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Journal of Chemical Theory and Computation
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February 6, 2025
Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM Calculations
Francesca Fasulo, Aarón Terán, Michele Pavone, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
February 15, 2021
First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS<sub>2</sub>/Graphene Interfaces
Arianna Massaro, Adriana Pecoraro, Ana B Muñoz-García, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 12, 2016
Promoting oxygen vacancy formation and p-type conductivity in SrTiO<sub>3</sub>via alkali metal doping: a first principles study
Leonardo Triggiani, Ana B Muñoz-García, Angela Agostiano, et al.
The Journal of Physical Chemistry. B
|
August 18, 2006
Evidence of variable H-bond network for nitroxide radicals in protic solvents
Michele Pavone, Atte Sillanpää, Paola Cimino, et al.
ACS Energy Letters
|
March 20, 2025
Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes
Aniello Langella, Arianna Massaro, Ana B Muñoz-García, et al.
The Journal of Physical Chemistry. B
|
July 5, 2007
Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach
Michele Pavone, Paola Cimino, Orlando Crescenzi, et al.
Chemical Communications (Cambridge, England)
|
April 11, 2023
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites
Adriana Pecoraro, Francesca Fasulo, Michele Pavone, et al.
The Journal of Physical Chemistry. A
|
February 20, 2015
Correction to "Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals"
Ting Tan, Michele Pavone, David B Krisiloff, et al.
Journal of Chemical Theory and Computation
|
July 11, 2023
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations
Francesca Fasulo, Arianna Massaro, Ana B Muñoz-García, et al.
Virchows Archiv : an International Journal of Pathology
|
June 9, 2004
Handling and pathology reporting of specimens with carcinoma of the urinary bladder, ureter, and renal pelvis. A joint proposal of the European Society of Uropathology and the Uropathology Working Group
Antonio Lopez-Beltran, Pier Francesco Bassi, Michele Pavone-Macaluso, et al.
Page
of 16
Search research articles
Search
Showing results (31-40 of 153) with videos related to
Sort By:
Page
of 16
Journal of Chemical Theory and Computation
|
February 6, 2025
Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM Calculations
Francesca Fasulo, Aarón Terán, Michele Pavone, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
February 15, 2021
First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS<sub>2</sub>/Graphene Interfaces
Arianna Massaro, Adriana Pecoraro, Ana B Muñoz-García, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 12, 2016
Promoting oxygen vacancy formation and p-type conductivity in SrTiO<sub>3</sub>via alkali metal doping: a first principles study
Leonardo Triggiani, Ana B Muñoz-García, Angela Agostiano, et al.
The Journal of Physical Chemistry. B
|
August 18, 2006
Evidence of variable H-bond network for nitroxide radicals in protic solvents
Michele Pavone, Atte Sillanpää, Paola Cimino, et al.
ACS Energy Letters
|
March 20, 2025
Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes
Aniello Langella, Arianna Massaro, Ana B Muñoz-García, et al.
The Journal of Physical Chemistry. B
|
July 5, 2007
Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach
Michele Pavone, Paola Cimino, Orlando Crescenzi, et al.
Chemical Communications (Cambridge, England)
|
April 11, 2023
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites
Adriana Pecoraro, Francesca Fasulo, Michele Pavone, et al.
The Journal of Physical Chemistry. A
|
February 20, 2015
Correction to "Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals"
Ting Tan, Michele Pavone, David B Krisiloff, et al.
Journal of Chemical Theory and Computation
|
July 11, 2023
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations
Francesca Fasulo, Arianna Massaro, Ana B Muñoz-García, et al.
Virchows Archiv : an International Journal of Pathology
|
June 9, 2004
Handling and pathology reporting of specimens with carcinoma of the urinary bladder, ureter, and renal pelvis. A joint proposal of the European Society of Uropathology and the Uropathology Working Group
Antonio Lopez-Beltran, Pier Francesco Bassi, Michele Pavone-Macaluso, et al.
Page
of 16