Leonardo Bernasconi - Publications, H-index & Citations

Leonardo Bernasconi

University of Pittsburgh

24H指数

78论文数

1.9K被引数

收录论文 29

发表时间

Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions

NANOMATERIALS

IF4.3

2023-06-13

OAAI

Achar, Siddarth K.; Bernasconi, Leonardo; Johnson, J. Karl

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

ACS APPLIED MATERIALS & INTERFACES

IF8.2

2023-05-16

OAAI

Achar, Siddarth K. K.; Bernasconi, Leonardo; DeMaio, Ruby I. I.; Howard, Katlyn R. R.; Johnson, J. Karl

Entropic influence on the generation of Fe(iv)O species at mononuclear Fe(ii) sites in metal-organic frameworks

CATALYSIS SCIENCE & TECHNOLOGY

IF4.2

2023-01-01

PREAI

Saiz, Fernan; Bernasconi, Leonardo

Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-06-02

PREAI

Achar, Siddarth K.; Wardzala, Jacob J.; Bernasconi, Leonardo; Zhang, Linfeng; Johnson, J. Karl

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-04-13

OAAI

Dumi, Amanda; Upadhyay, Shiv; Bernasconi, Leonardo; Shin, Hyeondeok; Benali, Anouar; Jordan, Kenneth D.

Catalytic properties of the ferryl ion in the solid state: a computational review

CATALYSIS SCIENCE & TECHNOLOGY

IF4.2

2022-01-01

PREAI

Saiz, Fernan; Bernasconi, Leonardo

Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2021-01-13

OAAI

Fu, Yue; Bernasconi, Leonardo; Liu, Peng

Neutron Scattering Techniques for Studying Metal Complexes in Aqueous Solution

ACS OMEGA

IF4.3

2021-01-05

OAAI

Scalambra, Franco; Imberti, Silvia; Holzmann, Nicole; Bernasconi, Leonardo; Romerosa, Antonio

Unveiling the catalytic potential of the Fe(iv)oxo species for the oxidation of hydrocarbons in the solid state

CATALYSIS SCIENCE & TECHNOLOGY

IF4.2

2021-01-01

OAAI

Saiz, Fernan; Bernasconi, Leonardo

Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2020-10-29

OAAI

Zivkovic, Aleksandar; de Leeuw, Nora H.; Searle, Barry G.; Bernasconi, Leonardo

Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcohols

ACS CATALYSIS

IF13.1

2018-03-21

OAAI

Scalambra, Franco; Holzmann, Nicole; Bernasconi, Leonardo; Imberti, Silvia; Romerosa, Antonio

Catalytic Oxidation of Water with High-Spin Iron(IV)-Oxo Species: Role of the Water Solvent

ACS CATALYSIS

IF13.1

2017-05-15

OAAI

Bernasconi, Leonardo; Kazaryan, Andranik; Belanzoni, Paola; Baerends, Evert Jan

Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2015-06-03

OAAI

Webster, R.; Bernasconi, L.; Harrison, N. M.

The hydration of formic acid and acetic acid

JOURNAL OF MOLECULAR LIQUIDS

IF5.2

2015-05-01

OAAI

Soffientini, Stefano; Bernasconi, Leonardo; Imberti, Silvia

Electronic and Optical Structure of Wurtzite CuInS2

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2014-06-23

OAAI

Tomic, Stanko; Bernasconi, Leonardo; Searle, Barry G.; Harrison, Nicholas M.

Study of the interaction of water with the aqua-soluble dimeric complex [RuCp(PTA)2-μ-CN-1κC:2κ2N-RuCp(PTA)2](CF3SO3) (PTA=1,3,5-triaza-7-phosphaadamantane) by neutron and X-ray diffraction in solution

CHEMICAL COMMUNICATIONS

IF4.2

2014-01-01

PREAI

Serrano-Ruiz, Manuel; Imberti, Silvia; Bernasconi, Leonardo; Jadagayeva, Nazira; Scalambra, Franco; Romerosa, Antonio

A Frontier Orbital Study with ab Initio Molecular Dynamics of the Effects of Solvation on Chemical Reactivity: Solvent-Induced Orbital Control in FeO-Activated Hydroxylation Reactions

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2013-06-07

PREAI

Bernasconi, Leonardo; Baerends, Evert Jan

Simulating the Pyrolysis of Polyazides: a Mechanistic Case Study of the [P(N3)6]- Anion

INORGANIC CHEMISTRY

IF4.7

2013-01-28

PREAI

Domene, Carmen; Portius, Peter; Fowler, Patrick W.; Bernasconi, Leonardo

First-principles optical response of semiconductors and oxide materials

PHYSICAL REVIEW B

IF3.7

2011-05-31

OAAI

Bernasconi, Leonardo; Tomic, Stanko; Ferrero, Mauro; Rerat, Michel; Orlando, Roberto; Dovesi, Roberto; Harrison, Nicholas M.

Statistical average of model orbital potentials for extended systems: Calculation of the optical absorption spectrum of liquid water

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2010-05-13

PREAI

Bernasconi, Leonardo

研究方向