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  1. Unambiguous Polaron and bipolaron localization in the novel conducting polymer poly(durentetraoxidithiophene) (PDTODT) through electronic structure calculations

    Article • Journal of Molecular Graphics and Modelling, July 2026, Elsevier

    Dr Joaquin Barroso-Flores

  2. Absorption and Emission Spectra with Gaussian 16

    Article • March 2026, Front Matter

    Dr Joaquin Barroso-Flores

  3. Absorption and Emission Spectra with Gaussian 16

    Article • March 2026, Front Matter

    Dr Joaquin Barroso-Flores

  4. Formaldehyde hydrazone as a methyl reagent for nickel-catalyzed cross-coupling methylation of aryl and heteroaryl electrophiles

    Article • Nature Communications, March 2026, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  5. Can Frustrated Lewis Pairs Really Split Water? A New Paper in Inorg. Chem.

    Article • January 2026, Front Matter

    Dr Joaquin Barroso-Flores

  6. Can Frustrated Lewis Pairs Really Split Water? A New Paper in Inorg. Chem.

    Article • January 2026, Front Matter

    Dr Joaquin Barroso-Flores

  7. Dissecting the single-electron C–C bond: NBO and AIM perspectives

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  8. Structural studies, thermochromic luminescent properties and crystal-to-crystal transformation of a double-stranded Cu I –I-bisquinoline coordination polymer

    Article • RSC Advances, January 2026, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  9. A Comparative Theoretical Study of Water Reduction by B/P-Based Frustrated Lewis Pairs

    Article • Inorganic Chemistry, December 2025, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  10. One electron C-C bond or Weak Interaction? New paper in PCCP

    Article • December 2025, Front Matter

    Dr Joaquin Barroso-Flores

  11. One electron C-C bond or Weak Interaction? New paper in PCCP

    Article • December 2025, Front Matter

    Dr Joaquin Barroso-Flores

  12. Bond Dissociation Energy with Gaussian16

    Article • October 2025, Front Matter

    Dr Joaquin Barroso-Flores

  13. Bond Dissociation Energy with Gaussian16

    Article • October 2025, Front Matter

    Dr Joaquin Barroso-Flores

  14. Is Quantum Chemistry aligned with the Copenhagen or the Many Worlds interpretation of Quantum Mechanics?

    Article • October 2025, Front Matter

    Dr Joaquin Barroso-Flores

  15. Is Quantum Chemistry aligned with the Copenhagen or the Many Worlds interpretation of Quantum Mechanics?

    Article • October 2025, Front Matter

    Dr Joaquin Barroso-Flores

  16. Unrecognized potential number 6 in GetPot

    Article • October 2025, Front Matter

    Dr Joaquin Barroso-Flores

  17. Unrecognized potential number 6 in GetPot

    Article • October 2025, Front Matter

    Dr Joaquin Barroso-Flores

  18. Using DensToolKitViewer to get the best viewpoint

    Article • August 2025, Front Matter

    Dr Joaquin Barroso-Flores

  19. Using DensToolKitViewer to get the best viewpoint

    Article • August 2025, Front Matter

    Dr Joaquin Barroso-Flores

  20. Installing and uninstallng DensToolKitViewer

    Article • August 2025, Front Matter

    Dr Joaquin Barroso-Flores

  21. Installing and uninstallng DensToolKitViewer

    Article • August 2025, Front Matter

    Dr Joaquin Barroso-Flores

  22. Getting Images with DensToolKitViewer2.0 – AIM with DTK2.0

    Article • June 2025, Front Matter

    Dr Joaquin Barroso-Flores

  23. Getting Images with DensToolKitViewer2.0 – AIM with DTK2.0

    Article • June 2025, Front Matter

    Dr Joaquin Barroso-Flores

  24. DensToolKit 2.0 (DTK) is now available!

    Article • June 2025, Front Matter

    Dr Joaquin Barroso-Flores

  25. DensToolKit 2.0 (DTK) is now available!

    Article • June 2025, Front Matter

    Dr Joaquin Barroso-Flores

  26. Diasteroselective Grignard Reaction – New paper in Nature Communications

    Article • February 2025, Front Matter

    Dr Joaquin Barroso-Flores

  27. Diasteroselective Grignard Reaction – New paper in Nature Communications

    Article • February 2025, Front Matter

    Dr Joaquin Barroso-Flores

  28. Unmasking the halide effect in diastereoselective Grignard reactions applied to C4´ modified nucleoside synthesis

    Article • Nature Communications, February 2025, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  29. How DeepSeek Can Revolutionize Computational Chemistry Research and Education

    Article • January 2025, Front Matter

    Dr Joaquin Barroso-Flores

  30. How DeepSeek Can Revolutionize Computational Chemistry Research and Education

    Article • January 2025, Front Matter

    Dr Joaquin Barroso-Flores

  31. pka values for Arsonic Acids – New paper in ACS Omega

    Article • January 2025, Front Matter

    Dr Joaquin Barroso-Flores

  32. pka values for Arsonic Acids – New paper in ACS Omega

    Article • January 2025, Front Matter

    Dr Joaquin Barroso-Flores

  33. Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches

    Article • ACS Omega, January 2025, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  34. DensToolKit2: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

    Article • The Journal of Chemical Physics, December 2024, American Institute of Physics

    Dr Joaquin Barroso-Flores

  35. Accelerating economic development in Latin America through overcoming access challenges to supercomputing infrastructure

    Article • Nature Computational Science, September 2024, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  36. Restricted Active Space with Double Spin Flip (RAS-2SF) in Q-Chem 5.x

    Article • September 2024, Front Matter

    Dr Joaquin Barroso-Flores

  37. Restricted Active Space with Double Spin Flip (RAS-2SF) in Q-Chem 5.x

    Article • September 2024, Front Matter

    Dr Joaquin Barroso-Flores

  38. My Week with MS Maestro – Schrödinger Inc.

    Article • August 2024, Front Matter

    Dr Joaquin Barroso-Flores

  39. My Week with MS Maestro – Schrödinger Inc.

    Article • August 2024, Front Matter

    Dr Joaquin Barroso-Flores

  40. pKa predictions for arsonic acid derivatives.

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  41. pKa predictions for arsonic acid derivatives.

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  42. pKa predictions for arsonic acid derivatives.

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  43. pKa predictions for arsonic acid derivatives. Contrasting ML and DFT-based models

    Article • July 2024, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  44. UVeh-Vis v1.1 is now available

    Article • January 2024, Front Matter

    Dr Joaquin Barroso-Flores

  45. UVeh-Vis v1.1 is now available

    Article • January 2024, Front Matter

    Dr Joaquin Barroso-Flores

  46. Molecular two-point recognition of fructosyl valine and fructosyl glycyl histidine in water by fluorescent Zn(ii)-terpyridine complexes bearing boronic acids

    Article • Dalton Transactions, January 2024, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  47. Optical sensing of l-dihydroxy-phenylalanine in water by a high-affinity molecular receptor involving cooperative binding of a metal coordination bond and boronate–diol

    Article • Dalton Transactions, January 2024, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  48. The X-Mas 'Chemistree' that came from Mexico – Prof. Jaime Keller

    Article • December 2023, Front Matter

    Dr Joaquin Barroso-Flores

  49. The X-Mas 'Chemistree' that came from Mexico – Prof. Jaime Keller

    Article • December 2023, Front Matter

    Dr Joaquin Barroso-Flores

  50. Predicting the ChemNobel 2023 – A C&EN conversation

    Article • October 2023, Front Matter

    Dr Joaquin Barroso-Flores

  51. Predicting the ChemNobel 2023 – A C&EN conversation

    Article • October 2023, Front Matter

    Dr Joaquin Barroso-Flores

  52. Azahomocubanes – A New Paper in RSC Advances

    Article • September 2023, Front Matter

    Dr Joaquin Barroso-Flores

  53. Azahomocubanes – A New Paper in RSC Advances

    Article • September 2023, Front Matter

    Dr Joaquin Barroso-Flores

  54. Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)

    Article • September 2023, Front Matter

    Dr Joaquin Barroso-Flores

  55. Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)

    Article • September 2023, Front Matter

    Dr Joaquin Barroso-Flores

  56. Is your Wavefunction stable?

    Article • August 2023, Front Matter

    Dr Joaquin Barroso-Flores

  57. Is your Wavefunction stable?

    Article • August 2023, Front Matter

    Dr Joaquin Barroso-Flores

  58. Undefined symbol, angle beta, card X

    Article • August 2023, Front Matter

    Dr Joaquin Barroso-Flores

  59. Undefined symbol, angle beta, card X

    Article • August 2023, Front Matter

    Dr Joaquin Barroso-Flores

  60. Cover Feature: N‐(aminobenzyliden)phthalimides as a New Redox Mediator Family for the Selective Indirect Reduction of Benzyl or Allyl Halides (ChemCatChem 15/2023)

    Article • ChemCatChem, July 2023, Wiley

    Dr Joaquin Barroso-Flores

  61. N‐(aminobenzyliden)phthalimides as a New Redox Mediator Family for the Selective Indirect Reduction of Benzyl or Allyl Halides

    Article • ChemCatChem, July 2023, Wiley

    Dr Joaquin Barroso-Flores

  62. The contradictory "complexity" of the wave function

    Article • June 2023, Front Matter

    Dr Joaquin Barroso-Flores

  63. The contradictory "complexity" of the wave function

    Article • June 2023, Front Matter

    Dr Joaquin Barroso-Flores

  64. Diseño y viabilidad de recursos para enseñar la modelización QSAR en ingeniería química

    Article • Enseñanza de las Ciencias Revista de investigación y experiencias didácticas, June 2023, Universitat Autonoma de Barcelona

    Dr Joaquin Barroso-Flores

  65. Calculating chemical descriptors with Mordred

    Article • May 2023, Front Matter

    Dr Joaquin Barroso-Flores

  66. Calculating chemical descriptors with Mordred

    Article • May 2023, Front Matter

    Dr Joaquin Barroso-Flores

  67. Selective Luminescent Chemosensing of Chloride Based on a Cyclometalated Platinum(II) Complex in Water: Crystal Structures, Spectroscopic Studies, Extraction, and Bioimaging

    Article • Inorganic Chemistry, April 2023, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  68. Dr. Gustavo Mondragón PhD – A new graduate from the lab!

    Article • March 2023, Front Matter

    Dr Joaquin Barroso-Flores

  69. Dr. Gustavo Mondragón PhD – A new graduate from the lab!

    Article • March 2023, Front Matter

    Dr Joaquin Barroso-Flores

  70. What do we talk about when we talk about Empty Orbitals?

    Article • February 2023, Front Matter

    Dr Joaquin Barroso-Flores

  71. What do we talk about when we talk about Empty Orbitals?

    Article • February 2023, Front Matter

    Dr Joaquin Barroso-Flores

  72. Fluorescence Sensing of Monosaccharides by Bis-boronic Acids Derived from Quinolinium Dicarboxamides: Structural and Spectroscopic Studies

    Article • The Journal of Organic Chemistry, February 2023, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  73. ChatGPT in Computational Chemistry

    Article • January 2023, Front Matter

    Dr Joaquin Barroso-Flores

  74. ChatGPT in Computational Chemistry

    Article • January 2023, Front Matter

    Dr Joaquin Barroso-Flores

  75. EDA mediated S–N bond coupling of nitroarenes and sodium sulfinate salts

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  76. Seeking the most stable isomer of azahomocubanes

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  77. Water-soluble fluorescent chemosensor for sorbitol based on a dicationic diboronic receptor. Crystal structure and spectroscopic studies

    Article • RSC Advances, January 2023, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  78. XX RMFQT – An homage to Prof. Alberto Vela

    Article • November 2022, Front Matter

    Dr Joaquin Barroso-Flores

  79. XX RMFQT – An homage to Prof. Alberto Vela

    Article • November 2022, Front Matter

    Dr Joaquin Barroso-Flores

  80. Population Analysis in the Excited State with Gaussian

    Article • September 2022, Front Matter

    Dr Joaquin Barroso-Flores

  81. Population Analysis in the Excited State with Gaussian

    Article • September 2022, Front Matter

    Dr Joaquin Barroso-Flores

  82. Photosynthesis in the near-IR. A New paper in JCTC

    Article • June 2022, Front Matter

    Dr Joaquin Barroso-Flores

  83. Photosynthesis in the near-IR. A New paper in JCTC

    Article • June 2022, Front Matter

    Dr Joaquin Barroso-Flores

  84. Electronic Structure Effects Related to the Origin of the Remarkable Near-Infrared Absorption of Blastochloris viridis’ Light Harvesting 1-Reaction Center Complex

    Article • Journal of Chemical Theory and Computation, June 2022, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  85. Percentage of Molecular Orbital Composition – G09,G16

    Article • June 2022, Front Matter

    Dr Joaquin Barroso-Flores

  86. Percentage of Molecular Orbital Composition – G09,G16

    Article • June 2022, Front Matter

    Dr Joaquin Barroso-Flores

  87. Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1′-(2′-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives

    Article • Molecules, June 2022, MDPI AG

    Dr Joaquin Barroso-Flores

  88. Au(I) Chemistry No.3 – New paper in Dalton Transactions

    Article • June 2022, Front Matter

    Dr Joaquin Barroso-Flores

  89. Au(I) Chemistry No.3 – New paper in Dalton Transactions

    Article • June 2022, Front Matter

    Dr Joaquin Barroso-Flores

  90. What do we talk about when we talk about molecules?

    Article • May 2022, Front Matter

    Dr Joaquin Barroso-Flores

  91. What do we talk about when we talk about molecules?

    Article • May 2022, Front Matter

    Dr Joaquin Barroso-Flores

  92. DFT beyond academia

    Article • May 2022, Front Matter

    Dr Joaquin Barroso-Flores

  93. DFT beyond academia

    Article • May 2022, Front Matter

    Dr Joaquin Barroso-Flores

  94. Exciton Energy Transfer-Talk at the Virtual Winter School of Comp.Chem. 2022

    Article • March 2022, Front Matter

    Dr Joaquin Barroso-Flores

  95. Exciton Energy Transfer-Talk at the Virtual Winter School of Comp.Chem. 2022

    Article • March 2022, Front Matter

    Dr Joaquin Barroso-Flores

  96. Virtual Winter School on Computational Chemistry 2022

    Article • February 2022, Front Matter

    Dr Joaquin Barroso-Flores

  97. Virtual Winter School on Computational Chemistry 2022

    Article • February 2022, Front Matter

    Dr Joaquin Barroso-Flores

  98. A boron, nitrogen-containing heterocyclic carbene (BNC) as a redox active ligand: synthesis and characterization of a lithium BNC-aurate complex

    Article • Dalton Transactions, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  99. A water-stable luminescent Zn-MOF based on a conjugated π-electron ligand as an efficient sensor for atorvastatin and its application in pharmaceutical samples

    Article • Journal of Materials Chemistry C, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  100. Impact of secondary salts, temperature, and pH on the colloidal stability of graphene oxide in water

    Article • Nanoscale Advances, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  101. Synthesis of a series of Pd(ii) complexes of the type [Pd(1,10-phen)(SRF)2]: an interesting case of solvatomorphism

    Article • CrystEngComm, January 2022, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  102. Water splitting by proton to hydride umpolung—New paper in Chem.Sci.

    Article • December 2021, Front Matter

    Dr Joaquin Barroso-Flores

  103. Water splitting by proton to hydride umpolung—New paper in Chem.Sci.

    Article • December 2021, Front Matter

    Dr Joaquin Barroso-Flores

  104. XIX RMFQT – National Meeting on TheoPhysChem

    Article • November 2021, Front Matter

    Dr Joaquin Barroso-Flores

  105. XIX RMFQT – National Meeting on TheoPhysChem

    Article • November 2021, Front Matter

    Dr Joaquin Barroso-Flores

  106. Fixing the error: Bad data into FinFrg

    Article • November 2021, Front Matter

    Dr Joaquin Barroso-Flores

  107. #LatinXChem – 2021 edition

    Article • September 2021, Front Matter

    Dr Joaquin Barroso-Flores

  108. Evaluation of Antiproliferative Palladium(II) Complexes of Synthetic Bisdemethoxycurcumin towards In Vitro Cytotoxicity and Molecular Docking on DNA Sequence

    Article • Molecules, July 2021, MDPI AG

    Dr Joaquin Barroso-Flores

  109. Electrochemical reactivity of S-phenacyl-O-ethyl-xanthates in hydroalcoholic (MeOH/H2O 4:1) and anhydrous acetonitrile media

    Article • Electrochimica Acta, June 2021, Elsevier

    Dr Joaquin Barroso-Flores

  110. Submerged Reaction Energy Barriers

    Article • March 2021, Front Matter

    Dr Joaquin Barroso-Flores

  111. Geometry Optimizations for Excited States

    Article • January 2021, Front Matter

    Dr Joaquin Barroso-Flores

  112. Chemosensing of neurotransmitters with selectivity and naked eye detection of l-DOPA based on fluorescent Zn(ii)-terpyridine bearing boronic acid complexes

    Article • Dalton Transactions, January 2021, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  113. Proton to hydride umpolung at a phosphonium center via electron relay: a new strategy for main-group based water reduction

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  114. Worldwide CompChem in the Fight against COVID-19

    Article • December 2020, Front Matter

    Dr Joaquin Barroso-Flores

  115. Basis Set Superposition Error (BSSE). A short intro

    Article • December 2020, Front Matter

    Dr Joaquin Barroso-Flores

  116. Aurides Chemistry – New Paper in Organometallics

    Article • November 2020, Front Matter

    Dr Joaquin Barroso-Flores

  117. A Digallane Gold Complex with a 12-Electron Auride Center: Synthesis and Computational Studies

    Article • Organometallics, October 2020, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  118. Density Keyword in Excited State Calculations with Gaussian

    Article • October 2020, Front Matter

    Dr Joaquin Barroso-Flores

  119. Mario Molina, Nobel Laureate. Rest In Peace

    Article • October 2020, Front Matter

    Dr Joaquin Barroso-Flores

  120. Orbital Contributions to Excited States

    Article • August 2020, Front Matter

    Dr Joaquin Barroso-Flores

  121. NIST CCCBDB – Vibrational Scaling Factors & ThermoChem Data

    Article • July 2020, Front Matter

    Dr Joaquin Barroso-Flores

  122. On Putting up with Rejections Letters

    Article • July 2020, Front Matter

    Dr Joaquin Barroso-Flores

  123. The #LatinxChem Twitter Poster Contest

    Article • July 2020, Front Matter

    Dr Joaquin Barroso-Flores

  124. I Want You!

    Article • June 2020, Front Matter

    Dr Joaquin Barroso-Flores

  125. Natural Transition Orbitals (NTOs) Gaussian

    Article • April 2020, Front Matter

    Dr Joaquin Barroso-Flores

  126. DFT Estimation of pKb Values – New Paper in JCIM

    Article • March 2020, Front Matter

    Dr Joaquin Barroso-Flores

  127. A New Gradúate Student. Raúl Márquez

    Article • March 2020, Front Matter

    Dr Joaquin Barroso-Flores

  128. Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS,min) Calculations: The Isoelectric Points of Amino Acids as a Case Study

    Article • Journal of Chemical Information and Modeling, February 2020, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  129. Locked out of your Linux Session

    Article • February 2020, Front Matter

    Dr Joaquin Barroso-Flores

  130. Good Luck to Dr. Jacinto Sandoval

    Article • January 2020, Front Matter

    Dr Joaquin Barroso-Flores

  131. The International Year of the Periodic Table #IYPT2019 and the Tie that Binds

    Article • December 2019, Front Matter

    Dr Joaquin Barroso-Flores

  132. Fluorescence decay rate of selected compounds from Eysenhardtia polystachya extracts and their viability as biosensors

    Article • Materials Science and Engineering C, November 2019, Elsevier

    Dr Joaquin Barroso-Flores

  133. XVIII RMFQT

    Article • October 2019, Front Matter

    Dr Joaquin Barroso-Flores

  134. Non-canonical Base Pairs show Watson-Crick pairing in MD simulations

    Article • October 2019, Front Matter

    Dr Joaquin Barroso-Flores

  135. Hydrophobic unnatural base pairs show a Watson-Crick pairing in micro-second molecular dynamics simulations

    Article • Journal of Biomolecular Structure and Dynamics, September 2019, Taylor & Francis

    Dr Joaquin Barroso-Flores

  136. XXVIII International Materials Research Congress

    Article • August 2019, Front Matter

    Dr Joaquin Barroso-Flores

  137. Useful Thermochemistry from Gaussian Calculations

    Article • August 2019, Front Matter

    Dr Joaquin Barroso-Flores

  138. Papers for the 21st Century

    Article • June 2019, Front Matter

    Dr Joaquin Barroso-Flores

  139. Failure Reading NMR data in GaussView

    Article • May 2019, Front Matter

    Dr Joaquin Barroso-Flores

  140. Atom specifications unexpectedly found in input stream.

    Article • May 2019, Front Matter

    Dr Joaquin Barroso-Flores

  141. 10 Years of Blogging!

    Article • March 2019, Front Matter

    Dr Joaquin Barroso-Flores

  142. Using PDB files for Electronic Structure Calculations

    Article • February 2019, Front Matter

    Dr Joaquin Barroso-Flores

  143. Gustavo "Gus" Mondragón M.Sc. – Thesis Defense

    Article • January 2019, Front Matter

    Dr Joaquin Barroso-Flores

  144. Long range 1H19F coupling through multiple bond in thienopyridines, isoquinolines and 2-aza-carbazoles derivatives

    Article • Journal of Molecular Structure, January 2019, Elsevier

    Dr Joaquin Barroso-Flores

  145. Estimation of pKa Values through Local Electrostatic Potential Calculations

    Article • December 2018, Front Matter

    Dr Joaquin Barroso-Flores

  146. Calculation of VS,max and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

    Article • Molecules, December 2018, MDPI AG

    Dr Joaquin Barroso-Flores

  147. Dr. Gabriel Merino wins The Walter Kohn Prize 2018

    Article • December 2018, Front Matter

    Dr Joaquin Barroso-Flores

  148. Computational Chemistry from Latin America

    Article • December 2018, Front Matter

    Dr Joaquin Barroso-Flores

  149. XVII Mexican Meeting on Theoretical Physical Chemistry

    Article • November 2018, Front Matter

    Dr Joaquin Barroso-Flores

  150. Calculation of Intermolecular Interactions for Sensors with Biological Applications

    Article • November 2018, Front Matter

    Dr Joaquin Barroso-Flores

  151. Redox Allosteric Control – New communication in JACS

    Article • October 2018, Front Matter

    Dr Joaquin Barroso-Flores

  152. A Redox-Switchable, Allosteric Coordination Complex

    Article • Journal of the American Chemical Society, October 2018, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  153. Quantification of σ–Holes and Their Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

    Article • October 2018, MDPI AG

    Dr Joaquin Barroso-Flores

  154. To Chem, or not "Too Chem"? That is the #ChemNobel Question

    Article • October 2018, Front Matter

    Dr Joaquin Barroso-Flores

  155. Real-Time Visualization of Cell Membrane Damage Using Gadolinium–Schiff Base Complex-Doped Quantum Dots

    Article • ACS Applied Materials & Interfaces, September 2018, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  156. The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?

    Article • September 2018, Front Matter

    Dr Joaquin Barroso-Flores

  157. Calculating NMR shifts – Short and Long Ways

    Article • September 2018, Front Matter

    Dr Joaquin Barroso-Flores

  158. Post Calculation Addition of Empirical Dispersion – Fixing interaction energies

    Article • June 2018, Front Matter

    Dr Joaquin Barroso-Flores

  159. The Mental Health Problem in Grad School

    Article • May 2018, Front Matter

    Dr Joaquin Barroso-Flores

  160. Piperazine-based HIV-1 entry inhibitors: Massive in silico library design and screening for gp120 attachment inhibitors

    Article • May 2018, Cold Spring Harbor Laboratory Press

    Dr Joaquin Barroso-Flores

  161. Mg²⁺ Needs a 5th Coordination in Chlorophylls – New paper in IJQC

    Article • May 2018, Front Matter

    Dr Joaquin Barroso-Flores

  162. I'm done with Computational Studies

    Article • May 2018, Front Matter

    Dr Joaquin Barroso-Flores

  163. Spectroscopical UV-Vis implications of an intramolecular η2 -Mg coordination in bacteriochlorophyll-a from the Fenna-Matthews-Olson complex

    Article • International Journal of Quantum Chemistry, May 2018, Wiley

    Dr Joaquin Barroso-Flores

  164. Error for Gaussian16 .log files and GaussView5

    Article • January 2018, Front Matter

    Dr Joaquin Barroso-Flores

  165. DFT Textbook in Spanish by Dr. José Cerón-Carrasco

    Article • January 2018, Front Matter

    Dr Joaquin Barroso-Flores

  166. Our first dabble in #MedChem through #CompChem

    Article • January 2018, Front Matter

    Dr Joaquin Barroso-Flores

  167. A new paper on the Weak Link Approach

    Article • January 2018, Front Matter

    Dr Joaquin Barroso-Flores

  168. An Allosterically Regulated, Four-State Macrocycle

    Article • Inorganic Chemistry, January 2018, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  169. Another Great Year at the Lab! 2017

    Article • December 2017, Front Matter

    Dr Joaquin Barroso-Flores

  170. Python scripts for calculating Fukui Indexes

    Article • December 2017, Front Matter

    Dr Joaquin Barroso-Flores

  171. fchk file errors (Gaussian) Missing or bad Data: RBond

    Article • December 2017, Front Matter

    Dr Joaquin Barroso-Flores

  172. XVI Mexican Meeting on Phys.Chem.

    Article • November 2017, Front Matter

    Dr Joaquin Barroso-Flores

  173. #MemeYourThesis #MemeYourResearch

    Article • October 2017, Front Matter

    Dr Joaquin Barroso-Flores

  174. A New Graduate Student!

    Article • October 2017, Front Matter

    Dr Joaquin Barroso-Flores

  175. The Evolution of Photosynthesis

    Article • October 2017, Front Matter

    Dr Joaquin Barroso-Flores

  176. Chemistry Makes the Chemical

    Article • October 2017, Front Matter

    Dr Joaquin Barroso-Flores

  177. Evolution of the Fenna–Matthews–Olson Complex and Its Quantum Coherence Features. Which Led the Way?

    Article • ACS Central Science, October 2017, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  178. Mexico City Earthquake

    Article • September 2017, Front Matter

    Dr Joaquin Barroso-Flores

  179. WATOC 2017

    Article • September 2017, Front Matter

    Dr Joaquin Barroso-Flores

  180. Photosynthesis and Singlet Fission – #WATOC2017 PO1-296

    Article • August 2017, Front Matter

    Dr Joaquin Barroso-Flores

  181. A New Graduate Student – Medicinal #CompChem on HIV-1

    Article • August 2017, Front Matter

    Dr Joaquin Barroso-Flores

  182. Collaborations in Inorganic Chemistry

    Article • August 2017, Front Matter

    Dr Joaquin Barroso-Flores

  183. All you wanted to know about Hybrid Orbitals…

    Article • August 2017, Front Matter

    Dr Joaquin Barroso-Flores

  184. No, seriously, why can't orbitals be observed?

    Article • July 2017, Front Matter

    Dr Joaquin Barroso-Flores

  185. #CompChem – Can Orbitals Be Directly Observed?

    Article • July 2017, Front Matter

    Dr Joaquin Barroso-Flores

  186. The Gossip Approach to Scientific Writing

    Article • July 2017, Front Matter

    Dr Joaquin Barroso-Flores

  187. Molecular Group 13 Metallaborates Derived from M–O–M Cleavage Promoted by BH3

    Article • Inorganic Chemistry, July 2017, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  188. Some Comp.Chem. Tweeps

    Article • June 2017, Front Matter

    Dr Joaquin Barroso-Flores

  189. Dealing with Spin Contamination

    Article • June 2017, Front Matter

    Dr Joaquin Barroso-Flores

  190. Stability of Unnatural DNA – @PCCP #CompChem

    Article • April 2017, Front Matter

    Dr Joaquin Barroso-Flores

  191. I'm putting a new blog out there

    Article • March 2017, Front Matter

    Dr Joaquin Barroso-Flores

  192. Unnatural DNA and Synthetic Biology

    Article • March 2017, Front Matter

    Dr Joaquin Barroso-Flores

  193. Grimme's Dispersion DFT-D3 in Gaussian #CompChem

    Article • March 2017, Front Matter

    Dr Joaquin Barroso-Flores

  194. Is #OpenAccess a first world problem?

    Article • February 2017, Front Matter

    Dr Joaquin Barroso-Flores

  195. Women in #CompChem and the rest of STEM

    Article • February 2017, Front Matter

    Dr Joaquin Barroso-Flores

  196. Structural and dynamical instability of DNA caused by high occurrence of d5SICS and dNaM unnatural nucleotides

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  197. Annual state of the Research Group

    Article • December 2016, Front Matter

    Dr Joaquin Barroso-Flores

  198. Finite Element(s) Chemistry

    Article • November 2016, Front Matter

    Dr Joaquin Barroso-Flores

  199. Mexican Phys.Chem. Meeting XVth edition

    Article • November 2016, Front Matter

    Dr Joaquin Barroso-Flores

  200. Tribology – New paper in JPC A

    Article • November 2016, Front Matter

    Dr Joaquin Barroso-Flores

  201. Ab Initio Modeling of Friction Reducing Agents Shows Quantum Mechanical Interactions Can Have Macroscopic Manifestation

    Article • The Journal of Physical Chemistry A, November 2016, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores, Armando Gama Goicochea

  202. ChemInform Abstract: Synthesis and Crystal Structures of Stable 4-Aryl-2-(trichloromethyl)-1,3-diaza-1,3-butadienes.

    Article • ChemInform, November 2016, Wiley

    Dr Joaquin Barroso-Flores

  203. Back in Pécsi Tudomanyegyetem (Hungary)

    Article • October 2016, Front Matter

    Dr Joaquin Barroso-Flores

  204. New paper in PCCP: CCl3 reduced to CH3 through σ-holes #CompChem

    Article • September 2016, Front Matter

    Dr Joaquin Barroso-Flores

  205. Aromatization of pyridinylidenes into pyridines is inhibited by exocyclic delocalization. A theoretical mechanistic assessment

    Article • Tetrahedron, July 2016, Elsevier

    Dr Joaquin Barroso-Flores

  206. Quick note on WFN(X) files and MP2 calculations #G09 #CompChem

    Article • June 2016, Front Matter

    Dr Joaquin Barroso-Flores

  207. A New Graduate Student

    Article • June 2016, Front Matter

    Dr Joaquin Barroso-Flores

  208. New paper in Tetrahedron #CompChem "Why U don't React?"

    Article • June 2016, Front Matter

    Dr Joaquin Barroso-Flores

  209. The "art" of finding Transition States Part 2

    Article • May 2016, Front Matter

    Dr Joaquin Barroso-Flores

  210. The 'art' of finding Transition States Part 1

    Article • May 2016, Front Matter

    Dr Joaquin Barroso-Flores

  211. New Paper in JIPH – As(V)@calix[n]arenes

    Article • April 2016, Front Matter

    Dr Joaquin Barroso-Flores

  212. In silico design of calixarene-based arsenic acid removal agents

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, April 2016, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  213. Maru Sandoval M.Sc. – Our First Graduate Thesis

    Article • April 2016, Front Matter

    Dr Joaquin Barroso-Flores

  214. Synthesis and Crystal Structures of Stable 4-Aryl-2-(trichloromethyl)-1,3-diaza-1,3-butadienes

    Article • Synthesis, April 2016, Thieme Publishing Group

    Dr Joaquin Barroso-Flores

  215. Quantifying σ-Holes – G09 and MultiWFN

    Article • February 2016, Front Matter

    Dr Joaquin Barroso-Flores

  216. Internal Symposium at CCIQS – 2016 edition

    Article • January 2016, Front Matter

    Dr Joaquin Barroso-Flores

  217. CCl3 is transformed into CH3 because Cl is not electrically negative but positive

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr Joaquin Barroso-Flores

  218. New paper in JCC – drug delivery agents

    Article • December 2015, Front Matter

    Dr Joaquin Barroso-Flores

  219. Computational design of drug delivery molecules

    Article • Journal of Computational Chemistry, December 2015, Wiley

    Dr Joaquin Barroso-Flores

  220. Sensitive water-soluble fluorescent chemosensor for chloride based on a bisquinolinium pyridine-dicarboxamide compound

    Article • Sensors and Actuators B Chemical, December 2015, Elsevier

    Dr Joaquin Barroso-Flores

  221. XIV Mexican Reunion on Theoretical Physical Chemistry

    Article • November 2015, Front Matter

    Dr Joaquin Barroso-Flores

  222. A personal artistic impression of the CompChem Landscape

    Article • November 2015, Front Matter

    Dr Joaquin Barroso-Flores

  223. Partial Optimizations with Gaussian09

    Article • November 2015, Front Matter

    Dr Joaquin Barroso-Flores

  224. Comparing the Relative Stability of Non-Equivalent Molecules

    Article • October 2015, Front Matter

    Dr Joaquin Barroso-Flores

  225. Singlet Fission in the Fenna-Matthews-Olson Complex – A Talk

    Article • October 2015, Front Matter

    Dr Joaquin Barroso-Flores

  226. Restarting Calculations from rwf Files – Gaussian

    Article • October 2015, Front Matter

    Dr Joaquin Barroso-Flores

  227. Fluorescent Chemosensors for Chloride in Water – Sensors and Actuators B: Chemical

    Article • August 2015, Front Matter

    Dr Joaquin Barroso-Flores

  228. Simulation of Raman Spectroscopy and crystal cell effects – Selenium Carboxylate Eur. J. Inorg. Chem.

    Article • August 2015, Front Matter

    Dr Joaquin Barroso-Flores

  229. Toga Party (No, not that kind) at UNAM

    Article • July 2015, Front Matter

    Dr Joaquin Barroso-Flores

  230. A new chemist is graduated

    Article • June 2015, Front Matter

    Dr Joaquin Barroso-Flores

  231. Symposium at IQ-UNAM 2015

    Article • June 2015, Front Matter

    Dr Joaquin Barroso-Flores

  232. Synthesis and Crystal Structure of the First Selenonyl Bis(carboxylate) SeO2(O2CCH3)2

    Article • European Journal of Inorganic Chemistry, June 2015, Wiley

    Dr Joaquin Barroso-Flores

  233. Efficient use of the clipboard on GaussView

    Article • May 2015, Front Matter

    Dr Joaquin Barroso-Flores

  234. New Liquid Nitrogen Plant at CCIQS

    Article • May 2015, Front Matter

    Dr Joaquin Barroso-Flores

  235. On Being Scooped… And Worse Things

    Article • May 2015, Front Matter

    Dr Joaquin Barroso-Flores

  236. Rank your QM knowledge according to Pauli's Exclusion Principle

    Article • February 2015, Front Matter

    Dr Joaquin Barroso-Flores

  237. Theoretical Assessment of the Selective Fluorescence Quenching of 1-Amino-8-naphthol-3,6-disulfonic Acid (H-Acid) Complexes with Zn 2+ , Cd 2+ , and Hg 2+ : A DFT and TD-DFT Study

    Article • The Journal of Physical Chemistry A, December 2014, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  238. New paper in JPC-A

    Article • December 2014, Front Matter

    Dr Joaquin Barroso-Flores

  239. Two more students graduated!

    Article • December 2014, Front Matter

    Dr Joaquin Barroso-Flores

  240. Physical Chemistry Meeting and CCIQS Symposium

    Article • November 2014, Front Matter

    Dr Joaquin Barroso-Flores

  241. Atoms in Molecules (QTAIM) – Flash lesson

    Article • October 2014, Front Matter

    Dr Joaquin Barroso-Flores

  242. WATOC 2014 – Virtual edition

    Article • October 2014, Front Matter

    Dr Joaquin Barroso-Flores

  243. WATOC 2014

    Article • October 2014, Front Matter

    Dr Joaquin Barroso-Flores

  244. 248th ACS meeting – San Francisco 2014

    Article • August 2014, Front Matter

    Dr Joaquin Barroso-Flores

  245. A Multi-State, Allosterically-Regulated Molecular Receptor With Switchable Selectivity

    Article • Journal of the American Chemical Society, July 2014, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  246. New paper in JACS

    Article • July 2014, Front Matter

    Dr Joaquin Barroso-Flores

  247. Summer Interns 2014

    Article • June 2014, Front Matter

    Dr Joaquin Barroso-Flores

  248. Visit to 'Universidad de la Cañada' in Oaxaca, Mexico

    Article • June 2014, Front Matter

    Dr Joaquin Barroso-Flores

  249. Science in the World Cup

    Article • June 2014, Front Matter

    Dr Joaquin Barroso-Flores

  250. Taking the Joy of Chemistry into a Children's Home

    Article • June 2014, Front Matter

    Dr Joaquin Barroso-Flores

  251. Some .fchk files wont open in GaussView5.0 (Update)

    Article • May 2014, Front Matter

    Dr Joaquin Barroso-Flores

  252. If a .fchk file wont open in GaussView5.0

    Article • May 2014, Front Matter

    Dr Joaquin Barroso-Flores

  253. Calix[n]arene-based drug carriers: A DFT study of their electronic interactions with a chemotherapeutic agent used against leukemia

    Article • Computational and Theoretical Chemistry, May 2014, Elsevier

    Dr Joaquin Barroso-Flores

  254. Virtual Conference in Computational Chemistry VCCC-2014 (1st call)

    Article • April 2014, Front Matter

    Dr Joaquin Barroso-Flores

  255. New paper in Computational and Theoretical Chemistry

    Article • March 2014, Front Matter

    Dr Joaquin Barroso-Flores

  256. Internal Symposium at CCIQS – 2014 edition

    Article • February 2014, Front Matter

    Dr Joaquin Barroso-Flores

  257. In Silico Design of Monomolecular Drug Carriers for the Tyrosine Kinase Inhibitor Drug Imatinib Based on Calix- and Thiacalix[n]arene Host Molecules: A DFT and Molecular Dynamics Study

    Article • Journal of Chemical Theory and Computation, February 2014, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  258. Elements4D – Exploring Chemistry with Augmented Reality

    Article • February 2014, Front Matter

    Dr Joaquin Barroso-Flores

  259. Nice Energy Level Diagrams with rxnlvl

    Article • January 2014, Front Matter

    Dr Joaquin Barroso-Flores

  260. New paper in Journal of Chemical Theory and Computation

    Article • January 2014, Front Matter

    Dr Joaquin Barroso-Flores

  261. Goodbye 2013, welcome 2014!

    Article • December 2013, Front Matter

    Dr Joaquin Barroso-Flores

  262. Transition State Search (QST2 & QST3) and IRC with Gaussian09

    Article • November 2013, Front Matter

    Dr Joaquin Barroso-Flores

  263. XIIth Mexican Reunion on Theoretical Physical Chemistry

    Article • November 2013, Front Matter

    Dr Joaquin Barroso-Flores

  264. Negotiations gone wrong and other recent scandals

    Article • October 2013, Front Matter

    Dr Joaquin Barroso-Flores

  265. The Nobel Prize in Chemistry 2013

    Article • October 2013, Front Matter

    Dr Joaquin Barroso-Flores

  266. My take on GMO's

    Article • September 2013, Front Matter

    Dr Joaquin Barroso-Flores

  267. How to read (and perhaps even write) a scientific paper

    Article • September 2013, Front Matter

    Dr Joaquin Barroso-Flores

  268. More interns!

    Article • September 2013, Front Matter

    Dr Joaquin Barroso-Flores

  269. Summer internships are Over

    Article • July 2013, Front Matter

    Dr Joaquin Barroso-Flores

  270. Summer Internships

    Article • June 2013, Front Matter

    Dr Joaquin Barroso-Flores

  271. First graduated student!

    Article • May 2013, Front Matter

    Dr Joaquin Barroso-Flores

  272. Selective Optical Sensing of Hg(II) in Aqueous Media by H-Acid/SBA-15: A Combined Experimental and Theoretical Study

    Article • The Journal of Physical Chemistry C, May 2013, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores, Profossor Alireza Badiei

  273. #RealTimeChem – Day 3

    Article • April 2013, Front Matter

    Dr Joaquin Barroso-Flores

  274. #RealTimeChem – Happy birthday DNA!

    Article • April 2013, Front Matter

    Dr Joaquin Barroso-Flores

  275. #RealTimeChem – Day 2

    Article • April 2013, Front Matter

    Dr Joaquin Barroso-Flores

  276. #RealTimeChem 2013 – Day 1

    Article • April 2013, Front Matter

    Dr Joaquin Barroso-Flores

  277. New paper in J. Phys. Chem. C

    Article • April 2013, Front Matter

    Dr Joaquin Barroso-Flores

  278. RealTimeChem week 2013 #RealTimeChem

    Article • April 2013, Front Matter

    Dr Joaquin Barroso-Flores

  279. Molecular Heterobimetallic Aluminoxanes and Aluminoxane Sulfides Containing Group 4 Metals

    Article • European Journal of Inorganic Chemistry, April 2013, Wiley

    Dr Joaquin Barroso-Flores

  280. Webinar with Dr. Erik Lindhal – NVIDIA+GROMACS

    Article • March 2013, Front Matter

    Dr Joaquin Barroso-Flores

  281. Article in 'Ciencia y Desarrollo' (Science and Development)

    Article • March 2013, Front Matter

    Dr Joaquin Barroso-Flores

  282. Natural Bond Orbitals (NBO) Visualization with Chemcraft

    Article • March 2013, Front Matter

    Dr Joaquin Barroso-Flores

  283. Delta G of solvation in Gaussian09

    Article • February 2013, Front Matter

    Dr Joaquin Barroso-Flores

  284. XIth Mexican Reunion on Theoretical Physical Chemistry

    Article • November 2012, Front Matter

    Dr Joaquin Barroso-Flores

  285. 5th Mexican Science and Engineering Fair

    Article • October 2012, Front Matter

    Dr Joaquin Barroso-Flores

  286. ChemInform Abstract: Synthesis of New γ-Lactones from Preactivated Monosubstituted Pyrazines and TMS-Ketene Acetals.

    Article • ChemInform, October 2012, Wiley

    Dr Joaquin Barroso-Flores

  287. CONACyT funding was approved!

    Article • September 2012, Front Matter

    Dr Joaquin Barroso-Flores

  288. Institute of Chemistry Library flood – UNAM

    Article • September 2012, Front Matter

    Dr Joaquin Barroso-Flores

  289. 100,000 visitors!

    Article • September 2012, Front Matter

    Dr Joaquin Barroso-Flores

  290. The Local Bond Order, LBO (Barroso et al. 2004)

    Article • August 2012, Front Matter

    Dr Joaquin Barroso-Flores

  291. Polarizability and Hyperpolarizability in Gaussian

    Article • July 2012, Front Matter

    Dr Joaquin Barroso-Flores

  292. Ray Bradbury (1920-2012) and his influence on me…

    Article • June 2012, Front Matter

    Dr Joaquin Barroso-Flores

  293. Paper published in Canadian Journal of Chemistry

    Article • May 2012, Front Matter

    Dr Joaquin Barroso-Flores

  294. Synthesis of new γ-lactones from preactivated monosubstituted pyrazines and TMS–ketene acetals

    Article • Canadian Journal of Chemistry, May 2012, Canadian Science Publishing

    Dr Joaquin Barroso-Flores, Dr. José G López-Cortés

  295. Paper accepted to Journal of Inclusion Phenomena

    Article • April 2012, Front Matter

    Dr Joaquin Barroso-Flores

  296. Ab initio calculations of electronic interactions in inclusion complexes of calix- and thiacalix[n]arenes and block s cations

    Article • Journal of Inclusion Phenomena and Macrocyclic Chemistry, April 2012, Springer Science + Business Media

    Dr Joaquin Barroso-Flores

  297. On my view about CONACyT's funding scheme

    Article • February 2012, Front Matter

    Dr Joaquin Barroso-Flores

  298. www.CCIQS; The (not-quite) official website

    Article • January 2012, Front Matter

    Dr Joaquin Barroso-Flores

  299. Stop SOPA

    Article • January 2012, Front Matter

    Dr Joaquin Barroso-Flores

  300. Download, yes, download Molekel 4.3 (WinXP). Happy New Year!

    Article • January 2012, Front Matter

    Dr Joaquin Barroso-Flores

  301. On science, sci-fi, fantasy and something called real life

    Article • December 2011, Front Matter

    Dr Joaquin Barroso-Flores

  302. The power of "idle" international scientific cooperation

    Article • November 2011, Front Matter

    Dr Joaquin Barroso-Flores

  303. The Gen keyword in Gaussian. Adding an external basis set.

    Article • November 2011, Front Matter

    Dr Joaquin Barroso-Flores

  304. Polarizable Continuum Model (PCM) in G09 (Part II)

    Article • October 2011, Front Matter

    Dr Joaquin Barroso-Flores

  305. The (not so) Schön controversy

    Article • September 2011, Front Matter

    Dr Joaquin Barroso-Flores

  306. Green Chemistry and sustainable development

    Article • September 2011, Front Matter

    Dr Joaquin Barroso-Flores

  307. The Future We Create (Part II, The webinar)

    Article • August 2011, Front Matter

    Dr Joaquin Barroso-Flores

  308. The Future of Sustainable Chemistry; The Future We Create (Part I, invitation)

    Article • August 2011, Front Matter

    Dr Joaquin Barroso-Flores

  309. Fresh new look!

    Article • June 2011, Front Matter

    Dr Joaquin Barroso-Flores

  310. Natural Bond Orbitals Deletion analysis (NBODel) in Gaussian03 & Gaussian09

    Article • June 2011, Front Matter

    Dr Joaquin Barroso-Flores

  311. Supramolecular Chemistry to celebrate a Supra-collaboration

    Article • June 2011, Front Matter

    Dr Joaquin Barroso-Flores

  312. Instituto de Química de la UNAM. 70th Anniversary

    Article • April 2011, Front Matter

    Dr Joaquin Barroso-Flores

  313. Calixarenes design – Prezi

    Article • March 2011, Front Matter

    Dr Joaquin Barroso-Flores

  314. "The Learn'd Astronomer" by Walt Whitman (ca. 1900)

    Article • January 2011, Front Matter

    Dr Joaquin Barroso-Flores

  315. Green and Sustainable Chemistry Symposium here at CCIQS

    Article • November 2010, Front Matter

    Dr Joaquin Barroso-Flores

  316. 2011, The International Year of Chemistry (IYC 2011)

    Article • November 2010, Front Matter

    Dr Joaquin Barroso-Flores

  317. The Chuck Norris of chemistry

    Article • November 2010, Front Matter

    Dr Joaquin Barroso-Flores

  318. It's that time of the year again… The Nobel Prizes

    Article • October 2010, Front Matter

    Dr Joaquin Barroso-Flores

  319. How much do theoretical chemists make?

    Article • August 2010, Front Matter

    Dr Joaquin Barroso-Flores

  320. Teaching QSAR and QSPR at UAEMex

    Article • August 2010, Front Matter

    Dr Joaquin Barroso-Flores

  321. Some software trickery…

    Article • August 2010, Front Matter

    Dr Joaquin Barroso-Flores

  322. The Chemical blogspace (Cb) has ranked this blog!

    Article • July 2010, Front Matter

    Dr Joaquin Barroso-Flores

  323. How to calculate Fukui indices

    Article • July 2010, Front Matter

    Dr Joaquin Barroso-Flores

  324. Multiconfigurational methods (CI, CC, CASSCF, CASPT2)

    Article • June 2010, Front Matter

    Dr Joaquin Barroso-Flores

  325. Starting a new job! CCIQS-UNAM

    Article • May 2010, Front Matter

    Dr Joaquin Barroso-Flores

  326. Rigid and Relaxed Potential Energy Surface Scans (PES Scan) in Gaussian 03 and Gaussian 09

    Article • April 2010, Front Matter

    Dr Joaquin Barroso-Flores

  327. Baseball

    Article • February 2010, Front Matter

    Dr Joaquin Barroso-Flores

  328. Basis sets

    Article • January 2010, Front Matter

    Dr Joaquin Barroso-Flores

  329. Prof. Dr. Ioan Silaghi-Dumitrescu (1950-2009)

    Article • December 2009, Front Matter

    Dr Joaquin Barroso-Flores

  330. Wrapping it up!

    Article • December 2009, Front Matter

    Dr Joaquin Barroso-Flores

  331. Analyzing Natural Bond Orbitals (NBO) results from Gaussian '03 & '09

    Article • November 2009, Front Matter

    Dr Joaquin Barroso-Flores

  332. Natural Bond Orbitals (NBO) visualization

    Article • September 2009, Front Matter

    Dr Joaquin Barroso-Flores

  333. Emergency talk. Calixarenes as guest molecules

    Article • September 2009, Front Matter

    Dr Joaquin Barroso-Flores

  334. Polarizable Continuum Model (PCM) in G03

    Article • September 2009, Front Matter

    Dr Joaquin Barroso-Flores

  335. Back to Romania

    Article • August 2009, Front Matter

    Dr Joaquin Barroso-Flores

  336. Chemistry and comic books

    Article • August 2009, Front Matter

    Dr Joaquin Barroso-Flores

  337. Explaining Entropy can be a mess…

    Article • August 2009, Front Matter

    Dr Joaquin Barroso-Flores

  338. Are theoretical/computational chemists real chemists?

    Article • July 2009, Front Matter

    Dr Joaquin Barroso-Flores

  339. Inorganic Chemistry paper

    Article • July 2009, Front Matter

    Dr Joaquin Barroso-Flores

  340. Coordination Diversity of Aluminum Centers Molded by Triazole Based Chalcogen Ligands

    Article • Inorganic Chemistry, July 2009, American Chemical Society (ACS)

    Dr Joaquin Barroso-Flores

  341. Moving out

    Article • July 2009, Front Matter

    Dr Joaquin Barroso-Flores

  342. Wheel? I think knot!

    Article • June 2009, Front Matter

    Dr Joaquin Barroso-Flores

  343. Pauling hybridization model

    Article • June 2009, Front Matter

    Dr Joaquin Barroso-Flores

  344. Knots, fishing and the origin of the universe

    Article • May 2009, Front Matter

    Dr Joaquin Barroso-Flores

  345. Schaefer, Hawking and God

    Article • May 2009, Front Matter

    Dr Joaquin Barroso-Flores

  346. The Computational Chemistry List

    Article • May 2009, Front Matter

    Dr Joaquin Barroso-Flores

  347. On the popularization of science

    Article • May 2009, Front Matter

    Dr Joaquin Barroso-Flores

  348. Swine flu outbreak

    Article • April 2009, Front Matter

    Dr Joaquin Barroso-Flores

  349. MolMod '09

    Article • March 2009, Front Matter

    Dr Joaquin Barroso-Flores

  350. Density Functional Theory

    Article • March 2009, Front Matter

    Dr Joaquin Barroso-Flores

  351. A new beginning

    Article • March 2009, Front Matter

    Dr Joaquin Barroso-Flores

  352. Molmod '09 at Babes-Bolyai University

    Article • March 2009, Front Matter

    Dr Joaquin Barroso-Flores

  353. Influence of intramolecular Sn–chalcogen interactions on the conformational preferences for three diorganotin(IV) xanthates

    Article • Journal of Organometallic Chemistry, November 2006, Elsevier

    Dr Joaquin Barroso-Flores

  354. Phosphane-free C–C Heck couplings catalyzed by Pd(II) fluorinated aniline complexes of the type trans-[PdCl2(NH2ArF)2]

    Article • Journal of Molecular Catalysis A Chemical, March 2006, Elsevier

    Dr Joaquin Barroso-Flores, Professor David Morales-Morales

  355. Synthesis of the anisobidentate compound bis(2-amino-cyclopent-1-ene-carbodithioate)diethyltin (IV). Experimental and theoretical study

    Article • Journal of Organometallic Chemistry, June 2004, Elsevier

    Dr Joaquin Barroso-Flores