Alain Vaucher  Alain Vaucher photo         

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Research Staff Member
Zurich Research Laboratory, Zurich, Switzerland
  

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2020

Automated extraction of chemical synthesis actions from experimental procedures
Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H. Nair, Philippe Schwaller, Teodoro Laino
Nature Communications 11(1), 2020


2019

GuacaMol: Benchmarking Models for de Novo Molecular Design
Nathan Brown, Marco Fiscato, Marwin H.S. Segler, Alain C. Vaucher
Journal of Chemical Information and Modeling, 2019

Training Neural Nets to Learn Reactive Potential Energy Surfaces using Interactive Quantum Chemistry in Virtual Reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie, Alain C. Vaucher, Markus Reiher, David R. Glowacki
Journal of Physical Chemistry A 123(20), 4486-4499, 2019

Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
Journal of Physical Chemistry A 123(2), 385-399, 2019


2018

Integrated Reaction Path Processing from Sampled Structure Sequences
Michael A. Heuer, Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Journal of Chemical Theory and Computation, 2018

Minimum Energy Paths and Transition States by Curve Optimization
Alain C. Vaucher, Markus Reiher
Journal of Chemical Theory and Computation 14(6), 3091-3099, 2018

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation
Tamara Husch, Alain C. Vaucher, Markus Reiher
International Journal of Quantum Chemistry 118(24), 2018


2017

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
Alain C. Vaucher, Markus Reiher
Journal of Chemical Theory and Computation 13(3), 1219-1228, 2017


2016

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
Adrian H. Muhlbach, Alain C. Vaucher, Markus Reiher
Journal of Chemical Theory and Computation 12(3), 1228-1235, 2016

Realtime feedback from iterative electronic structure calculations
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Journal of Computational Chemistry 37(9), 805-812, 2016

Molecular Propensity as a Driver for Explorative Reactivity Studies
Alain C. Vaucher, Markus Reiher
Journal of Chemical Information and Modeling 56(8), 1470-1478, 2016


2014

Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson, Stephane Redon, Markus Reiher
ChemPhysChem 15(15), 3301-3319, 2014