V. Weber

发表

Direct energy functional minimization under orthogonality constraints.

J. VandeVondele, J. Hutter, V. Weber, 2008, The Journal of chemical physics.

Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation.

Nicolas Bock, Matt Challacombe, Peter Steneteg, 2009, The Journal of chemical physics.

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

Anders M. N. Niklasson, Igor A. Abrikosov, Peter Steneteg, 2010 .

Aromatic Borozene

V. Weber, N. G. Szwacki, C. Tymczak, 2009, Nanoscale research letters.

Higher-order response in O(N) by perturbed projection.

M. Challacombe, V. Weber, A. Niklasson, 2004, The Journal of chemical physics.

Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Γ point

M. Challacombe, E. Schwegler, V. Weber, 2004, cond-mat/0405500.

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

T. Laino, V. Weber, Aris Marcolongo, 2019, Journal of Materials Chemistry A.

Nonorthogonal density-matrix perturbation theory.

M. Challacombe, V. Weber, A. Niklasson, 2005, The Journal of chemical physics.

Higher-order response in O(N) by perturbed projection.

M. Challacombe, V. Weber, A. Niklasson, 2004, The Journal of chemical physics.

Aromatic Borozene

V. Weber, N. G. Szwacki, C. Tymczak, 2009, Nanoscale research letters.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Christian Plessl, Alfio Lazzaro, Joost VandeVondele, 2020, The Journal of chemical physics.

Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide.

V. Weber, D. Asthagiri, B. Pettitt, 2016, The journal of physical chemistry. B.

A smooth script-l1-norm sparseness function for orbital based linear scaling total energy minimization.

J. Hutter, V. Weber, 2008, The Journal of chemical physics.

Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium–Sulfur Batteries

T. Laino, A. Curioni, V. Weber, 2015 .

Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.

Valéry Weber, Anders M N Niklasson, V. Weber, 2007, The Journal of chemical physics.

Parallel algorithm for the computation of the Hartree-Fock exchange matrix: gas phase and periodic parallel ONX.

Valéry Weber, Matt Challacombe, M. Challacombe, 2006, The Journal of chemical physics.

Regularizing Binding Energy Distributions and the Hydration Free Energy of Protein Cytochrome C from All-Atom Simulations.

V. Weber, D. Asthagiri, 2012, Journal of chemical theory and computation.

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.

Michel Waroquier, Marcella Iannuzzi, Valéry Weber, 2009, The Journal of chemical physics.

Conditional Solvation Thermodynamics of Isoleucine in Model Peptides and the Limitations of the Group-Transfer Model

V. Weber, D. Asthagiri, B. Pettitt, 2014, The journal of physical chemistry. B.

Ab initio linear scaling response theory: electric polarizability by perturbed projection.

M. Challacombe, V. Weber, A. Niklasson, 2003, Physical review letters.

Wave function extended Lagrangian Born-Oppenheimer molecular dynamics

V. Weber, A. Niklasson, I. Abrikosov, 2010, 1006.2710.

Sparse matrix multiplication: The distributed block-compressed sparse row library

Joost VandeVondele, Jürg Hutter, Urban Borstnik, 2014, Parallel Comput..

Enhanced MPSM3 for Applications to Quantum Biological Simulations

Constantine Bekas, Alessandro Curioni, Teodoro Laino, 2016, SC16: International Conference for High Performance Computing, Networking, Storage and Analysis.

Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay.

Alessandro Curioni, Teodoro Laino, Valéry Weber, 2015, Journal of chemical theory and computation.

Solvation free energy of the peptide group: its model dependence and implications for the additive-transfer free-energy model of protein stability.

V. Weber, D. Asthagiri, D. Tomar, 2013, Biophysical journal.

Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals.

P. Dixit, V. Weber, D. Asthagiri, 2010, The Journal of chemical physics.

An Information Extraction and Knowledge Graph Platform for Accelerating Biochemical Discoveries pdf

Shuichi Hirose, Yasumitsu Orii, Akihiro Fujita, 2019, ArXiv.

Shedding Light on Lithium/Air Batteries Using Millions of Threads on the BG/Q Supercomputer

Constantine Bekas, Alessandro Curioni, Teodoro Laino, 2014, 2014 IEEE 28th International Parallel and Distributed Processing Symposium.

Potential window of stable stoichiometry of solid-state electrolyte materials

T. Laino, V. Weber, Aris Marcolongo, 2019 .

Communication: regularizing binding energy distributions and thermodynamics of hydration: theory and application to water modeled with classical and ab initio simulations.

V. Weber, D. Asthagiri, S. Merchant, 2011, The Journal of chemical physics.

Communication: Thermodynamics of water modeled using ab initio simulations.

V. Weber, D. Asthagiri, 2010, The Journal of chemical physics.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Rustam Z. Khaliullin, Alice Shoshana Jakobovits, T. Laino, 2020, The Journal of chemical physics.