing CO2 in Clathrate Hydrates
",
Chem. Eur. J., Volume 24 , pp. 9353-9363 (2018).
-
I. LEÓN-MERINO, R. RODRÍGUEZ-SEGUNDO, D.J. ARISMENDI-ARRIETA, and R. PROSMITI.
" Assessing Intermolecular Interactions in Guest-Free Clathrate Hydrate Systems
",
J. Phys. Chem. A, Volume 122 , pp. 1479-1487 (2018).
-
J.S. MEDINA, D.J. ARISMENDI-ARRIETA, J.V. ALEMÁN, and R. PROSMITI.
" Developing time to frequency-domain descriptors for relaxation processes: Local trends
",
J. Mol. Liq., Volume 243, pp. 62-70 (2017).
-
O. CARRILLO-BOHORQUEZ, Á. VALDÉS, and R. PROSMITI.
" Temperature effects on the isomer's stability of van der Waals clusters
",
J. Phys: Conf. Ser. , Volume 875, pp. 042011 (2017).
-
D.J. ARISMENDI-ARRIETA, Á. VALDÉS, R. PROSMITI.
"Density-functional approximations on CO2@sI clathrate hydrate interactions
",
J. Phys: Conf. Ser. , Volume 875, pp. 112015 (2017).
-
R. RODRÍQUEZ-SEGUNDO, D.J. ARISMENDI-ARRIETA, and R. PROSMITI.
"Development of transferable water-halide potentials
",
J. Phys: Conf. Ser. , Volume 875, pp. 102023 (2017).
-
M. BLANCO DE PAZ, D.J. ARISMENDI-ARRIETA, and R. PROSMITI.
"Benchmarking the performance of density-functional-based approaches on intermolecular interactions of Helium-water complexes
",
J. Phys: Conf. Ser. , Volume 875, pp. 102026 (2017).
-
Á. VALDÉS, and R. PROSMITI.
" Preferential stabilization of HeI2 van der Waals isomers: the effect of energetics and temperature
",
RSC Adv., Volume 7, pp. 19273-19279 (2017).
-
R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO, and A.V. SOLOV'YOV
" Atomic Cluster Collisions: ISACC 2015
",
Eur. J. Phys. D, Volume 71, pp. 36-1-4 (2017).
-
O. CARRILLO-BOHORQUEZ, A. VALDES, and R. PROSMITI.
" Temperature Dependence of HeBr2 Isomeres' Stability Through Rovibrational MCTDH Calculations
",
J. Phys. Chem. A, Volume 120, pp. 9458-9464 (2016).
-
D.J. ARISMENDI-ARRIETA, A. VÍTEK, and R. PROSMITI
" High Pressure Structural Transitions in Kr Clathrate-Like Clusters
",
J. Phys. Chem. C , Volume 120, pp. 26093-26102 (2016).
-
A. VALDES, and R. PROSMITI.
" Quantum vibrational dynamics of the Ar2ICl cluster
",
Eur. J. Phys. D, Volume 70, pp. 51-1-6 (2016).
-
D.J. ARISMENDI-ARRIETA, M. RIERA, P. BAJAJ, R. PROSMITI, and F. PAESANI
" The i-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. I. Halide-Water Potential Energy Functions
",
J. Phys. Chem. B , Volume 120, pp. 1822-1832 (2016).
-
A. VALDES, and R. PROSMITI.
" Vibrational Calculations of Higher-Order Weakly Bound Complexes: the He3,4I2 Cases
",
J. Phys. Chem. A, Volume 119, pp. 12736-12741 (2015).
-
P. VILLARREAL, R. RODRÍGUEZ-CANTANO, T. GONZÁLEZ-LEZANA, R. PROSMITI, G. DELGADO-BARRIO, and F.A. GIANTURCO
"Quantum features of anionic species He*- and He2*- in
small HeN clusters
",
J. Phys. Chem. A , Volume 119, pp. 11574-11582 (2015).
-
C. QU, R. PROSMITI, and J.M. BOWMAN
"MULTIMODE calculations of the infrared spectra of H7+ and D7+ using ab initio potential energy and dipole moment surfaces
",
in Highlights in Theoretical Chemistry , Springer Berlin Heidelberg, Volume 10, pp. 141-147 ISBN:978-3-662-47050-3 (2015).
-
P. VILLARREAL, R. RODRÍGUEZ-CANTANO, T. GONZÁLEZ-LEZANA, R. PROSMITI, G. DELGADO-BARRIO, and F.A. GIANTURCO
"Variational and Path Integral Monte Carlo calculations on Helium Clusters Doped with Metastable Anions He*- and He2*-
",
J. Phys.: Conf. Ser. , Volume 635, pp. 072009 (2015).
-
R. PROSMITI, A. VALDES, and D.J. ARISMENDI-ARRIETA
"Confining CO2inside the nanocavities of the sI clathrate: a quantum dynamics study
",
J. Phys.: Conf. Ser. , Volume 635, pp. 032010 (2015).
-
D.J. ARISMENDI-ARRIETA, R. PROSMITI, and F. PAESANI
"Modeling the water-halide ion interactions
",
J. Phys.: Conf. Ser. , Volume 635, pp. 032009 (2015).
-
R. PROSMITI, A. VÍTEK, D.J. ARISMENDI-ARRIETA, R. RODRÍGUEZ-CANTANO, P. VILLARREAL, R. KALUS, G. DELGADO-BARRIO.
"Stuctural changes in water and Ar-water clusters under high pressure
",
J. Phys.: Conf. Ser. , Volume 635, pp. 032008 (2015).
-
R. RODRÍGUEZ-CANTANO, T. GONZÁLEZ-LEZANA, R. PROSMITI, G. DELGADO-BARRIO, P. VILLARREAL, and J. JELLINEK
"Reactive scattering calculations for 87Rb + 87RbHe ---> Rb_2(3Sigma+u,v) + He
from ultralow to intermediate energies", J. Chem. Phys. , Volume 142, pp. 164304-1-8 (2015).
-
A. VÍTEK, D.J. ARISMENDI-ARRIETA, R. RODRÍGUEZ-CANTANO, R. PROSMITI, P. VILLARREAL, R. KALUS, G. DELGADO-BARRIO.
"Computational
investigations of the thermodynamic properties of size-selected water and Ar-water clusters: High-pressure transitions", Phys. Chem. Chem. Phys. , Volume 17, pp. 8792-8801 (2015).
-
C.T. WOLKE, F.S. MENGES, N. TÖTSCH, O. GORLOVA, J.A. FOURNIER, G.H. WEDDLE, M.A. JOHNSON, N. HEINE, T.K. ESSER, H. KNORKE, K.R. ASMIS, A.B. McCOY, D.J. ARISMENDI-ARRIETA, R. PROSMITI, F. PAESANI.
" Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy",
J. Phys. Chem. A, Volume 119, pp. 1859-1866 (2015).
-
A. VALDES, D.J. ARISMENDI-ARRIETA, and R. PROSMITI.
" Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sI Clathrate Hydrate: Structural Guest Distributions and Cage Occupation
",
J. Phys. Chem. C, Volume 119, pp. 3945-3956 (2015).
-
A. KALEMOS, and R. PROSMITI.
"Ab initio potential energy curves of the valence, Rydberg and
ion-pair states of iodine monochloride, ICl
",
J. Chem. Phys., Volume 141, pp. 104312-1-10 (2014).
-
R. PEREZ DE TUDELA, P. BARRAGAN, A. VALDES, and R. PROSMITI,.
" Energetics and Solvation Structure of a Dihalogen Dopant (I2) in 4He clusters
",
J. Phys. Chem. A, Volume 118, pp. 6492 (2014).
-
M. SANCHEZ, R. PROSMITI, and G. DELGADO-BARRIO.
"Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters",
J. Mol. Model., Volume 20, pp. 2320 (2014).
-
R. PROSMITI, P. BARRAGAN, R. PEREZ DE TUDELA,
C. OU, Y. WANG, and J.M. BOWMAN.
"Vibrational ground state properties of the H7+/D7+ clusters
",
J. Phys.: Conf. Ser. , Volume 488, pp. 102020 (2014).
-
R. PROSMITI, A. VALDES, and G. DELGADO-BARRIO.
"Spectral simulations and vibrational dynamics of the fluxional H+5 cation and its isotopologues: signatures of the shared-proton motions",
J. Phys.: Conf. Ser., Volume 488, pp. 102008 (2014).
-
R. PROSMITI, A. KALEMOS, and A. VALDES.
"Spectroscopy of weakly-bound complexes in highly excited
electronic states: the He--I2(E3\Pig) ion-pair state",
J. Phys.: Conf. Ser., Volume 488, pp. 102007 (2014).
-
A. VALDES, and R. PROSMITI.
"Theoretical predictions on the role of the internal H3+ rotation in the IR spectra of the H5+ and D5+ cations", Phys. Chem. Chem. Phys. , Volume 16, pp. 6217--6224 (2014).
-
D. ARISMENDI-ARRIETA, J.S. MEDINA, G.S. FANOURGAKIS, R. PROSMITI, G. DELGADO-BARRIO.
"Simulating liquid water for determining its structural and transport properties", Appl. Rad. Isot., Volume 83, pp. 115-121 (2014).
-
A. VALDES, and R. PROSMITI.
"First-principle simulations of vibrational states and spectra for H5+ and D5+clusters using multiconfiguration time-dependent Hartree approach", Spectrochim. Acta , Volume 119, pp. 26--33 (2014).
-
A. VALDES, P. BARRAGAN, C. SANZ-SANZ, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"Theoretical simulations of the vibrational predissociation spectra of H5+ and D5+ clusters",
in Highlights in Theoretical Chemistry , Springer Berlin Heidelberg, Volume 4, pp. 125-133 ISBN:978-3-642-41162-5 (2014).
-
C. QU, R. PROSMITI, and J.M. BOWMAN.
"MULTIMODE calculations of vibrational energies of H7+ and D7+ clusters using CCSD(T)-F12 potential energy and dipole moment surfaces",
Theor. Chem. Acc. , Volume 132, pp. 1413-1-7 (2013).
-
P. BARRAGAN, R. PEREZ DE TUDELA, C. QU, R. PROSMITI, and J.M. BOWMAN.
"Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface",
J. Chem. Phys. , Volume 139, pp. 024308-1-8 (2013).
-
A. VALDES, and R. PROSMITI.
"Quantum Mechanical Characterization of the He4ICl Weakly Bound Complex", J. Phys. Chem. A, Volume 117, pp. 7217-7223 (2013).
-
A. VALDES, and R. PROSMITI.
"Theoretical Investigation of the Infrared Spectra of H5+ and D5+ Cations", J. Phys. Chem. A, Volume 117, pp. 9518-9524 (2013).
-
P. BARRAGAN, and R. PROSMITI.
"A DFT based potential energy surface for the H7+",
Int. J. Ouant. Chem. , Volume 113, pp. 651-655 (2013).
-
A. KALEMOS, A. VALDES, and R. PROSMITI.
"Reply to ``Comment on 'An ab initio study of the E3\Pig state of Iodine molecule",
J. Phys. Chem. A, Volume 117, pp. 790-791 (2013).
-
A. VALDES, R. PROSMITI, and G. DELGADO-BARRIO.
" Vibrational dynamics of the H5+ and its isotopologues from multiconfiguration time-dependent Hartree calculations",
J. Chem. Phys. , Volume 137, pp. 214308 (2012).
-
L. DELGADO-TELLEZ, A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"HeI2 intermolecular potential surface based on an interpolation scheme",
Int. J. Ouant. Chem. , volume 112 , pp. 2971-2975 (2012).
-
R. PEREZ DE TUDELA, D. LOPEZ-DURAN, M.P. DE LARA-CASTELLS, R. PROSMITI, O. RONCERO, G. DELGADO-BARRIO, F.A. GIANTURCO, J. JELLINEK, and P. VILLARREAL.
"
A quantum chemistry approach to energies, structures, and spectroscopy of doped helium clusters", AIP Conf. Proc., volume 1504 , pp. 240-253 (2012).
-
R. PROSMITI, P. BARRAGAN, R. PEREZ DE TUDELA,
P. VILLARREAL, and G. DELGADO-BARRIO.
"Direct PIMC simulations of H5+/D5+ clusters: thermal equilibrium state properties
",
J. Phys.: Conf. Ser. , Volume 388, pp. 122001 (2012).
-
A. KALEMOS, A. VALDES, and R. PROSMITI.
"Theoretical investigation of the HeI2 (E) ion-pair state: Ab initio intermolecular potential and vibrational levels",
J. Chem. Phys., Volume 137, pp. 034303-1-8 (2012).
-
A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"Theoretical investigation of the He4Br2 conformers",
J. Phys. Chem. A, Volume 116, pp. 7169-7176 (2012).
-
P. BARRAGAN, R. PROSMITI, Y. WANG and J.M. BOWMAN.
"Full-dimensional(15-D) ab initio analytical potential energy surface for the H7+ cluster",
J. Chem. Phys. , Volume 136, pp. 224302-1-8 (2012).
-
A. VALDES, P. BARRAGAN, R. PEREZ DE TUDELA, L. DELADO-TELLEZ, J.S. MEDINA and R. PROSMITI.
"A theoretical study of multiple isomers of the He2I2 complex",
Chem. Phys., Volume 399, pp. 39-45 (2012).
-
A. VALDES, P. BARRAGAN, C. SANZ-SANZ, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"Theoretical simulations of the vibrational predissociation spectra of H5+ and D5+ clusters",
Theor. Chem. Acc., Volume 131, pp. 1210-1-7 (2012).
-
G.S. FANOURGAKIS, J.S. MEDINA, and R. PROSMITI.
"Determining the bulk viscosity of rigid water models",
J. Phys. Chem. A, Volume 116, pp. 2564-2570 (2012).
-
A. VALDES, R. PROSMITI, and G. DELGADO-BARRIO.
"Quantum-dynamics study of the H5+ cluster: full dimensional benchmark results on its vibrational states",
J. Chem. Phys. , Volume 136, pp. 104302 (2012).
-
A. KALEMOS, A. VALDES, and R. PROSMITI.
"An ab initio study of the E3\Pig state of Iodine molecule",
J. Phys. Chem. A, Volume 116, pp. 2366-2370 (2012).
-
A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"Theoretical characterization of intermolecular vibrational states
through the Multi Configuration Time Dependent Hartree approach: the He2,3ICl
clusters",
J. Chem. Phys., Volume 135, pp. 244309-1-9 (2011).
-
C. SANZ-SANZ, O. RONCERO, A. VALDES, R. PROSMITI, G. DELGADO-BARRIO, P. VILLARREAL, P. BARRAGAN, and A. AGUADO.
"Infrared spectrum of H5+ and D5+: The simplest shared-proton model",
Phys. Rev. A, Volume 84, pp. 060502-1-4 (2011).
-
J.S. MEDINA, R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO, and J.V. ALEMAN.
"Frequency domain description of Kohlrausch response through a pair
of Havriliak-Negami-type functions: an analysis of functional proximity",
Phys. Rev. E, Volume 84, pp. 066703-1-15 (2011).
-
A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"Full-dimensional MCTDH calculations of the ground and vibrationally
excited states of He2,3Br2 clusters
",
J. Chem. Phys., Volume 135, pp. 054303-1-9 (2011).
-
L. DELGADO-TELLEZ, A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"Ab initio characterization of the Ne--I2 van der Waals complex: Intermolecular potentials and vibrational bound states",
J. Chem. Phys., Volume 134, pp. 214304-1-9 (2011).
-
P. BARRAGAN, R. PEREZ DE TUDELA, R. PROSMITI,
P. VILLARREAL, and G. DELGADO-BARRIO.
"Path Integral Monte Carlo approach: Application
to the H5+/D5+ using ab initio potential surfaces",
Phys. Scr. , Volume 84, pp. 028109-1-8 (2011).
-
J.S. MEDINA, R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO, G. WINTER, B. GONZALEZ, J.V. ALEMAN, and C. COLLADO.
" Molecular dynamics simulations of rigid and flexible water models: temperature dependence of viscosities",
Chem. Phys., Volume 388, pp. 9-18 (2011).
-
R. PEREZ DE TUDELA, P. BARRAGAN, R. PROSMITI,
P. VILLARREAL, and G. DELGADO-BARRIO.
" Internal proton transfer and H2 rotation in the H5+ cluster:
a marked influence on the vibrational ground state",
J. Phys. Chem. A, Volume 115, pp. 2483-2488 (2011).
-
J.S. MEDINA, R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO, J.V. ALEMAN, B. GONZALEZ, and G. WINTER.
"Filtered stress autocorrelation functions of liquid water models",
Int. J. Quant. Chem. , Volume 111, pp. 375-386 (2011).
-
P. BARRAGAN, R. PROSMITI,
P. VILLARREAL, and G. DELGADO-BARRIO.
"Global potential energy surface for the ground electronic state of
H3+: a DFT approach",
Int. J. Quant. Chem. , Volume 111, pp. 368-374 (2011).
-
P. BARRAGAN, R. PROSMITI, O. RONCERO,
A. AGUADO, P. VILLARREAL, and G. DELGADO-BARRIO.
"Toward a realistic DFT potential energy surface for the H5+ cluster",
J. Chem. Phys. , Volume 133, pp. 054303-1-10 (2010).
-
A. AGUADO, P. BARRAGAN, R. PROSMITI,
G. DELGADO-BARRIO, P. VILLARREAL, and O. RONCERO.
" A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytical functional form",
J. Chem. Phys. , Volume 133, pp. 024306-1-15 (2010).
-
R. PROSMITI, G. DELGADO-BARRIO, P. VILLARREAL, E. YUSEVER, E.COCCIA, and F.A. GIANTURCO.
"
Structuring a quantum solvent around a weakly bound dopant: He--Cs2 cluster",
J. Phys. Chem. A, Volume 113, pp. 14718–14729 (2009).
-
R. PROSMITI, L. GARCIA-GUTIERREZ, L. DELGADO-TELLEZ, A. VALDES, P. VILLARREAL, and G. DELGADO-BARRIO.
"
Ab initio interaction potentials for X and B states of HeI2 for studying dynamics",
J. Phys.: Conf. Ser., Volume 194, pp. 122001 (2009).
-
L. GARCIA-GUTIERREZ, L. DELGADO-TELLEZ, A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
" Intermolecular Potential and spectroscopy of the ground state HeI2 revisited",
J. Phys. Chem. A, Volume 113, pp. 5754 (2009).
-
R. PROSMITI, A. VALDES, L. GARCIA-GUTIERREZ, L. DELGADO-TELLEZ, P. VILLARREAL, and G. DELGADO-BARRIO.
"
HeI2 vdW complex: Ab initio potential energy surfaces for studying dynamics",
AIP Conf. Proc., Volume 1148 pp. 334 (2009).
-
S. LOPEZ-LOPEZ, R. PROSMITI and A. GARCIA-VELA.
" Effect of the Excitation Energy on the (HI)2 Nonadiabatic Photodissociation Dynamics",
J. Phys. Chem. A , Volume 112 2762-2772 (2008).
-
G. DELGADO-BARRIO, R. PROSMITI, P. VILLARREAL, G. WINTER, J.S. MEDINA, B. GONZALEZ, J.V. ALEMAN, J.L. GOMEZ, P. SANGRA, J.J. SANTANA, M.E. TORRES.
" Viscosity of liquid water via equilibrium molecular dynamics simulations",
",in Prog. Theor. Chem. Phys. , Springer (The Netherlands) 18 , 351-362 ISBN: 978-1-4020-8706-6 (2008).
-
S. LOPEZ-LOPEZ, R. PROSMITI and A. GARCIA-VELA.
" Modeling the (HI)2 photodissociation dynamics through a
nonadiabatic wave packet study of the I*-HI complex ",
J. Chem. Phys., Volume 127 184307-1-8 (2007).
-
C. DIEZ-PARDOS, A. VALDES, R. PROSMITI, P. VILLARREAL, and G. DELGADO-BARRIO.
"
Additive intermolecular potentials from ab-initio calculations: Trends
in Rg2-XY van der Waals trimers",
Theor. Chem. Acc., Volume 118 511-517 (2007).
-
M.P. DE LARA-CASTELLS, R. PROSMITI, D. LOPEZ-DURAN, G. DELGADO-BARRIO, P. VILLARREAL, F.A. GIANTURCO, and J. JELLINEK.
"
Doped Helium clusters analyzed through Quantum Chemistry method",
Int. J. Quant. Chem. , Volume 107 2902-2921 (2007).
-
A. VALDES, R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO,
D. LEMOINE and B. LEPETIT.
"
Vibrational Predissociation Dynamics Study of HeI2(B) cluster",
J. Chem. Phys., Volume 126 244314-1-7 (2007).
-
M.P. DE LARA-CASTELLS, R. PROSMITI, D. LOPEZ-DURAN, G. DELGADO-BARRIO, P. VILLARREAL, F.A. GIANTURCO, and J. JELLINEK.
"
Spectral simulations of polar diatomic molecules immersed in He clusters: Application to the ICl(X) molecule", Phys. Scripta
, Volume 76 C96-C103 (2007).
-
O. RONCERO, R. PEREZ DE TUDELA, M.P. DE LARA-CASTELLS, R. PROSMITI, G. DELGADO-BARRIO and P. VILLARREAL.
"
Exact and Quantum Chemistry-like calculations in Helium doped
clusters: The He2Br2(X) example ", Int. J. Quant. Chem. , Volume 107 2756-2762 (2007).
-
A. VALDES, R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO and
H-J. WERNER.
"Ab initio
calculations of potential surface and spectrum of the B state of HeI2 complex
", J. Chem. Phys., Volume 126 204301-1-9 (2007).
-
S. LOPEZ-LOPEZ, R. PROSMITI and A. GARCIA-VELA.
" Nonadiabatic photodissociation dynamics in (HI)2 induced by intracluster collisions. ",
J. Chem. Phys., Volume 126 161102-1-5 (2007).
-
G. DELGADO-BARRIO, A. VALDES, D. LOPEZ-DURAN, M.P. DE LARA-CASTELLS, R. PROSMITI, and P. VILLARREAL.
"
Dynamics and potential energy surfaces for small to medium size Hen-dihalogen clusters.",in FRONTIERS OF FUNDAMENTAL PHYSICS, AIP Conf. Proc. 905 , 48-49 (2007).
-
G. DELGADO-BARRIO, D. LOPEZ-DURAN, A. VALDES, R. PROSMITI, M.P. DE LARA-CASTELLS, T. GONZALEZ-LEZANA and P. VILLARREAL.
"
Potential energy surfaces and dynamics of HeNBr2 van der Waals complexes.",in Prog. Theor. Chem. Phys. , Springer (The Netherlands) 16 , 193-202 (2007).
-
M.P. DE LARA-CASTELLS, R. PROSMITI, G. DELGADO-BARRIO, D. LOPEZ-DURAN, P. VILLARREAL, F.A. GIANTURCO, and J. JELLINEK.
"
Polar Di-Halogen Molecules Solvated in Bosonic Helium Clusters: The
Paradigm of ICl(X)
", Phys. Rev. A, 74, pp. 054611 (2006).
-
R. PROSMITI, S. LOPEZ-LOPEZ and A. GARCIA-VELA.
"
Theoretical simulation of the sequential photodissociation dynamics of the HI dimer.
", Lecture Series on Computer and Computational Sciences, Brill Academic Publ. 7B, 1433-1436 ISBN:90-04-15542-2 (2006).
-
A. VALDES, R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
"
A theoretical study of the He2ICl van der Waals complex.
", J. Chem. Phys. , Volume 125, pp. 014313-1-10 (2006).
-
G. DELGADO-BARRIO, R. PROSMITI, A. VALDES, and P. VILLARREAL.
"
An overview on Potential Energy Surfaces of rare gas-dihalogen van der Waals complexes.
", Phys. Scripta , Volume 73, C57-C63 (2006).
-
G. DELGADO-BARRIO, D. LOPEZ-DURAN, A. VALDES, R. PROSMITI, M.P. DE LARA-CASTELLS, T. GONZALEZ-LEZANA, and P. VILLARREAL.
"
Structure and Dynamics of van der Waals complexes: from triatomic to medium
size clusters.
",in Photonic, Electronic and Atomic Collisions in Proceedings of XXIV International Conference, World Scientific Publ., (Singapore) 1, 569 ISBN:981-270-412-4 (2006).
-
A. VALDES, R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
"
Ab initio van der Waals
potential energy surfaces. Application to complexes of
Br2 with Helium atoms.
",in Prog. Theor. Chem. Phys. , Springer (The Netherlands) 15 , 347-369 ISBN: 1-4020-4527-1 (2006).
-
R. PROSMITI, A. VALDES, P. VILLARREAL and G. DELGADO-BARRIO.
"
Potential Energy Surfaces for triatomic and tetraatomic van der Waals complexes.
", Lecture Series on Computer and Computational Sciences, Brill Academic Publ. , 4A 479-482 ISBN:90-6764-4439 (2005).
-
A. VALDES, R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
"
Ab initio calculations, potential representation and vibrational
dynamics of He2--Br2 van der Waals complex.
", J. Chem. Phys. , Volume 122, pp. 044305-1-8 (2005).
-
A. VALDES, R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
"
HeBr2 complex: a ground state potential and dynamics from
ab initio calcualtions.
", Mol. Phys. , Volume 102, pp. 2277 (2004).
-
R. PROSMITI, S. LOPEZ-LOPEZ and A. GARCIA-VELA.
"
Effect of the initial excitation of the intermolecular
strecthing mode in the Ar-HBr photolysis.
", Mol. Phys. , Volume 102, pp. 2269 (2004).
-
S. LOPEZ-LOPEZ, R. PROSMITI and A. GARCIA-VELA.
"
Quantum Treatment of the Ar--HI Photodissociation Dynamics.
",J. Chem. Phys. , Volume 121, pp. 1802 (2004).
-
R. PROSMITI, A. VALDES, P. VILLARREAL and G. DELGADO-BARRIO.
"
Three-Dimensional Ab initio Potential and
ground state dynamics of HeI2 complex.
",J. Phys. Chem., Volume 108, pp. 6065 (2004).
-
R. PROSMITI, S. LOPEZ-LOPEZ and A. GARCIA-VELA.
" Potential Energy Surface and ro-vibrational states of
Ar--HI ground state.
",J. Chem. Phys. , Volume 120, pp. 6471 (2004).
-
R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
" Structure and bonding of ArClF:intermolecular potential surface", Isr. J. Chem. , Volume 43, pp. 279 (2003).
-
R. PROSMITI, C. CUNHA, P. VILLARREAL and G. DELGADO-BARRIO.
" CCSD(T) intermolecular potential between He
atom and ClF molecule: comparison with experiment.
",J. Chem. Phys., Volume 119, pp. 4216 (2003).
-
R. PROSMITI and A. GARCIA-VELA.
" Photodissociation quantum dynamics of Ar-HF(v=0) cluster.
",J. Phys. Chem., Volume 107, pp. 5397 (2003).
-
G. DELGADO-BARRIO, R. PROSMITI, A. VALDES and P. VILLARREAL.
" Superficies de energia potencial ab initio en complejos de van der Waals:
Applicacion al espectro de excitacion B -- X del He..Br2",
Actas de 7a Reunion Nacional de Optica , (2003).
-
A. VALDES, R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
" CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar-ICl(X)", Chem. Phys. Lett., Volume 375, pp. 328 (2003).
-
R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
" Structures and energetics of H3+.(H2)n clusters, (n=1-4)", J. Phys. Chem. A, Volume 107, pp. 4768 (2003).
-
R. PROSMITI and A. GARCIA-VELA. " Wave Packet Study of the Ar-HBr Photolysis Dynamics:
Stereodynamical Effects", J. Chem. Phys., Volume 118, pp. 8268 (2003).
-
R. PROSMITI and S.C. FARANTOS. "
Periodic orbits & bifurcation diagrams of acetylene/vinylidene revisited
", J. Chem. Phys., Volume 118, pp. 8275 (2003).
-
M.I. HERNANDEZ, T. GONZALEZ-LEZANA,
A.A. BUCHACHENKO, R. PROSMITI, P. DE LARA-CASTELLS, G. DELGADO-BARRIO and P. VILLARREAL.
" Photo-predissociation of 4HeBr2 system:
From empirical to ab initio potential energy surfaces", Recent Research Development in Chemical Physics, Transworld Research Network, Trivandrum, India, 4, pp. 1-29 ISBN:81-7895-095-2 (2003).
-
R. PROSMITI and A. GARCIA-VELA. " Selective control of the photolysis reaction in
the Ar-HX (X=F,Cl,Br) clusters through the initial
intracluster orientation distribution", Chem. Phys. Lett., Volume 366, pp. 238 (2002).
-
R. PROSMITI, C. CUNHA, A. BUCHACHENKO, G. DELGADO-BARRIO and
P. VILLARREAL. " Vibrational Predissociation of NeBr2(X, v=1) using an
ab initio potential energy surface", J. Chem. Phys., Volume 117, pp. 10019 (2002).
-
R. PROSMITI, C. CUNHA, G. DELGADO-BARRIO and
P. VILLARREAL. " The van der Waals potential energy surfaces and structures of He-ICl and Ne-ICl
clusters", J. Chem. Phys., Volume 117, pp. 7017 (2002).
-
G. DELGADO-BARRIO, R. PROSMITI, C. CUNHA, A. BUCHACHENKO, and
P. VILLARREAL. " Effect of the potential topology on predissociation dynamics of van der Waals clusters
", EuroPhys. Conf. Act., Volume 26, pp. 322 (2002).
-
A. BUCHACHENKO, R. PROSMITI, C. CUNHA, G. DELGADO-BARRIO and
P. VILLARREAL. " HeBr2 B <--- X excitation spectrum:
Ab initio prediction and spectroscopic manifestation of a linear
isomer", J. Chem. Phys., Volume 117, pp. 6117 (2002).
-
C. CUNHA, R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO.
" Theoretical prediction of a linear isomer
for NeBr2(X): an ab initio approach", Mol. Phys. ,Volume 100, pp. 3231 (2002).
-
R. PROSMITI, P. VILLARREAL and G. DELGADO-BARRIO. " An Ab initio CCSD(T) potential energy surface for
the ArI2(X) complex", Chem. Phys. Lett., Volume 359, pp. 473 (2002).
-
R. PROSMITI and A. GARCIA-VELA. " Stereodynamics and Control Effects in the
Ultaviolet Photolysis
of Ar--HBr ",
J. Chem. Phys., Volume 117, pp. 100 (2002).
-
R. PROSMITI, P. VILLARREAL, G. DELGADO-BARRIO and O. RONCERO. " A combined quantum/classical study of the photodissociation dynamics of NeBr2(B) near
the Br2(B) dissociation limit", Chem. Phys. Lett., ,Volume 359, pp. 229 (2002).
-
R. PROSMITI, C. CUNHA, P. VILLARREAL and G. DELGADO-BARRIO.
" Ab initio ground state potential energy surfaces
for RgBr2 (Rg=He, Ne, Ar) complexes",
J. Chem. Phys., Volume 116, pp. 9249 (2002).
-
J.C. JUANES-MARCOS, R. PROSMITI and A. GARCIA-VELA. "
Testing the applicability of classical mechanics to describe
the UV photolysis of hydrogen-bonded clusters",
Femtochemistry and Femtobiology: Ultrafast Dynamics in Molecular
Science, World Scientific Publishing Co. Pte. Ltd.(Singapore), ISBN: 981-02-4866-0,
134 (2002).
-
R. PROSMITI, A.A. BUCHACHENKO, P. VILLARREAL and G. DELGADO-BARRIO. " Modeling the H5+ Potential Energy Surface: a first attempt",
Theor. Chem. Acc., Volume 106, pp. 426 (2001).
-
M.N. VRAHATIS, A.E. PERDIOU, V.S. KALANTONIS, E.A. PERDIOS, K. PAPADAKIS, R. PROSMITI and S.C. FARANTOS. " Application of the Characteristic Bisection Method for Locating and
Computing Periodic Orbits in Molecular Systems ",
Comp. Phys. Comm., Volume 138, pp. 53 (2001).
-
J. TENNYSON, M.A. KOSTIN, H.Y. MUSSA, O.L. POLYANSKY and R. PROSMITI.
" H3+ near dissociation: theoretical progress
", Phil. Trans. Roy. Soc. A, Volume 358, pp. 2419 (2000).
-
O.L. POLYANSKY, R. PROSMITI, W. KLOPPER and J. TENNYSON. "
Dissociating potential for H3+ from ab initio calculations",
Mol. Phys., Volume 98, pp. 261 (2000).
-
S. STAMATIADIS, R. PROSMITI and S.C. FARANTOS. "
AUTO_DERIV: Tool for automatic differentation of FORTRAN code ",
Comp. Phys. Comm., Volume 127, pp. 343 (2000).
-
R. PROSMITI, S.C. FARANTOS and H. GUO. "
Assigning the Transition from Normal to Local Vibrational Mode in SO2",
Chemical Physics Letters,Volume 311, pp. 241-247 (1999).
-
R. PROSMITI, J. TENNYSON and D.C. CLARY. " Molecular Quantum States at Dissociation
,"
ISBN 0-9522736-5-9, CCP6 Daresbury (EPSRC), (1998).
-
R. PROSMITI, H.Y. MUSSA and J. TENNYSON. "Quantum states of
triatomic molecules at dissociation ",
Molecular Quantum States at Dissociation, CCP6 Daresbury,
ISBN 0-9522736-5-9, pp. 12-16 (1998).
-
R. PROSMITI, O.L. POLYANSKY and J. TENNYSON. "A Global Potential Energy
Surface for H3+ ",
Chemical Physics Letters, Volume 273, pp. 107-114 (1997).
-
R. PROSMITI, S.C. FARANTOS, R.N. GUANTES,
F. BORONDO and R.M. BENITO. "Classical, Semiclassical
and Quantum Mechanical Study of LiNC/LiCN", Journal of Chemical Physics, Volume 104/8, pp. 2921-2931 (1996).
-
R. PROSMITI and S.C. FARANTOS. "Periodic Orbits, Bifurcation Diagrams and
the Spectroscopy of C2H2 System",
Journal of Chemical Physics,Volume 103/9, pp. 3299-3314 (1995).
- R. PROSMITI, S.C. FARANTOS and H.S. TAYLOR. "A periodic orbi6t approach to the spectroscopy and dynamics of SO : C1B2--->X1A1"
Molecular Physics, Volume 82, pp. 1213-1232 (1994).
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