Pendás, Ángel Martín: search on Z-Library

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1

Quantum Chemical Topology as a Theory of Open Quantum Systems

Martín Pendás, Angel, Francisco, Evelio

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 2.00 MB

english, 2018

2

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-HB Datasets for Noncovalent Interactions

Suarez, Dimas, Díaz, Natalia, Martín Pendás, Angel, Francisco, Evelio

Journal:

Year:

2018

Language:

english

File:

PDF, 3.75 MB

english, 2018

3

DFT performance in the IQA energy partition of small water clusters

Jiménez-Grávalos, Fernando, Casals-Sainz, José Luis, Francisco, Evelio, Rocha-Rinza, Tomás, Martín Pendás, Ángel, Guevara-Vela, José Manuel

Journal:

Theoretica Chimica Acta

Year:

2020

Language:

english

File:

PDF, 3.14 MB

english, 2020

4

Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes

Popov, Alexey A., Avdoshenko, Stas M., Pendás, Angel Martín, Dunsch, Lothar

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 4.43 MB

english, 2012

5

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

Holguín-Gallego, Fernando José, Chávez-Calvillo, Rodrigo, García-Revilla, Marco, Francisco, Evelio, Pendás, Ángel Martín, Rocha-Rinza, Tomás

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 338 KB

english, 2016

6

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

Romero-Montalvo, Eduardo, Guevara-Vela, José Manuel, Costales, Aurora, Pendas, Angel Martin, Rocha-Rinza, Tomás

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 6.82 MB

english, 2016

7

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

Casals-Sainz, José Luis, Jiménez-Grávalos, Fernando, Costales, Aurora, Francisco, Evelio, Martín Pendás, Angel

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 5.27 MB

english, 2017

8

The cohesin subunit RAD21L functions in meiotic synapsis and exhibits sexual dimorphism in fertility

Herrán, Yurema, Gutiérrez-Caballero, Cristina, Sánchez-Martín, Manuel, Hernández, Teresa, Viera, Alberto, Barbero, José Luis, de Álava, Enrique, de Rooij, Dirk G, Suja, José Ángel, Llano, Elena, Pendá

Journal:

The EMBO Journal

Year:

2011

Language:

english

File:

PDF, 3.02 MB

english, 2011

9

Decoding real space bonding descriptors in valence bond language

Martín Pendás, Ángel, Francisco, Evelio

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.31 MB

english, 2018

10

An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor

Pendás, Ángel Martín, Guevara-Vela, José Manuel, Crespo, Daniel Menéndez, Costales, Aurora, Francisco, Evelio

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 555 KB

english, 2017

11

Tetrel Interactions from an Interacting Quantum Atoms Perspective

Casals-Sainz, José Luis, Castro, Aurora Costales, Francisco, Evelio, Pendás, Ángel Martín

Journal:

Year:

2019

Language:

english

File:

PDF, 1.72 MB

english, 2019

12

Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)

Casalz-Sainz, José Luis, Guevara-Vela, José Manuel, Francisco, Evelio, Rocha-Rinza, Tomás, Martín Pendás, Ángel

Journal:

Year:

2017

File:

PDF, 1.15 MB

2017

13

Partition of electronic excitation energies: the IQA/EOM-CCSD method

Fernández-Alarcón, Alberto, Casals-Sainz, José Luis, Guevara-Vela, José Manuel, Costales, Aurora, Francisco, Evelio, Martín Pendás, Ángel, Rocha-Rinza, Tomás

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 871 KB

2019

14

Structural effects of trifluoromethylation and fluorination in gold(I) BIPHEP fluorothiolates

Moreno-Alcántar, Luis Guillermo, Guevara-Vela, José Manuel, Delgadillo-Ruíz, Rafael, Rocha-Rinza, Tomás, Martín Pendás, Angel, Flores-Alamo, Marcos, Torrens, Hugo

Journal:

New Journal of Chemistry

Year:

2017

Language:

english

File:

PDF, 1.22 MB

english, 2017

15

The rotational barrier of ethane and some of its hexasubstituted derivatives in terms of the forces acting on the electron distribution

Cortés-Guzmán, Fernando, Cuevas, Gabriel, Martín Pendás, Ángel, Hernández-Trujillo, Jesús

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.38 MB

english, 2015

16

Where does electron correlation lie? Some answers from a real space partition

Martin Pendas, Angel, Casals-Sainz, José Luis, Guevara-Vela, José Manuel, Francisco, Evelio, Rocha-Rinza, Tomás

Journal:

Year:

2017

Language:

english

File:

PDF, 1.05 MB

english, 2017

17

Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions

Jiménez-Grávalos, Fernando, Díaz, Natalia, Francisco, Evelio, Martín-Pendás, Angel, Suarez, Dimas

Journal:

Year:

2018

Language:

english

File:

PDF, 2.38 MB

english, 2018

18

π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold( i )

Moreno-Alcántar, Guillermo, Hess, Kristopher, Guevara-Vela, José Manuel, Rocha-Rinza, Tomás, Martín Pendás, Ángel, Flores-Álamo, Marcos, Torrens, Hugo

Journal:

Dalton Transactions

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

19

H-bond weakening through π systems: Resonance-Impaired Hydrogen Bonds (RIHB)

Guevara-Vela, José Manuel, Romero-Montalvo, Eduardo, del Río-Lima, Alejandra, Martín Pendás, Ángel, Hernández-Rodríguez, Marcos, Rocha Rinza, Tomás

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 3.85 MB

english, 2017

20

DFT performance in the IQA energy partition of small water clusters

Jiménez-Grávalos, Fernando, Casals-Sainz, José Luis, Francisco, Evelio, Rocha-Rinza, Tomás, Martín Pendás, Ángel, Guevara-Vela, José Manuel

Journal:

Theoretica Chimica Acta

Year:

2020

File:

PDF, 3.14 MB

2020

21

Bond Order Densities in Real Space

Casals-Sainz, José Luis, Fernández-Alarcón, Alberto, Francisco, Evelio, Costales, Aurora, Martín Pendás, Angel

Journal:

Journal of Physical Chemistry A

Year:

2019

File:

PDF, 4.51 MB

2019

22

Chemical Bonding in Group III Nitrides

Costales, Aurora, Blanco, Miguel A., Martín Pendás, Ángel, Kandalam, Anil K., Pandey, Ravindra

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

23

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

Bartashevich, Ekaterina V., Pendás, Ángel Martín, Tsirelson, Vladimir G.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

24

Halogen bonds in clathrate cages: A real space perspective

Guevara-Vela, José Manuel, Ochoa-Resendiz, David, Costales, Aurora, Hernández-Lamoneda, Ramón, Martin Pendas, Angel

Journal:

Year:

2018

Language:

english

File:

PDF, 3.23 MB

english, 2018

25

Mimicking Enzymes: Asymmetric Induction inside a Carbamate–Based Steroidal Cleft

Concellón, Carmen, Martín, Judith, Gallegos, Miguel, Fanjul-Mosteirín, Noé, Costales, Aurora, Pendás, Ángel Martín, del Amo, Vicente

Journal:

Organic Letters

Year:

2019

Language:

english

File:

PDF, 922 KB

english, 2019

26

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

Gil-Guerrero, Sara, Peña-Gallego, Ángeles, Ramos-Berdullas, Nicolás, Martín Pendás, Ángel, Mandado, Marcos

Journal:

Year:

2019

Language:

english

File:

PDF, 1.31 MB

english, 2019

27

Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations

Baranov, Alexey I., Martín Pendás, Ángel

Journal:

Theoretica Chimica Acta

Year:

2017

Language:

english

File:

PDF, 906 KB

english, 2017

28

On electrostatics, covalency, and chemical dashes: physical interactions versus chemical bonds

Martin Pendas, Angel, Casals-Sainz, José Luis, Francisco, Evelio

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.26 MB

english, 2018

29

Corrigendum: Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB)

Guevara-Vela, José Manuel, Romero-Montalvo, Eduardo, del Río-Lima, Alejandra, Martín Pendás, Ángel, Hernández-Rodríguez, Marcos, Rocha Rinza, Tomás

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 228 KB

english, 2018

30

Hydrogen bond cooperativity and anticooperativity within the water hexamer disclosed by quantum chemical topology

Guevara-Vela, José Manuel, Romero-Montalvo, Eduardo, Mora-Gómez, Víctor Arturo, Chávez-Calvillo, Rodrigo, García-Revilla, Marco, Francisco, Evelio, Martín Pendás, Ángel, Rocha-Rinza, Tomás

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 6.57 MB

english, 2016

31

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

Ruiz, Isela, Matito, Eduard, Holguín-Gallego, Fernando José, Francisco, Evelio, Martín Pendás, Ángel, Rocha-Rinza, Tomás

Journal:

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

Year:

2016

Language:

english

File:

PDF, 908 KB

english, 2016

32

Real space in situ bond energies: toward a consistent energetic definition of bond strength

Menéndez-Crespo, Daniel, Costales, Aurora, Francisco, Evelio, Martin Pendas, Angel

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.49 MB

english, 2018

33

Chemical bonding from the statistics of the electron distribution

Martin Pendas, Angel, Francisco, Evelio

Journal:

Year:

2019

Language:

english

File:

PDF, 1.28 MB

english, 2019

34

Decay rate of correlated real space delocalization measures: insights into chemical bonding and Mott transitions from Hydrogen chains

Gallo-Bueno, Alfonso, Kohout, Miroslav, Martín Pendás, Angel

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 352 KB

english, 2016

35

Partition of electronic excitation energies: the IQA/EOM-CCSD method

Fernández-Alarcón, Alberto, Casals-Sainz, José Luis, Guevara-Vela, José Manuel, Costales, Aurora, Francisco, Evelio, Martín Pendás, Ángel, Rocha-Rinza, Tomás

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 871 KB

english, 2019

36

Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program

Víctor Luaña, Angel Martín Pendás, JoséManuel Recio, Evelio Francisco, Margarita Bermejo

Journal:

Computer Physics Communications

Year:

1993

Language:

english

File:

PDF, 2.28 MB

english, 1993

37

Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds

Bartashevich, Ekaterina, Troitskaya, Elena, Pendás, Ángel Martín, Tsirelson, Vladimir

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 585 KB

english, 2015

38

How electronic excitation can be used to inhibit some mechanisms associated to substituent effects

Ferro Costas, David, Francisco, Evelio, Martín Pendás, Ángel, Mosquera Castro, Ricardo A.

Journal:

Year:

2016

Language:

english

File:

PDF, 1.07 MB

english, 2016

39

Stability and trans influence in fluorinated gold(I) coordination compounds

Moreno-Alcántar, Luis Guillermo, Hernández-Toledo, Hugo, Guevara-Vela, José Manuel, Rocha-Rinza, Tomás, Martín Pendás, Ángel, Flores-Álamo, Marcos, Torrens, Hugo

Journal:

European Journal of Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 1.66 MB

english, 2018

40

A Chemical Theory of Topological Insulators

Contreras García, Julia, Martín Pendás, Ángel, Pinilla, Fernanda, Mella, Jose, Cardenas, Carlos A, Muñoz, Francisco

Journal:

Chemical Communications

Year:

2019

Language:

english

File:

PDF, 2.50 MB

english, 2019

41

A Chemical Theory of Topological Insulators

Contreras García, Julia, Martín Pendás, Ángel, Pinilla, Fernanda, Mella, Jose, Cardenas, Carlos A, Muñoz, Francisco

Journal:

Chemical Communications

Year:

2019

File:

PDF, 2.50 MB

2019

42

Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”

Pendás, Ángel Martín, Contreras-García, Julia

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 188 KB

english, 2015

43

Revitalizing the concept of bond order through delocalization measures in real space

Outeiral, Carlos, Vincent, Mark A., Martín Pendás, Ángel, Popelier, Paul L. A.

Journal:

Chemical Science

Year:

2018

Language:

english

File:

PDF, 1.01 MB

english, 2018

44

Quantitative electron delocalization in solids from maximally localized Wannier functions

Otero-de-la-Roza, Alberto, Martín Pendás, Angel, Johnson, Erin R

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.68 MB

english, 2018

45

ChemInform Abstract: Chemical Bonding in Group III Nitrides.

Aurora Costales, Miguel A. Blanco, Angel Martin Pendas, Anil K. Kandalam, Ravindra Pandey

Journal:

Year:

2002

File:

PDF, 23 KB

2002

46

Exotic bonding regimes uncovered in excited states

Casals-Sainz, José Luis, Jara-Cortés, Jesús, Hernández-Trujillo, Jesús, Francisco, Evelio, Martin Pendas, Angel

Journal:

Chemistry - A European Journal

Year:

2019

Language:

english

File:

PDF, 1.19 MB

english, 2019

47

ChemInform Abstract: Bonding Between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullerenes

Popov, Alexey A., Avdoshenko, Stas M., Pendas, Angel Martin, Dunsch, Lothar

Journal:

Year:

2012

File:

PDF, 19 KB

2012

48

One-electron images in real space: Natural adaptive orbitals

Menéndez, Marcos, Álvarez Boto, Roberto, Francisco, Evelio, Martín Pendás, Ángel

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 707 KB

english, 2015

49

Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes

Ferro-Costas, David, Francisco, Evelio, Pendás, Ángel Martín, Mosquera, Ricardo A.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.74 MB

english, 2015

50

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

Guevara-Vela, José Manuel, Romero-Montalvo, Eduardo, Costales, Aurora, Pendas, Angel Martin, Rocha-Rinza, Tomás

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.94 MB

english, 2016

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