Lista de obras -

A computational study of oxidation of ruthenium porphyrins via ORu(IV) and ORu(VI)O species

artículo científico publicado en 2006

Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds

Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study

artículo científico publicado en 2010

Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between σ-hole and π-hole complexes

artículo científico publicado en 2018

Anion⋅⋅⋅Anion Attraction in Complexes of MCl3- (M = Zn, Cd, Hg) with CN

scientific article published on 14 April 2020

Atypical calcium coordination number: Physicochemical study, cytotoxicity, DFT calculations and in silico pharmacokinetic characteristics of calcium caffeates

artículo científico publicado en 2009

Blue shifts and unusual intensity changes in the infrared spectra of the enflurane···acetone complexes: spectroscopic and theoretical studies

artículo científico publicado en 2011

Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po)

scientific article published on 13 September 2019

Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions

artículo científico publicado en 2018

Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases

artículo científico publicado en 2020

Doubly chloro bridged dimeric copper(II) complex: magneto-structural correlation and anticancer activity

artículo científico publicado en 2015

Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives ⬇️

artículo científico publicado en 2019

Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

article

Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study

artículo científico publicado en 2011

Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

scientific article published on 07 March 2019

How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously?

artículo científico publicado en 2020

Implications of monomer deformation for tetrel and pnicogen bonds.

artículo científico publicado en 2018

Influence of monomer deformation on the competition between two types of σ-holes in tetrel bonds

scientific article published on 01 May 2019

Metal–organic framework in an l-arginine copper(ii) ion polymer: structure, properties, theoretical studies and microbiological activity

scholarly article in RSC Advances, vol. 5 no. 46, 2015

Noncovalent Bonds between Tetrel Atoms

artículo científico publicado en 2020

On differences between hydrogen bonding and improper blue-shifting hydrogen bonding

artículo científico publicado en 2005

On the Stability of Interactions between Pairs of Anions - Complexes of MCl3 - (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN

artículo científico publicado en 2020

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3

scientific article published on 08 May 2019

On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane

On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes ⬇️

artículo científico publicado el 15 de marzo de 2013

On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond

Pnicogen Bonds Pairing an Anionic Lewis Acid with Neutral and Anionic Bases

artículo científico publicado en 2020

Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes.

artículo científico publicado en 2017

Raman and infrared spectroscopy, DFT calculations, and vibrational assignment of the anticancer agent picoplatin: performance of long-range corrected/hybrid functionals for a platinum(II) complex

article

Regium bonds between Mn clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH3 and HCN

artículo científico publicado en 2018

Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X = F, Cl, Br, I): A correlated Ab initio study

artículo científico publicado en 2002

The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine

artículo científico publicado en 2008

The barrier to internal rotation and electronic effects in para-halogenophenols: theoretical study

The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study

The role of hydrogen bonding in conformational stabilization of 3,5,6- and 3,5-substituted (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related (pyrimidin-2-yl) derivative

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

artículo científico publicado en 2019

Theoretical investigation of the conformation, acidity, basicity and hydrogen bonding ability of halogenated ethers

artículo científico publicado en 2010

Theoretical investigation of the halogen bonded complexes between carbonyl bases and molecular chlorine

artículo científico publicado en 2015

Theoretical studies of the interaction between enflurane and water

artículo científico publicado en 2012

Triel-Bonded Complexes between TrR3 (Tr=B, Al, Ga; R=H, F, Cl, Br, CH3 ) and Pyrazine

scientific article published on 10 October 2018

Using mechanistic and computational studies to explain ligand effects in the palladium-catalyzed aerobic oxidation of alcohols

artículo científico publicado en 2005

Lista de obras de

A computational study of oxidation of ruthenium porphyrins via ORu(IV) and ORu(VI)O species

Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds

Adenine ribbon stabilized by Watson-Crick and Hoogsteen hydrogen bonds: WFT and DFT study

Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between σ-hole and π-hole complexes

Anion⋅⋅⋅Anion Attraction in Complexes of MCl3- (M = Zn, Cd, Hg) with CN

Atypical calcium coordination number: Physicochemical study, cytotoxicity, DFT calculations and in silico pharmacokinetic characteristics of calcium caffeates

Blue shifts and unusual intensity changes in the infrared spectra of the enflurane···acetone complexes: spectroscopic and theoretical studies

Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po)

Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions

Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases

Doubly chloro bridged dimeric copper(II) complex: magneto-structural correlation and anticancer activity

Dual Geometry Schemes in Tetrel Bonds: Complexes between TF₄ (T = Si, Ge, Sn) and Pyridine Derivatives ⬇️

Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study

Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously?

Implications of monomer deformation for tetrel and pnicogen bonds.

Influence of monomer deformation on the competition between two types of σ-holes in tetrel bonds

Metal–organic framework in an l-arginine copper(ii) ion polymer: structure, properties, theoretical studies and microbiological activity

Noncovalent Bonds between Tetrel Atoms

On differences between hydrogen bonding and improper blue-shifting hydrogen bonding

On the Stability of Interactions between Pairs of Anions - Complexes of MCl3 - (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3

On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane

On the nature of unusual intensity changes in the infrared spectra of the enflurane⋯acetone complexes ⬇️

On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond

Pnicogen Bonds Pairing an Anionic Lewis Acid with Neutral and Anionic Bases

Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes.

Raman and infrared spectroscopy, DFT calculations, and vibrational assignment of the anticancer agent picoplatin: performance of long-range corrected/hybrid functionals for a platinum(II) complex

Regium bonds between Mn clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH3 and HCN

Study of the nature of improper blue-shifting hydrogen bonding and standard hydrogen bonding in the X3CH...OH2 and XH...OH2 complexes (X = F, Cl, Br, I): A correlated Ab initio study

The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine

The barrier to internal rotation and electronic effects in para-halogenophenols: theoretical study

The dihydrogen bond in X3C–H⋯H–M complexes (X = F, Cl, Br; M = Li, Na, K). A correlated quantum chemical ab initio and density functional theory study

The role of hydrogen bonding in conformational stabilization of 3,5,6- and 3,5-substituted (pyridin-2-yl)aminomethane-1,1-diphosphonic acids and related (pyrimidin-2-yl) derivative

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Theoretical investigation of the conformation, acidity, basicity and hydrogen bonding ability of halogenated ethers

Theoretical investigation of the halogen bonded complexes between carbonyl bases and molecular chlorine

Theoretical studies of the interaction between enflurane and water

Triel-Bonded Complexes between TrR3 (Tr=B, Al, Ga; R=H, F, Cl, Br, CH3 ) and Pyrazine

Using mechanistic and computational studies to explain ligand effects in the palladium-catalyzed aerobic oxidation of alcohols