New Horizons in Computational Chemistry Software

Published 2022

Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme : Investigating Photoexcitations in Large Biomolecular Systems

by Scheurer, Maximilian
Published 2020

Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer : Quantumchemical Simulations

by Ziems, Karl Michael
Published 2019

Guide to Biomolecular Simulations

by Becker, Oren M., Karplus, Martin
Published 2006

Combinatorial Methods for Chemical and Biological Sensors

Published 2009

Modeling Chemical Systems using Cellular Automata

by Kier, Lemont B., Seybold, Paul G., Cheng, Chao-Kun
Published 2005

Chemoinformatics: Theory, Practice, & Products

by Bunin, Barry A., Siesel, Brian, Morales, Guillermo, Bajorath, Jürgen
Published 2007

Consequences of Combinatorial Studies of Positive Electrodes for Li-ion Batteries

by McCalla, Eric
Published 2014

Practical Chemoinformatics

by Karthikeyan, Muthukumarasamy, Vyas, Renu
Published 2014

Structural Bioinformatics: Applications in Preclinical Drug Discovery Process

Published 2019

Atomic Switch : From Invention to Practical Use and Future Prospects

Published 2020

Advances in Computational Toxicology : Methodologies and Applications in Regulatory Science

Published 2019

Computer Simulation of Polymeric Materials : Applications of the OCTA System

Published 2016

Highly Accurate Spectroscopic Parameters from Ab Initio Calculations : The Interstellar Molecules l-C3H+ and C4

by Stein, Christopher J.
Published 2016

QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

Published 2023

Recent Advances in Nanomaterials : Select Proceedings of ICNOC 2022

Published 2024

q-RASAR : A Path to Predictive Cheminformatics

by Roy, Kunal, Banerjee, Arkaprava
Published 2024