Bofill, Josep Maria: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces

Anglada, Josep Maria, Bofill, Josep Maria

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 193 KB

english, 1997

2

The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism

Josep M. Anglada, Ramon Crehuet, Josep Maria Bofill

Journal:

Chemistry - A European Journal

Year:

1999

Language:

english

File:

PDF, 296 KB

english, 1999

3

Calculation of clustered eigenvalues of large matrices using variance minimization method

Besal�, Emili, Bofill, Josep Maria

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 179 KB

english, 1998

4

Analysis of the updated Hessian matrices for locating transition structures

Josep Maria Bofill, Móanica Comajuan

Journal:

Journal of Computational Chemistry

Year:

1995

Language:

english

File:

PDF, 971 KB

english, 1995

5

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids

Francesc Illas, Ibério de P. R. Moreira, Josep Maria Bofill, Michael Filatov

Journal:

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

Year:

2006

Language:

english

File:

PDF, 178 KB

english, 2006

6

A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applications

González, Javier, Giménez, Xavier, Bofill, Josep Maria

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.31 MB

english, 2009

7

Analysis of the Valley-Ridge inflection points through the partitioning technique of the Hessian eigenvalue equation

Josep Maria Bofill, Wolfgang Quapp

Journal:

Journal of Mathematical Chemistry

Year:

2013

Language:

english

File:

PDF, 554 KB

english, 2013

8

On the Reaction Path Hamiltonian for Polyatomic Molecules †

González, Javier, Giménez, Xavier, Bofill, Josep Maria

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 164 KB

english, 2001

9

Remarks on the exact energy functional for fermions: an analysis using the Löwdin partitioning technique

Caballero, Marc, Moreira, Ibério de P.R., Bofill, Josep Maria

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 229 KB

english, 2014

10

Experimental cross-sections energy dependence and an ab initio electronic structure survey of the ground singlet potential surface for reactive Li+ + n-C3H7Cl collisions at low energies

Lucas, José María, de Andrés, Jaime, Albertí, Margarita, Bofill, Josep Maria, Bassi, Davide, Aguilar, Antonio

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.73 MB

english, 2010

11

Finding reaction paths using the potential energy as reaction coordinate

Aguilar-Mogas, Antoni, Giménez, Xavier, Bofill, Josep Maria

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 659 KB

english, 2008

12

Dehydrohalogenation and Dehydration Reactions of i- C 3 H 7 Br and i- C 3 H 7 OH by Sodium Ions Studied by Guided Ion Beams Techniques and Quantum Chemical Methods

López, Estefania, Lucas, Josep M., de Andrés, Jaime, Alberti, Margarita, Bofill, Josep Maria, Aguilar, Antonio

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 7.08 MB

english, 2016

13

Cómo vemos y vivimos la Iglesia

LORENZO GOMIS, ROSARIO BOFILL, IGNACIO GISPERT, HECTOR VALL, HECTOR BORRAT, MARIA MARTINELL, JOSEP MARIA ROVIRA BELLOSO, FEDERICO BLANCO and ALEX MASLLORENS

Journal:

Year:

1977

File:

PDF, 3.43 MB

1977

14

A contribution to a theory of mechanochemical pathways by means of Newton trajectories

Quapp, Wolfgang, Bofill, Josep Maria

Journal:

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

Year:

2016

Language:

english

File:

PDF, 19.87 MB

english, 2016

15

¿Con quién dialogar?

José Luis L. Aranguren, Rosario Bofill, Josep Maria Carbonell, José Gómez Caffarena, José Ignacio González Faus, Pedro Miguel Lamet, Enrique Miret Magdalena and M. Reyes Mate

Journal:

Year:

1988

File:

PDF, 2.16 MB

1988

16

Analysis of the Acting Forces in a Theory of Catalysis and Mechanochemistry

Quapp, Wolfgang, Bofill, Josep Maria, Ribas-Ariño, Jordi

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 17.75 MB

english, 2017

17

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis

Bofill, Josep Maria, Ribas-Ariño, Jordi, García, Sergio Pablo, Quapp, Wolfgang

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.67 MB

english, 2017

18

Out-of-Hospital Tissue Donation: Multidisciplinary Donor Circuit in a Forensic Institute

Bofill-Ródenas, Ana Maria, Genís, Xavier, Brillas, Pedro, Castellà, Josep, Herrero, Laura, Tort, Jaume, Adroher, Esteve Trias, Serrat, Anna Vilarrodona

Journal:

Transplantation Proceedings

Year:

2019

File:

PDF, 189 KB

2019

19

Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions

Bofill, Josep Maria, Bono, Hugo, Rubio, Jaime

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 166 KB

english, 1998

20

How good is a Broyden–Fletcher–Goldfarb–Shanno-like update Hessian formula to locate transition structures? Specific reformulation of Broyden–Fletcher–Goldfarb–Shanno for optimizing saddle points

Josep Maria Anglada, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 204 KB

english, 1998

21

Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane

Anglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 173 KB

english, 1999

22

Prediction of approximate transition states by Bell-Evans-Polanyi principle: I

Anglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 925 KB

english, 1999

23

On the restricted step method coupled with the augmented Hessian for the search of stationary points of any continuous function

Josep Maria Anglada, Josep Maria Bofill

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 215 KB

english, 1997

24

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms

Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 219 KB

english, 2000

25

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 334 KB

english, 2001

26

Reply on the comment “On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states” [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387–406]

Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

27

Conformational Analysis of Molecular Machines: Internal Rotation and Enantiomerization in Triptycyl[3]helicene

Miquel Llunell, Pere Alemany, Josep Maria Bofill

Journal:

Year:

2008

Language:

english

File:

PDF, 455 KB

english, 2008

28

Differential Behavior of Amino–Imino Constitutional Isomers in Nonlinear Optical Processes

Sonia Latorre, Ibério de P. R. Moreira, Belén Villacampa, Lluís Julià, Dolores Velasco, Josep Maria Bofill, Francisco López-Calahorra

Journal:

Year:

2010

Language:

english

File:

PDF, 351 KB

english, 2010

29

Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations

Carles Curutchet, Josep María Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 154 KB

english, 2003

30

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet

Journal:

Journal of Computational Chemistry

Year:

2001

File:

PDF, 78 KB

2001

31

Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications

Javier González, Xavier Giménez, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 240 KB

english, 2007

32

Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details

Javier González, Xavier Giménez, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 351 KB

english, 2007

33

Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths

Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 1.34 MB

english, 2010

34

A comment to the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 271 KB

english, 2010

35

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 47 KB

english, 2011

36

Updated Hessian matrix and the restricted step method for locating transition structures

Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 747 KB

english, 1994

37

Energy partitioning using two-electron average matrices

Josep Maria Bofill, Àngels Povill, Jaime Rubio

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 578 KB

english, 1994

38

On the implementation of the Runge–Kutta–Fehlberg algorithm to integrate intrinsic reaction coordinate paths

Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 613 KB

english, 2006

39

A computational study and valence bond approach to the intramolecular electrophilic aromatic substitution mechanism of ortho-allyl-N-benzylanilines

Elena E. Stashenko, Jairo R. Martínez, Geovanna Tafurt-García, Alirio Palma, Josep Maria Bofill

Journal:

Year:

2008

Language:

english

File:

PDF, 639 KB

english, 2008

40

The Canonical Transformation Theory and its application to the Reaction Path Hamiltonian

Xavier Giménez, Josep Maria Bofill

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 157 KB

english, 2005

41

On the interplay between inner and outer Krylov spaces applied to large matrix diagonalization algorithms

Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 344 KB

english, 2005

42

Deterministic resonance formation and decay under bohmian mechanics

Javier González, María F. González, Josep M. Bofill, Xavier Giménez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 368 KB

english, 2005

43

Large-scale matrix diagonalization methods by direct optimization of Taylor expansion of Rayleigh–Ritz quotient up to third order

Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 115 KB

english, 2000

44

A symmetric orthogonal transformation applied to molecular geometry optimizations constrained on a hypersphere

Josep Maria Anglada, Josep Maria Bofill

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 391 KB

english, 1997

45

Remarks on the updated Hessian matrix methods

Josep Maria Bofill

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 123 KB

english, 2003

46

Geometry optimization and transition state search in enzymes: Different options in the microiterative method

Xavier Prat-Resina, Josep Maria Bofill, Àngels González-Lafont, José M. Lluch

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 137 KB

english, 2004

47

An ab initio theoretical approach to the gas phase decomposition of C3H7+ produced in ground state Li+ + i-C3H7Cl collisions

Jose Maria Lucas, Jaime de Andrés, Margarita Albertí, Josep Maria Bofill, Antonio Aguilar-Navarro

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 290 KB

english, 2011

48

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

Xavier Prat-Resina, Mireia Garcia-Viloca, Gerald Monard, Angels González-Lafont, José M. Lluch, Josep Maria Bofill, Josep Maria Anglada

Journal:

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

Year:

2002

Language:

english

File:

PDF, 170 KB

english, 2002

49

A new look at the reduced-gradient-following path

Ramon Crehuet, Josep Maria Bofill, Josep Maria Anglada

Journal:

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

Year:

2002

Language:

english

File:

PDF, 205 KB

english, 2002

50

Generalized reaction-path Hamiltonian dynamics

Javoer González, Xavier Giménez, Josep Maria Bofill

Journal:

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

Year:

2004

Language:

english

File:

PDF, 320 KB

english, 2004

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски