مقالات بحثية تمّ التفويض بإتاحتها للجميع - Julia Contreras-Garcíaمزيد من المعلومات
عدد المقالات البحثية غير المتاحة للجميع في أي موقع: 11
NCIPLOT4: fast, robust, and quantitative analysis of noncovalent interactions
RA Boto, F Peccati, R Laplaza, C Quan, A Carbone, JP Piquemal, ...
Journal of Chemical Theory and Computation 16 (7), 4150-4158, 2020
التفويضات: European Commission, Agence Nationale de la Recherche
Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
X Zheng, M Liu, ER Johnson, J Contreras-García, W Yang
The Journal of chemical physics 137 (21), 2012
التفويضات: Government of Spain
Unravelling protein–DNA interactions at molecular level: a DFT and NCI study
J González, I Baños, I León, J Contreras-García, EJ Cocinero, A Lesarri, ...
Journal of Chemical Theory and Computation 12 (2), 523-534, 2016
التفويضات: Government of Spain
Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding
JP Cerón-Carrasco, H den-Haan, J Peña-García, J Contreras-García, ...
Computational and Theoretical Chemistry 1077, 65-73, 2016
التفويضات: Government of Spain
Steric clash in real space: biphenyl revisited
R Laplaza, RA Boto, J Contreras-García, MM Montero-Campillo
Physical Chemistry Chemical Physics 22 (37), 21251-21256, 2020
التفويضات: Agence Nationale de la Recherche, Government of Spain
Density-functional errors in alkanes: a real-space perspective
ER Johnson, J Contreras-García, W Yang
Journal of Chemical Theory and Computation 8 (8), 2676-2681, 2012
التفويضات: Government of Spain
Alkali Ion Incorporation into V2O5: a Noncovalent Interactions Analysis
V Riffet, J Contreras-Garcıa, J Carrasco, M Calatayud
The Journal of Physical Chemistry C 120 (8), 4259-4265, 2016
التفويضات: Government of Spain
On the recognition of chloride, bromide and nitrate anions by anthracene–squaramide conjugated compounds: a computational perspective
RP Orenha, VB da Silva, GF Caramori, FS de Souza Schneider, ...
New Journal of Chemistry 44 (41), 17831-17839, 2020
التفويضات: Agence Nationale de la Recherche
Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy
AJ Banegas-Luna, J Peña-García, J Contreras-García, H Pérez-Sánchez, ...
Theoretical Chemistry Accounts 138, 1-7, 2019
التفويضات: Government of Spain
Analysis of reactivity from the noncovalent interactions perspective
RA Boto, T Woller, J Contreras-García, I Fernández
التفويضات: Agence Nationale de la Recherche, Government of Spain
In silico design of bio-marker detection fluorescent probes
A Echeverri, C Botuha, T Gómez, E Luppi, J Contreras-García, ...
Physical Chemistry Chemical Physics 25 (42), 28603-28611, 2023
التفويضات: Agence Nationale de la Recherche
عدد المقالات البحثية المتاحة للجميع في موقع ما: 79
Revealing noncovalent interactions
ER Johnson, S Keinan, P Mori-Sánchez, J Contreras-García, AJ Cohen, ...
Journal of the American Chemical Society 132 (18), 6498-6506, 2010
التفويضات: US National Institutes of Health
NCIPLOT: a program for plotting noncovalent interaction regions
J Contreras-García, ER Johnson, S Keinan, R Chaudret, JP Piquemal, ...
Journal of chemical theory and computation 7 (3), 625-632, 2011
التفويضات: US National Institutes of Health
Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions
J Contreras-García, W Yang, ER Johnson
The Journal of Physical Chemistry A 115 (45), 12983-12990, 2011
التفويضات: US National Institutes of Health, Government of Spain
Revealing non-covalent interactions in solids: NCI plots revisited
A Otero-De-La-Roza, ER Johnson, J Contreras-García
Physical Chemistry Chemical Physics 14 (35), 12165-12172, 2012
التفويضات: Government of Spain
Tuning azoheteroarene photoswitch performance through heteroaryl design
J Calbo, CE Weston, AJP White, HS Rzepa, J Contreras-García, ...
Journal of the American Chemical Society 139 (3), 1261-1274, 2017
التفويضات: UK Engineering and Physical Sciences Research Council, Government of Spain
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
AM Virshup, J Contreras-García, P Wipf, W Yang, DN Beratan
Journal of the American Chemical Society 135 (19), 7296-7303, 2013
التفويضات: US National Institutes of Health
Revealing non‐covalent interactions in molecular crystals through their experimental electron densities
G Saleh, C Gatti, L Lo Presti, J Contreras‐García
Chemistry–A European Journal 18 (48), 15523-15536, 2012
التفويضات: US National Institutes of Health, Danish National Research Foundation …
New way for probing bond strength
J Klein, H Khartabil, JC Boisson, J Contreras-García, JP Piquemal, ...
The Journal of Physical Chemistry A 124 (9), 1850-1860, 2020
التفويضات: European Commission
A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
J Contreras-García, RA Boto, F Izquierdo-Ruiz, I Reva, T Woller, M Alonso
Theoretical Chemistry Accounts 135, 1-14, 2016
التفويضات: National Fund for Scientific Research, Belgium, Research Foundation …
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