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Revealing the electronic properties of the B-B bond: the bis-catecholato diboron molecule

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (41), p.23517-23525

2021

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Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (11), p.2885-2894

2012

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Time dependent density functional theory of core electrons excitations

Chemical physics letters, 2003-05, Vol.373 (1), p.115-123

2003

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N1s and C1s Near-Edge X‑ray Absorption Fine Structure Spectra of Model Systems for Pyridine on Si(100): A DFT Simulation

Journal of physical chemistry. C, 2014-01, Vol.118 (2), p.1049-1061

2014

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S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties

Journal of physical chemistry. C, 2020-07, Vol.124 (27), p.14510-14520

2020

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S2p core level spectroscopy of short chain oligothiophenes

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244301-244301

2017

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Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

The Journal of chemical physics, 2005-06, Vol.122 (23), p.234301-234301

2005

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Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-11, Vol.122 (44), p.8745-8761

2018

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Study of the electronic structure of short chain oligothiophenes

The Journal of chemical physics, 2017-02, Vol.146 (5), p.054303-054303

2017

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Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane

The Journal of chemical physics, 2005-06, Vol.122 (24), p.244303-244303

2005

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Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study

Journal of physical chemistry. C, 2012-09, Vol.116 (35), p.18910-18919

2012

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Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2

Surface science, 2011-03, Vol.605 (5-6), p.500-505

2011

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Convergence of the multicenter B-spline DFT approach for the continuum

Chemical physics, 2002-01, Vol.276 (1), p.25-43

2002

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X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations

The journal of physical chemistry. B, 2006-05, Vol.110 (20), p.9899-9907

2006

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Optical Excitations of Gold Nanoparticles: A Quantum Chemical Scalar Relativistic Time Dependent Density Functional Study

Journal of physical chemistry. C, 2007-08, Vol.111 (32), p.11862-11871

2007

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Theoretical study of sulfur L-edge XANES of thiol protected gold nanoparticles

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (2), p.48-487

2011

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Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane

The Journal of chemical physics, 2004-02, Vol.120 (7), p.3284-3296

2004

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X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-03, Vol.113 (12), p.2914-2925

2009

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Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

Chemical physics letters, 2005-11, Vol.416 (1-3), p.56-63

2005

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C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

The Journal of chemical physics, 2012-04, Vol.136 (13), p.134308-134308-11

2012

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Theoretical Study on the X-ray Absorption at the Sulfur K-Edge in Gold Nanoparticles Protected by Thiolates

Journal of physical chemistry. C, 2009-08, Vol.113 (33), p.14844-14851

2009

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Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: a relativistic time dependent density functional study

The Journal of chemical physics, 2008-04, Vol.128 (13), p.134307-134307

2008

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Time dependent density functional study of the photoionization dynamics of SF6

The Journal of chemical physics, 2006-03, Vol.124 (11), p.114306-114306

2006

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Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides

The journal of physical chemistry. B, 2005-05, Vol.109 (20), p.10332-10340

2005

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S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110) : a TDDFT simulation

Physical chemistry chemical physics : PCCP, 2009-02, Vol.11 (8), p.1146-1151

2009

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Revealing the electronic properties of the B-B bond: the bis-catecholato diboron molecule

Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges

Time dependent density functional theory of core electrons excitations

N1s and C1s Near-Edge X‑ray Absorption Fine Structure Spectra of Model Systems for Pyridine on Si(100): A DFT Simulation

S 2p and P 2p Core Level Spectroscopy of PPT Ambipolar Material and Its Building Block Moieties

S2p core level spectroscopy of short chain oligothiophenes

Time-dependent density-functional theory for molecular photoionization with noniterative algorithm and multicenter B-spline basis set: CS2 and C6H6 case studies

Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies

Study of the electronic structure of short chain oligothiophenes

Valence photoionization dynamics in circular dichroism of chiral free molecules: the methyl-oxirane

Density Functional Theory Simulation of NEXAFS Spectra of Molecules Adsorbed on Surfaces: C2H4 on Si(100) Case Study

Computational investigation of the L2,3-edge spectra of bulk and (110) surface of rutile TiO2

Convergence of the multicenter B-spline DFT approach for the continuum

X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations

Optical Excitations of Gold Nanoparticles: A Quantum Chemical Scalar Relativistic Time Dependent Density Functional Study

Theoretical study of sulfur L-edge XANES of thiol protected gold nanoparticles

Density functional study on the circular dichroism of photoelectron angular distribution from chiral derivatives of oxirane

X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study

Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

Theoretical Study on the X-ray Absorption at the Sulfur K-Edge in Gold Nanoparticles Protected by Thiolates

Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: a relativistic time dependent density functional study

Time dependent density functional study of the photoionization dynamics of SF6

Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides

S K-edge NEXAFS spectra of model systems for SO2 on TiO2 (110) : a TDDFT simulation

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