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1

Very accurate potential energy curve of the He[sub 2][sup +] ion

Tung, Wei-Cheng, Pavanello, Michele, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 549 KB

english, 2012

2

Constrained Subsystem Density Functional Theory

Ramos, Pablo, Pavanello, Michele

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.75 MB

english, 2016

3

[IEEE OCEANS 2017 - Aberdeen - Aberdeen, United Kingdom (2017.6.19-2017.6.22)] OCEANS 2017 - Aberdeen - Optimized and high efficiency biofouling protection for oceanographic optical devices

Laurent, Delauney, Kada, Boukerma, Mathieu, Debeaumont, Bertrand, Forest, Michel, Peleau, Giovanni, Pavanello, Faimali, Marco

Year:

2017

Language:

english

File:

PDF, 1.59 MB

english, 2017

4

Dissecting energy level renormalization and polarizability enhancement of molecules at surfaces with subsystem TDDFT

Umerbekova, Alina, Zhang, Shou-Feng, Kumar P., Sudheer, Pavanello, Michele

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2018

Language:

english

File:

PDF, 2.36 MB

english, 2018

5

Orbital-free density functional theory correctly models quantum dots when asymptotics, nonlocality, and nonhomogeneity are accounted for

Mi, Wenhui, Pavanello, Michele

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 577 KB

english, 2019

6

Chiari malformation type I: what information from the genetics?

Capra, Valeria, Iacomino, Michele, Accogli, Andrea, Pavanello, Marco, Zara, Federico, Cama, Armando, De Marco, Patrizia

Journal:

Child's Nervous System

Year:

2019

Language:

english

File:

PDF, 231 KB

english, 2019

7

Erratum: âLow-lying excited states by constrained DFTâ [J. Chem. Phys. 148, 144103 (2018)]

Ramos, Pablo, Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 723 KB

english, 2020

8

Fullerene as an electron buffer: Charge transfer in Li@C60

Michele Pavanello, Abraham F. Jalbout, Bartosz Trzaskowski, Ludwik Adamowicz

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 232 KB

english, 2007

9

The water mediated ring closing in the formose reaction

Abraham F. Jalbout, Michele Pavanello, Ludwik Adamowicz

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 171 KB

english, 2007

10

Accurate Born–Oppenheimer calculations of the low-lying c3Σ and a3Σ excited states of helium dimer

Michele Pavanello, Mauricio Cafiero, Sergiy Bubin, Ludwik Adamowicz

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 163 KB

english, 2008

11

DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene

Michele Pavanello, Benedetta Mennucci, Jacopo Tomasi

Journal:

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

Year:

2006

Language:

english

File:

PDF, 175 KB

english, 2006

12

Modelling charge transfer reactions with the frozen density embedding formalism

Pavanello, Michele, Neugebauer, Johannes

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 773 KB

english, 2011

13

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians

Bubin, Sergiy, Pavanello, Michele, Tung, Wei-Cheng, Sharkey, Keeper L., Adamowicz, Ludwik

Journal:

Chemical Reviews

Year:

2013

Language:

english

File:

PDF, 3.78 MB

english, 2013

14

Accurate potential energy curves for HeH+ isotopologues

Tung, Wei-Cheng, Pavanello, Michele, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 529 KB

english, 2012

15

and HD

Pavanello, Michele, Tung, Wei-Cheng, Adamowicz, Ludwik

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 138 KB

english, 2010

16

Calibration-quality adiabatic potential energy surfaces for H[sub 3][sup +] and its isotopologues

Pavanello, Michele, Adamowicz, Ludwik, Alijah, Alexander, Zobov, Nikolai F., Mizus, Irina I., Polyansky, Oleg L., Tennyson, Jonathan, Szidarovszky, Tamás, Császár, Attila G.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.04 MB

english, 2012

17

Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range

Pavanello, Michele, Adamowicz, Ludwik, Alijah, Alexander, Zobov, Nikolai F., Mizus, Irina I., Polyansky, Oleg L., Tennyson, Jonathan, Szidarovszky, Tamás, Császár, Attila G., Berg, Max, Petrignani, An

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 306 KB

english, 2012

18

electrons using all-electron explicitly correlated Gaussian basis functions

Sharkey, Keeper L., Pavanello, Michele, Bubin, Sergiy, Adamowicz, Ludwik

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 153 KB

english, 2009

19

Very accurate potential energy curve of the LiH molecule

Tung, Wei-Cheng, Pavanello, Michele, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 635 KB

english, 2011

20

using coordinate-dependent vibrational and rotational masses

Diniz, Leonardo G., Mohallem, José Rachid, Alijah, Alexander, Pavanello, Michele, Adamowicz, Ludwik, Polyansky, Oleg L., Tennyson, Jonathan

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 577 KB

english, 2013

21

Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss

Pavanello, Michele, Auerbach, Daniel J., Wodtke, Alec M., Blanco-Rey, Maria, Alducin, Maite, Kroes, Geert-Jan

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 628 KB

english, 2013

22

Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key

Kevorkyants, Ruslan, Wang, Xiqiao, Close, David M., Pavanello, Michele

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.71 MB

english, 2013

23

Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface

Janke, Svenja M., Pavanello, Michele, Kroes, Geert-Jan, Auerbach, Daniel, Wodtke, Alec M., Kandratsenka, Alexander

Journal:

Zeitschrift für Physikalische Chemie

Year:

2013

Language:

english

File:

PDF, 1.82 MB

english, 2013

24

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Pavanello, Michele, Van Voorhis, Troy, Visscher, Lucas, Neugebauer, Johannes

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 604 KB

english, 2013

25

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems

Ramos, Pablo, Pavanello, Michele

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.74 MB

english, 2014

26

Modeling Hole Transport in Wet and Dry DNA

Pavanello, Michele, Adamowicz, Ludwik, Volobuyev, Maksym, Mennucci, Benedetta

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 989 KB

english, 2010

27

Accurate one-dimensional potential energy curve of the linear (H[sub 2])[sub 2] cluster

Tung, Wei-Cheng, Pavanello, Michele, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 377 KB

english, 2010

28

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

Kevorkyants, Ruslan, Eshuis, Henk, Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 495 KB

english, 2014

29

Periodic subsystem density-functional theory

Genova, Alessandro, Ceresoli, Davide, Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 884 KB

english, 2014

30

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)

Kroes, Geert-Jan, Pavanello, Michele, Blanco-Rey, María, Alducin, Maite, Auerbach, Daniel J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.76 MB

english, 2014

31

Non-Born–Oppenheimer calculations of the pure vibrational spectrum of HeH[sup +]

Pavanello, Michele, Bubin, Sergiy, Molski, Marcin, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 329 KB

english, 2005

32

Quantum-mechanical studies of NMR properties of solutes in liquid crystals: A new strategy to determine orientational order parameters

Pavanello, Michele, Mennucci, Benedetta, Ferrarini, Alberta

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 466 KB

english, 2005

33

Describing long-range charge-separation processes with subsystem density-functional theory

Solovyeva, Alisa, Pavanello, Michele, Neugebauer, Johannes

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

34

Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

Solovyeva, Alisa, Pavanello, Michele, Neugebauer, Johannes

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 4.65 MB

english, 2012

35

ECS Transactions [AAPM 25th Symposium on Microelectronics Technology and Devices - Sao Paulo, Brazil (September 6 - September 9, 2010)] - Analog Performance of SOI nFinFETs with Different TiN Gate Electrode Thickness

Galeti, Milene, Rodrigues, Michele, Collaert, Nadine, Simoen, Eddy, Claeys, Cor, Martino, João A., Pavanello, M., Claeys, C., Martino, J.

Year:

2010

Language:

english

File:

PDF, 202 KB

english, 2010

36

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

Krishtal, Alisa, Sinha, Debalina, Genova, Alessandro, Pavanello, Michele

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 1.81 MB

english, 2015

37

On the subsystem formulation of linear-response time-dependent DFT

Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 489 KB

english, 2013

38

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions

Ramos, Pablo, Papadakis, Markos, Pavanello, Michele

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 2.85 MB

english, 2015

39

High-accuracy calculations of the ground, 1 [sup 1]A[sub 1][sup ʹ], and the 2 [sup 1]A[sub 1][sup ʹ], 2 [sup 3]A[sub 1][sup ʹ], and 1 [sup 1]E[sup ʹ] excited states of H[sub 3][sup +]

Pavanello, Michele, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 177 KB

english, 2009

40

Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron

Tung, Wei-Cheng, Pavanello, Michele, Sharkey, Keeper L., Kirnosov, Nikita, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 180 KB

english, 2013

41

New more accurate calculations of the ground state potential energy surface of H[sub 3][sup +]

Pavanello, Michele, Tung, Wei-Cheng, Leonarski, Filip, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 960 KB

english, 2009

42

How to calculate H[sub 3] better

Pavanello, Michele, Tung, Wei-Cheng, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 458 KB

english, 2009

43

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

Pavanello, Michele, Neugebauer, Johannes

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 442 KB

english, 2011

44

Subsystem real-time time dependent density functional theory

Krishtal, Alisa, Ceresoli, Davide, Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 5.26 MB

english, 2015

45

Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads

Hernández-Fernández, Félix, Pavanello, Michele, Visscher, Lucas

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.46 MB

english, 2016

46

Pretransplant management of basilar artery aneurysm and moyamoya disease in a child with Alagille syndrome

Pavanello, Marco, Severino, Mariasavina, D'Antiga, Lorenzo, Castellan, Lucio, Calvi, Angela, Colledan, Michele, Gandolfo, Carlo

Journal:

Liver Transplantation

Year:

2015

Language:

english

File:

PDF, 246 KB

english, 2015

47

Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone

Genova, Alessandro, Pavanello, Michele

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

48

Rituximab: 13 open questions after 20years of clinical use

Pavanello, Francesca, Zucca, Emanuele, Ghielmini, Michele

Journal:

Cancer Treatment Reviews

Year:

2017

Language:

english

File:

PDF, 462 KB

english, 2017

49

Revealing electronic open quantum systems with subsystem TDDFT

Krishtal, Alisa, Pavanello, Michele

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1014 KB

english, 2016

50

Communication: Visible line intensities of the triatomic hydrogen ion from experiment and theory

Petrignani, Annemieke, Berg, Max H., Grussie, Florian, Wolf, Andreas, Mizus, Irina I., Polyansky, Oleg L., Tennyson, Jonathan, Zobov, Nikolai F., Pavanello, Michele, Adamowicz, Ludwik

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 401 KB

english, 2014

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