Publications by authors named "Valery Weber"

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Subgrapher: visual fingerprinting of chemical structures.
Lucas Morin, Gerhard Ingmar Meijer, Valéry Weber, Luc Van Gool, Peter W J Staar

J Cheminform· September 2025

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Author Correction: PatCID: an open-access dataset of chemical structures in patent documents.
Lucas Morin, Valéry Weber, Gerhard Ingmar Meijer, Fisher Yu, Peter W J Staar

Nat Commun· January 2025

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PatCID: an open-access dataset of chemical structures in patent documents.
Lucas Morin, Valéry Weber, Gerhard Ingmar Meijer, Fisher Yu, Peter W J Staar

Nat Commun· August 2024

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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
Thomas D Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V Rybkin, Patrick Seewald, Valéry Weber

J Chem Phys· May 2020

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Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide.
Dheeraj S Tomar, Valéry Weber, B Montgomery Pettitt, D Asthagiri

J Phys Chem B· January 2016

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Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay.
Valéry Weber, Teodoro Laino, Alexander Pozdneev, Irina Fedulova, Alessandro Curioni

J Chem Theory Comput· July 2015

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Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model.
Dheeraj S Tomar, Valéry Weber, B Montgomery Pettitt, D Asthagiri

J Phys Chem B· April 2014

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Solvation free energy of the peptide group: its model dependence and implications for the additive-transfer free-energy model of protein stability.
Dheeraj S Tomar, D Asthagiri, Valéry Weber

Biophys J· September 2013

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Regularizing Binding Energy Distributions and the Hydration Free Energy of Protein Cytochrome C from All-Atom Simulations.
Valéry Weber, D Asthagiri

J Chem Theory Comput· September 2012

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Communication: regularizing binding energy distributions and thermodynamics of hydration: theory and application to water modeled with classical and ab initio simulations.
Valéry Weber, Safir Merchant, D Asthagiri

J Chem Phys· November 2011

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Communication: Thermodynamics of water modeled using ab initio simulations.
Valéry Weber, D Asthagiri

J Chem Phys· October 2010

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Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals.
Valéry Weber, Safir Merchant, Purushottam D Dixit, D Asthagiri

J Chem Phys· May 2010

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Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.
Valéry Weber, Marcella Iannuzzi, Samuele Giani, Jürg Hutter, Reinout Declerck

J Chem Phys· July 2009

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Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.
Anders M N Niklasson, Peter Steneteg, Anders Odell, Nicolas Bock, Matt Challacombe, Valery Weber

J Chem Phys· June 2009

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A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization.
Valéry Weber, Jürg Hutter

J Chem Phys· February 2008

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Direct energy functional minimization under orthogonality constraints.
Valéry Weber, Joost VandeVondele, Jürg Hutter, Anders M N Niklasson

J Chem Phys· February 2008

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Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.
Anders M N Niklasson, Valéry Weber

J Chem Phys· August 2007

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Parallel algorithm for the computation of the Hartree-Fock exchange matrix: gas phase and periodic parallel ONX.
Valéry Weber, Matt Challacombe

J Chem Phys· September 2006

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Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.
Valéry Weber, Claude Daul, Matt Challacombe

J Chem Phys· June 2006

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Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.
Valéry Weber, Christopher J Tymczak, Matt Challacombe

J Chem Phys· June 2006

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Higher-order response in O(N) by perturbed projection.
Valéry Weber, Anders M N Niklasson, Matt Challacombe

J Chem Phys· July 2005

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Nonorthogonal density-matrix perturbation theory.
Anders M N Niklasson, Valéry Weber, Matt Challacombe

J Chem Phys· July 2005

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Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Gamma point.
C J Tymczak, Valéry T Weber, Eric Schwegler, Matt Challacombe

J Chem Phys· March 2005

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Ab initio linear scaling response theory: electric polarizability by perturbed projection.
Valéry Weber, Anders M N Niklasson, Matt Challacombe

Phys Rev Lett· May 2004

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One-pot rhodium(i)-catalyzed hydroboration of alkenes: radical conjugate addition.
Philippe Renaud, Cyril Ollivier, Valéry Weber

J Org Chem· July 2003

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