Xaiza Aniban

AI Researcher

Munich, Bavaria, Germany8 yrs experience
Highly StableAI ML Practitioner

Key Highlights

  • Expert in quantum chemistry and computational modeling.
  • Strong background in developing quantum chemistry algorithms.
  • Experience in multidisciplinary collaborations and project management.
Stackforce AI infers this person is a Quantum Chemist with expertise in computational chemistry and algorithm development.

Contact

Skills

Core Skills

Quantum ChemistryComputational ModelingMethod Development

Other Skills

Ab InitioArtificial Intelligence (AI)BashBenchmarkingBenchmarking Theory and ExperimentsBig DataChemical SynthesisCondaDFTData AnalysisData ManagementData ModelingData ScienceData VisualizationDispersion Interaction

About

I am a curious quantum chemist with a Dr. rer. nat. in Quantum Chemistry and a strong background in computational chemistry. My expertise lies in developing quantum chemistry algorithms and deploying quantum mechanical calculations to solve and rationalize different chemical phenomena. ๐—ž๐—ฒ๐˜† ๐—ฆ๐˜๐—ฟ๐—ฒ๐—ป๐—ด๐˜๐—ต๐˜€ โ€ข Quantum Chemistry | Computational Modeling| Electronic Structure Calculations | Method Development โ€ข Benchmarking Theory and Experiments | Multidisciplinary Collaborations โ€ข Data Management | Project Management | Effective Stakeholder Communication โ€ข Scientific Presentations | Published Scientific Works ๐—ฃ๐—ฟ๐—ผ๐—ณ๐—ฒ๐˜€๐˜€๐—ถ๐—ผ๐—ป๐—ฎ๐—น ๐—๐—ผ๐˜‚๐—ฟ๐—ป๐—ฒ๐˜† With a solid foundation and years of practical experience in theoretical chemistry, I have actively contributed to multi-faceted projects employing quantum mechanical calculations. My researches and projects include benchmarking studies (IR, NMR, UV-Vis, microwave spectroscopies), method development for dispersion and multireference calculations, gas phase reactions (e.g. cluster formation) and various reaction mechanisms. Aside from theory, I have also done a year of experimental work in homogeneous catalysis where I realized the importance of bridging experiment and theoretical results in my PhD studies. Recently, I have been exploring the exciting field of quantum computing and how it can be applied to different domains, primarily chemistry, but also areas such as hardware optimization and beyond. ๐—”๐˜€๐—ฝ๐—ถ๐—ฟ๐—ฎ๐˜๐—ถ๐—ผ๐—ป๐˜€ I am enthusiastic about chemistry and its intersection with artificial intelligence. Whether it's pioneering new research initiatives, mentoring emerging scientists, or solving real-world problems with the help of quantum chemistry or any of my relevant skills, I am committed to making a positive impact. Currently, I work at the intersection of chemistry and AI, helping different industries identify their needs and how ExoMatterโ€™s products can support them. In my spare time, I enjoy participating in Quantum Computing Hackathons and exploring this exciting field further. ๐—Ÿ๐—ฒ๐˜'๐˜€ ๐—ฐ๐—ผ๐—ป๐—ป๐—ฒ๐—ฐ๐˜! I am always open to connecting with like-minded professionals, researchers, and collaborators. Whether you share a common interest in quantum chemistry, artificial intelligence, quantum computing, or have insights to offer, let's connect and explore potential synergies! Feel free to reach out at: x.aniban[at]exomatter.ai | DM in my LinkedIn

Experience

Exomatter

2 roles

Scientific Solution Expert | Quantum Chemist

Promoted

Jan 2025 โ€“ Present ยท 1 yr 2 mos ยท Munich, Bavaria, Germany ยท Hybrid

Solution Engineer | Quantum Chemist

May 2024 โ€“ Dec 2024 ยท 7 mos ยท Munich, Bavaria, Germany ยท Hybrid

Georg-august-universitรคt gรถttingen

2 roles

Postdoctoral Researcher | Data Coordinator (BENCh) | Quantum Chemist

Jan 2023 โ€“ Dec 2023 ยท 11 mos

  • During this phase, I finished up several projects remaining from my PhD and had several collaborations with fellow theoreticians and experimentalists. I also expanded one of the databases in the qmbench.net - a database spearheaded by BENCh (RTG 2455).
  • ๐—ฃ๐—ผ๐˜€๐˜๐—ฑ๐—ผ๐—ฐ๐˜๐—ผ๐—ฟ๐—ฎ๐—น ๐—ฅ๐—ฒ๐˜€๐—ฒ๐—ฎ๐—ฟ๐—ฐ๐—ต๐—ฒ๐—ฟ ๐—ฎ๐—ป๐—ฑ ๐——๐—ฎ๐˜๐—ฎ ๐—–๐—ผ๐—ผ๐—ฟ๐—ฑ๐—ถ๐—ป๐—ฎ๐˜๐—ผ๐—ฟ (June 2023 - December 2023)
  • Database handled: qmbench.net
  • ๐—ฃ๐—ผ๐˜€๐˜๐—ฑ๐—ผ๐—ฐ๐˜๐—ผ๐—ฟ๐—ฎ๐—น ๐—ฅ๐—ฒ๐˜€๐—ฒ๐—ฎ๐—ฟ๐—ฐ๐—ต๐—ฒ๐—ฟ (December 2022 - May 2023)
  • BENCh start-up funding for PostDoc position

PhD Student | Quantum Chemistry

Mar 2019 โ€“ Jan 2023 ยท 3 yrs 10 mos

  • ๐—™๐—ฎ๐—ฐ๐˜‚๐—น๐˜๐˜† ๐—ผ๐—ณ ๐—–๐—ต๐—ฒ๐—บ๐—ถ๐˜€๐˜๐—ฟ๐˜†, ๐—œ๐—ป๐˜€๐˜๐—ถ๐˜๐˜‚๐˜๐—ฒ ๐—ผ๐—ณ ๐—ฃ๐—ต๐˜†๐˜€๐—ถ๐—ฐ๐—ฎ๐—น ๐—–๐—ต๐—ฒ๐—บ๐—ถ๐˜€๐˜๐—ฟ๐˜†, ๐—–๐—ผ๐—บ๐—ฝ๐˜‚๐˜๐—ฎ๐˜๐—ถ๐—ผ๐—ป๐—ฎ๐—น ๐—–๐—ต๐—ฒ๐—บ๐—ถ๐˜€๐˜๐—ฟ๐˜† ๐—ฎ๐—ป๐—ฑ ๐—•๐—ถ๐—ผ๐—ฐ๐—ต๐—ฒ๐—บ๐—ถ๐˜€๐˜๐—ฟ๐˜† ๐—š๐—ฟ๐—ผ๐˜‚๐—ฝ
  • Research Training Group (RTG 2455) BENCh: Benchmark experiments for numerical quantum chemistry
  • ๐—ฃ๐—ต๐—— ๐—ง๐—ต๐—ฒ๐˜€๐—ถ๐˜€
  • Local Orbital Analysis of Electronic Correlation in Molecular Systems
  • I belong to the RTG 2455, a high-level research program aiming to provide benchmark experiments for quantum chemical methods benchmarking. I am one of the researchers from the theory part. My project was about local orbital analysis of electronic correlation in molecular systems, supervised by Prof. Dr. Ricardo A. Mata
  • ๐—ฃ๐—ฟ๐—ผ๐—ท๐—ฒ๐—ฐ๐˜๐˜€
  • Analysis of the role of dispersion in chirality recognition
  • Quantification of non-covalent interactions in chiral ketone-alcohol systems
  • Exploring inversion behaviour of expanded helicenes
  • Extension of dispersion interaction density as an overlap - quantitative and qualitative approach in analyzing dispersion forces
  • Development of a diagnostic tool to detect multireference systems using orbital invariant (OI)MP2
  • ๐—ฆ๐—ฐ๐—ถ๐—ฒ๐—ป๐˜๐—ถ๐—ณ๐—ถ๐—ฐ ๐—ง๐˜‚๐˜๐—ผ๐—ฟ๐—ถ๐—ฎ๐—น๐˜€
  • Quantum Chemistry practical courses (master's level) - focused on coding methods on the wavefunction theory
  • Introduction to Theoretical Chemistry (bachelor's level) - introduction of electronic structure calculations to solve different chemical problems
  • Dynamics and Simulation (master's level) - coarse-grained simulations for big molecular systems
  • ๐—ข๐˜๐—ต๐—ฒ๐—ฟ ๐—ง๐˜‚๐˜๐—ผ๐—ฟ๐—ถ๐—ฎ๐—น๐˜€
  • Fast Forward: Research and Project Time Management - once a student then became a tutor for several semesters within 2020-2023. This course is targeted towards graduate students (mostly PhDs, also postdocs and junior group leaders)
  • ๐—ค๐˜‚๐—ฎ๐—ป๐˜๐˜‚๐—บ ๐—–๐—ต๐—ฒ๐—บ๐—ถ๐˜€๐˜๐—ฟ๐˜† ๐—ฃ๐—ฎ๐—ฐ๐—ธ๐—ฎ๐—ด๐—ฒ๐˜€ ๐—ฎ๐—ป๐—ฑ ๐— ๐—ผ๐—น๐—ฒ๐—ฐ๐˜‚๐—น๐—ฎ๐—ฟ ๐—ฉ๐—ถ๐—ฒ๐˜„๐—ฒ๐—ฟ๐˜€
  • Molpro, Orca, Gaussian, PC Gamess/Firefly, LAMMPs, ChemCraft, Gabedit, GaussView, Ortep, VMD, ParaView
Quantum ChemistryComputational ModelingElectronic Structure CalculationsMethod DevelopmentBenchmarking Theory and ExperimentsMultidisciplinary Collaborations

Mindanao state university-iligan institute of technology

Research Assistant | Computational Chemistry

Aug 2018 โ€“ Jan 2019 ยท 5 mos ยท Iligan City, Philippines ยท On-site

  • Computational and Theoretical Chemistry Laboratory, MSU-IIT
  • ๐—ฃ๐—ฟ๐—ผ๐—ท๐—ฒ๐—ฐ๐˜
  • Ab initio Study on Structures and Energetics of Rare Gases Neon and Argon
  • In this phase, I worked with ab initio calculations involving the energetics and structures of molecular ionic clusters. Different composite methods were used for this project, mainly from the Gn family.
  • Software used: Gaussian 16, Gabedit, Chemcraft

University of รฉvora

M.Sc. Exchange Student | Homogeneous Catalysis | Erasmus Mundus Scholar

Jun 2016 โ€“ Jul 2017 ยท 1 yr 1 mo ยท Evora, Portugal

  • ๐—ฃ๐—ฟ๐—ผ๐—ท๐—ฒ๐—ฐ๐˜
  • Synthesis of 5-substituted Dibenzodiazepines
  • It was a great year abroad! Under the support of Erasmus Mundus, specifically EMMA East Program, I had a chance to explore the experimental side of Chemistry. A solid year of research in Universidade de ร‰vora, under the supervision of Prof. Anthony Burke, I had the chance to explore homogeneous catalysis using different Palladium catalysts. The main goal of the project was to synthesize a library of compounds in the family of 5-substituted dibenzodiazepines.
  • ๐—ช๐—ฒ๐˜ ๐—Ÿ๐—ฎ๐—ฏ๐—ผ๐—ฟ๐—ฎ๐˜๐—ผ๐—ฟ๐˜† ๐—ฆ๐—ธ๐—ถ๐—น๐—น๐˜€
  • Handling transition metals (e.g. Ti, Pd) to facilitate Buchwald-Hartwig coupling, Suzuki-Miyaura coupling, condensation and borylation reactions
  • Microwave-assistet and batch sunthesis, organic product isolation techniques, structure elucidation using UV-Vis, IR, Mass Spectrometry, 1D and 2D NMR techniques

Education

The University of Gรถttingen

Dr. rer. nat. โ€” Quantum Chemistry

Mar 2019 โ€“ Nov 2022

University of ร‰vora

Master's Research Exchange

Jan 2016 โ€“ Jan 2017

Mindanao State University-Iligan Institute of Technology

Master of Science - M.Sc.

Aug 2015 โ€“ May 2018

Mindanao State University-Iligan Institute of Technology

Bachelor of Science - B.Sc.

Nov 2009 โ€“ Apr 2014

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