Chemistry
Listando 46 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article
Questioning the orbital picture of magnetic spin coupling: a real space alternative
Martin Pendas, A.; Francisco, E.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2021)
DOI /
10.1039/d1cp03485e
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46
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0
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0
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0
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Article
Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer
Fernandez-Alarcon, Alberto; Guevara-Vela, Jose Manuel; Casals-Sainz, Jose Luis; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel; Rocha Rinza, Tomas
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2020)
DOI /
10.1002/chem.202002854
Mentions
21
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Article
Partition of electronic excitation energies: the IQA/EOM-CCSD method
Fernandez-Alarcon, Alberto; Luis Casals-Sainz, Jose; Manuel Guevara-Vela, Jose; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel; Rocha-Rinza, Tomas
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2019)
DOI /
10.1039/c9cp00530g
Green submitted
Mentions
30
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Article
Revitalizing the concept of bond order through delocalization measures in real space
Outeiral, Carlos; Vincent, Mark A.; Martin Pendas, Angel; Popelier, Paul L. A.
CHEMICAL SCIENCE
2041-6520 (2018)
DOI /
10.1039/c8sc01338a
Green published, Gold, Green submitted
Mentions
8
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0
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Article
Decoding real space bonding descriptors in valence bond language
Martin Pendas, A.; Francisco, E.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp01519h
Green submitted
Mentions
5
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0
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0
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Article
A chemical theory of topological insulators
Martin Pendas, Angel; Contreras-Garcia, Julia; Pinilla, Fernanda; Mella, Jose D.; Cardenas, Carlos; Munoz, Francisco
CHEMICAL COMMUNICATIONS
1359-7345 (2019)
DOI /
10.1039/c9cc04054d
Green submitted
Mentions
19
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0
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Article
Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions
Carpio-Martinez, Pablo; Barquera-Lozada, Jose E.; Pendas, Angel Martin; Cortes-Guzman, Fernando
CHEMPHYSCHEM
1439-4235 (2019)
DOI /
10.1002/cphc.201900769
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13
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Article
On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds
Martin Pendas, Angel; Luis Casals-Sainz, Jose; Francisco, Evelio
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2019)
DOI /
10.1002/chem.201804160
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12
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Article
On the strength of hydrogen bonding within water clusters on the coordination limit
Castor-Villegas, Victor Manuel; Guevara-Vela, Jose Manuel; Vallejo Narvaez, Wilmer E.; Martin Pendas, Angel; Rocha-Rinza, Tomas; Fernandez-Alarcon, Alberto
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2020)
DOI /
10.1002/jcc.26391
Mentions
13
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Article
Stronger-together: the cooperativity of aurophilic interactions
Manuel Guevara-Vela, Jose; Hess, Kristopher; Rocha-Rinza, Tomas; Martin Pendas, Angel; Flores-Alamo, Marcos; Moreno-Alcantar, Guillermo
CHEMICAL COMMUNICATIONS
(2021)
DOI /
10.1039/d1cc05241a
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12
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Article
The bifunctional catalytic role of water clusters in the formation of acid rain
Romero-Montalvo, Eduardo; Manuel Guevara-Vela, Jose; Vallejo Narvaez, Wilmer Esteban; Costales, Aurora; Martin Pendas, Angel; Hernandez-Rodriguez, Marcos; Rocha-Rinza, Tomas
CHEMICAL COMMUNICATIONS
1359-7345 (2017)
DOI /
10.1039/c6cc09616f
Mentions
10
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0
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Article
Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**
Gallegos, Miguel; Costales, Aurora; Pendas, Angel Martin
CHEMPHYSCHEM
1439-4235 (2021)
DOI /
10.1002/cphc.202000975
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12
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0
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Article
Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength
Menendez-Crespo, Daniel; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2018)
DOI /
10.1002/chem.201800979
Mentions
10
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Article
A first step towards quantum energy potentials of electron pairs
Munarriz, Julen; Laplaza, Ruben; Martin Pendas, A.; Contreras-Garcia, Julia
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2019)
DOI /
10.1039/c8cp07509c
Green accepted
Mentions
10
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0
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Article
Challenging the electrostatic sigma-hole picture of halogen bonding using minimal models and the interacting quantum atoms approach
Jimenez-Gravalos, Fernando; Gallegos, Miguel; Martin Pendas, Angel; Novikov, Alexander S.
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2021)
DOI /
10.1002/jcc.26488
Mentions
10
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0
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0
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Article
Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning
Francisco, Evelio; Costales, Aurora; Menendez-Herrero, Maria; Martin Pendas, Angel
JOURNAL OF PHYSICAL CHEMISTRY A
1089-5639 (2021)
DOI /
10.1021/acs.jpca.1c01689
Mentions
9
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0
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Article
Quantum Chemical Topology as a Theory of Open Quantum Systems
Martin Pendas, A.; Francisco, E.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2019)
DOI /
10.1021/acs.jctc.8b01119
Mentions
10
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0
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Article
Dative and Electron-Sharing Bonding in C2F4
Andrada, Diego M.; Luis Casals-Sainz, Jose; Martin Pendas, Angel; Frenking, Gernot
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2018)
DOI /
10.1002/chem.201800680
Green submitted
Mentions
9
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0
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0
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Article
Where Does Electron Correlation Lie? Some Answers from a Real Space Partition
Luis Casalz-Sainz, Jose; Manuel Guevara-Vela, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel
CHEMPHYSCHEM
1439-4235 (2017)
DOI /
10.1002/cphc.201700940
Mentions
12
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0
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Article
Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination
Moreno-Alcantar, Guillermo; Turcio-Garcia, Luis; Guevara-Vela, Jose M.; Romero-Montalvo, Eduardo; Rocha-Rinza, Tomas; Martin Pendas, Angel; Flores-Alamo, Marcos; Torrens, Hugo
INORGANIC CHEMISTRY
0020-1669 (2020)
DOI /
10.1021/acs.inorgchem.9b03131
Mentions
10
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0
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Article
Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions
Otero-de-la-Roza, A.; Pendas, Angel Martin; Johnson, Erin R.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2018)
DOI /
10.1021/acs.jctc.8b00549
Mentions
8
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0
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Review
Chemical Bonding from the Statistics of the Electron Distribution
Martin Pendas, Angel; Francisco, Evelio
CHEMPHYSCHEM
1439-4235 (2019)
DOI /
10.1002/cphc.201900641
Green submitted
Mentions
5
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0
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0
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Article
DFT performance in the IQA energy partition of small water clusters
Jimenez-Gravalos, Fernando; Luis Casals-Sainz, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel; Manuel Guevara-Vela, Jose
THEORETICAL CHEMISTRY ACCOUNTS
1432-881X (2020)
DOI /
10.1007/s00214-019-2514-2
Mentions
6
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0
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Review
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
Acke, Guillaume; De Baerdemacker, Stijn; Martin Pendas, Angel; Bultinck, Patrick
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
1759-0876 (2019)
DOI /
10.1002/wcms.1456
Green published, Green submitted
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6
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0
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Article
Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft
Concellon, Carmen; Martin, Judith; Gallegos, Miguel; Fanjul-Mosteirin, Noe; Costales, Aurora; Martin Pendas, Angel; del Amo, Vicente
ORGANIC LETTERS
1523-7060 (2019)
DOI /
10.1021/acs.orglett.9b01170
Green accepted
Mentions
5
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0
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Article
Electron-pair bonding in real space. Is the charge-shift family supported
Luis Casals-Sainz, J.; Jimenez-Gravalos, F.; Francisco, E.; Martin Pendas, A.
CHEMICAL COMMUNICATIONS
1359-7345 (2019)
DOI /
10.1039/c9cc02123j
Green submitted
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5
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0
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Article
Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds
Moreno-Alcantar, Guillermo; Hernandez-Toledo, Hugo; Manuel Guevara-Vela, Jose; Rocha-Rinza, Tomas; Martin Pendas, Angel; Flores-Alamo, Marcos; Torrens, Hugo
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
1434-1948 (2018)
DOI /
10.1002/ejic.201800567
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5
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0
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0
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Article
From quantum fragments to Lewis structures: electron counting in position space
Martin Pendas, A.; Francisco, E.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp04090g
Mentions
3
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0
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Article
An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor
Martin Pendas, Angel; Manuel Guevara-Vela, Jose; Menendez Crespo, Daniel; Costales, Aurora; Francisco, Evelio
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2017)
DOI /
10.1039/c6cp07617c
Green published
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5
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0
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Article
Electronegativity equalization: taming an old problem with new tools
Casals-Sainz, J. Luis; Francisco, E.; Martin Pendas, A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2020)
DOI /
10.1039/d0cp04381h
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6
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0
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0
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Article
The nature of the intermolecular interaction in (H2X)(2) (X = O, S, Se)
Fernandez-Alarcon, Alberto; Guevara-Vela, Jose Manuel; Casals-Sainz, Jose Luis; Francisco, Evelio; Costales, Aurora; Pendas, Angel Martin; Rocha-Rinza, Tomas
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2021)
DOI /
10.1039/d1cp00047k
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5
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0
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0
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Article
Local spin and open quantum systems: clarifying misconceptions, unifying approaches
Martin Pendas, A.; Francisco, E.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2021)
DOI /
10.1039/d0cp05946c
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5
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0
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Efficient implementation of the interacting quantum atoms energy partition of the second-order Moller-Plesset energy
Luis Casals-Sainz, Jose; Manuel Guevara-Vela, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2020)
DOI /
10.1002/jcc.26169
Mentions
3
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0
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Article
Real space bond orders are energetic descriptors
Martin Pendas, A.; Francisco, E.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp02485e
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3
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0
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Article
Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions
Suarez, Dimas; Diaz, Natalia; Francisco, Evelio; Martin Pendas, Angel
CHEMPHYSCHEM
1439-4235 (2018)
DOI /
10.1002/cphc.201701021
Mentions
3
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0
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0
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Article
Interacting Quantum Atoms Method for Crystalline Solids
Crespo, Daniel Menendez; Wagner, Frank Richard; Francisco, Evelio; Pendas, Angel Martin; Grin, Yuri; Kohout, Miroslav
JOURNAL OF PHYSICAL CHEMISTRY A
1089-5639 (2021)
DOI /
10.1021/acs.jpca.1c06574
Hybrid, Green published
Mentions
2
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0
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0
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Article
Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde
Romero-Montalvo, Eduardo; Manuel Guevara-Vela, Jose; Costales, Aurora; Martin Pendas, Angel; Rocha-Rinza, Tomas
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2017)
DOI /
10.1039/c6cp04877c
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3
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0
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0
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Article
pi-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(I)
Moreno-Alcantar, Guillermo; Hess, Kristopher; Manuel Guevara-Vela, Jose; Rocha-Rinza, Tomas; Pendas, Angel Martin; Flores-Alamo, Marcos; Torrens, Hugo
DALTON TRANSACTIONS
1477-9226 (2017)
DOI /
10.1039/c7dt00961e
Mentions
2
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0
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0
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Review
Interacting Quantum Atoms-A Review
Manuel Guevara-Vela, Jose; Francisco, Evelio; Rocha-Rinza, Tomas; Martin Pendas, Angel
MOLECULES
(2020)
DOI /
10.3390/molecules25174028
Gold, Green published
Mentions
1
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0
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Article
Halogen Bonds in Clathrate Cages: A Real Space Perspective
Manuel Guevara-Vela, Jose; Ochoa-Resendiz, David; Costales, Aurora; Hernandez-Lamoneda, Ramon; Martin Pendas, Angel
CHEMPHYSCHEM
1439-4235 (2018)
DOI /
10.1002/cphc.201800474
Green submitted
Mentions
1
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0
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Article
Bond Order Densities in Real Space
Luis Casals-Sainz, Jose; Fernandez-Alarcon, A.; Francisco, Evelio; Costales, Aurora; Martin Pendas, Angel
JOURNAL OF PHYSICAL CHEMISTRY A
1089-5639 (2020)
DOI /
10.1021/acs.jpca.9b10113
Green submitted
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2
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Article
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions
Barrales-Martinez, Cesar; Gutierrez-Oliva, Soledad; Toro-Labbe, Alejandro; Martin Pendas, Angel
CHEMPHYSCHEM
1439-4235 (2021)
DOI /
10.1002/cphc.202100428
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1
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Article
Anti-ohmic single molecule electron transport: is it feasible?
Gil-Guerrero, Sara; Ramos-Berdullas, Nicolas; Martin Pendas, Angel; Francisco, Evelio; Mandado, Marcos
NANOSCALE ADVANCES
2516-0230 (2019)
DOI /
10.1039/c8na00384j
Gold DOAJ
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1
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Article
Implementation of the interacting quantum atom energy decomposition using the CASPT2 method
Jara-Cortes, Jesus; Leal-Sanchez, Edith; Francisco, Evelio; Perez-Pimienta, Jose A.; Martin Pendas, Angel; Hernandez-Trujillo, Jesus
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2021)
DOI /
10.1039/d1cp02837e
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1
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0
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Article
A Multipolar Approach to the Interatomic Covalent Interaction Energy
Francisco, Evelio; Menendez Crespo, Daniel; Costales, Aurora; Martin Pendas, Angel
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2017)
DOI /
10.1002/jcc.24758
Green submitted
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3
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0
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Article
Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools
Luis Casals-Sainz, Jose; Jimenez-Gravalos, Fernando; Costales, Aurora; Francisco, Evelio; Martin Pendas, Angel
JOURNAL OF PHYSICAL CHEMISTRY A
1089-5639 (2018)
DOI /
10.1021/acs.jpca.7b10714
Green submitted
