Publications and Conferences
Publications
2023
One-Centered Corrected Two-Electron Integrals in Inner Projection based Integral Evaluation
D. De Chavez, R. Lindh
Molecular Physics
2022
Revisiting Activity Tuning using Lattice Strain: CO Decomposition in
Terrace Ru(0001) and Stepped Ru(1015) Surfaces [Supplementary Journal Cover]
D. De Chavez, J. Hasegawa
Journal of Physical Chemistry C
2021
OpenMechanochem : A Python module for mechanochemical simulations
D. De Chavez, J. Hasegawa
SoftwareX
2020
On the Electronic Structure Origin of Mechanically Induced Selectivity
in Acid Catalyzed Chitin Hydrolysis [Supplementary Journal Cover]
D. De Chavez, R. Lindh
Journal of Physical Chemistry A
2019
Adsorption Mediated Tandem Acid Catalyzed Cellulose Hydrolysis by
Ortho-substituted Benzoic Acids
D. P. De Chavez, M. Gao, H. Kobayashi, A. Fukuoka, J. Hasegawa
Molecular Catalysis
Conferences
2023
Inner Projection-based Integral Evaluations using
One-Centered Corrected Two-Electron Integrals
17th International Congress of Quantum Chemistry (17-ICQC)
June 26- July 1 2023
Bratislava, Slovakia
Correcting One-Centered Two-Electron Integrals in
Inner Projection based Integral Approximations
11th OpenMolcas Developer’s Workshop
June 14-16, 2023
Bologna, Italy
2022
Mechanochemical Strain Effects in CO Decomposition Activity of
Terrace Ru(0001) and Stepped Ru(1015) Surfaces
Danjo De Chavez, Jun-ya Hasegawa
第24回理論化学討論会,金沢商工会議所, 金沢市
May 17-20, 2022
2021
Mechanical Pushing Induced Selective Cyclopropanation Reaction in Ag(111) Surface
Advanced School on Quantum Transport using Siesta
May 17 – 21 2021
San Sebastian, Spain
2019
Electronic Structure Understanding of the Mechanically Induced Selectivity
in Acid Catalyzed Chitin Hydrolysis
9th Asia-Pacific Association of Theoretical and Computational Chemists
September 30- October 3, 2019
Sydney, Australia
Mechanochemical Selective Activation in Competing Chitin Hydrolysis Reactions
99th Spring Meeting of the Chemical Society of Japan (日本化学会第99春季年会)
March 16-19, 2019
Kobe, Japan
2018
Electronic Structure Origin of Mechanochemically Activated Chitin Depolymerization
4th National Symposium on Material Chemistry (合物化学研究推第4回国内シンポジウム)
October 29-30, 2018
Kyushu, Japan
Theoretical Insights in Mechanochemical Selective Chitin Hydrolysis
Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis)
August 3-4, 2018
Hokkaido, Japan
Theoretical Analysis of Mechanically Induced Selective Hydrolysis of Chitin
16th International Congress of Quantum Chemistry (16-ICQC)
June 18-23, 2018
Menton, France
Theoretical study for selective mechanochemical activation in chitin hydrolysis
Symposium on Nanomaterials for Environmental Purification and Energy Conversion
February 20-21, 2018
Hokkaido, Japan
2017
Directional Dependence of Ea Changes in Mechanochemical Activation
Car-Parinello Molecular Dynamics Workshop 2017
October 18 - 20, 2017
Tsukuba, Japan
2014
Structure-Based Pharmacophore Generation and Virtual Screening of Possible Inhibitors of Homology Modeled Plasmodium falciparum Signal Peptide Peptidase
Philippine Chemistry Congress
April 9 – 11, 2014
Camarines Sur, Philippines