Related references
Note: Only part of the references are listed.Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
Martin Stoehr et al.
NATURE COMMUNICATIONS (2021)
Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA-ellipticine and buckycatcher-fullerene
Francisco Ballesteros et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
The MRCC program system: Accurate quantum chemistry from water to proteins
Mihaly Kallay et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
Brian D. Nguyen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications
Laszlo Gyeyi-Nagy et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy
Jiu-Li Chen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
R. J. Needs et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
Kousuke Nakano et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
Benedikt M. Floeser et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Deep-neural-network solution of the electronic Schrodinger equation
Jan Hermann et al.
NATURE CHEMISTRY (2020)
Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set
Anouar Benali et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Ab initio solution of the many-electron Schrodinger equation with deep neural networks
David Pfau et al.
PHYSICAL REVIEW RESEARCH (2020)
Assessing the accuracy of the Jastrow antisymmetrized geminal power in the H4 model system
C. Genovese et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene
Adeayo O. Ajala et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Comment on Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
Kenneth D. Jordan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
Kevin Carter-Fenk et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers
Jerome F. Gonthier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
Peter R. Nagy et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks
Daniele Ongari et al.
ACS CENTRAL SCIENCE (2019)
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
Andrea Zen et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
Ke Liao et al.
NPJ COMPUTATIONAL MATERIALS (2019)
Understanding non-covalent interactions in larger molecular complexes from first principles
Yasmine S. Al-Hamdani et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
Jan Gerit Brandenburg et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit
Manoj K. Kesharwani et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2018)
B97-3c: A revised low-cost variant of the B97-D density functional method
Jan Gerit Brandenburg et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites
Yongjin Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications
Peter R. Nagy et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach
Yi Wang et al.
NATURE COMMUNICATIONS (2018)
Explicitly correlated local coupled-cluster methods using pair natural orbitals
Qianli Ma et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Shape and energy consistent pseudopotentials for correlated electron systems
J. R. Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
Yasmine S. Al-Hamdani et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
Fabijan Pavosevic et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform
Peter R. Nagy et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution Analysis
Jakob S. Kottmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Long-Range Repulsion Between Spatially Confined van der Waals Dimers
Mainak Sadhukhan et al.
PHYSICAL REVIEW LETTERS (2017)
Nanoscale π-π stacked molecules are bound by collective charge fluctuations
Jan Hermann et al.
NATURE COMMUNICATIONS (2017)
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Jan Hermann et al.
CHEMICAL REVIEWS (2017)
Noncovalent Interactions by Quantum Monte Carlo
Matus Dubecky et al.
CHEMICAL REVIEWS (2016)
Dispersion-Corrected Mean-Field Electronic Structure Methods
Stefan Grimme et al.
CHEMICAL REVIEWS (2016)
Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes
Jann A. Frey et al.
CHEMICAL REVIEWS (2016)
Quantum Monte Carlo with very large multideterminant wavefunctions
Anthony Scemama et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Toward Accurate Adsorption Energetics on Clay Surfaces
Andrea Zen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale
Alberto Ambrosetti et al.
SCIENCE (2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
Andrea Zen et al.
PHYSICAL REVIEW B (2016)
Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics
Jens Antony et al.
CHEMICAL COMMUNICATIONS (2015)
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
Anders S. Christensen et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Quantum Monte Carlo calculation of the binding energy of the beryllium dimer
Michael J. Deible et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Chemical accuracy from quantum Monte Carlo for the benzene dimer
Sam Azadi et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes
Rebecca Sure et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Non local van der Waals Corrections
Joaquin Calbo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Extensions and applications of the A24 data set of accurate interaction energies
Jan Rezac et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems
Gunnar Schmitz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Jun Yang et al.
SCIENCE (2014)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
Matus Dubecky et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
Robert Sedlak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Towards an exact description of electronic wavefunctions in real solids
George H. Booth et al.
NATURE (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Multideterminant Wave Functions in Quantum Monte Carlo
Miguel A. Morales et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Size-Selective Encapsulation of C-60 by [10]Cycloparaphenylene: Formation of the Shortest Fullerene-Peapod
Takahiro Iwamoto et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
Biswajit Santra et al.
PHYSICAL REVIEW LETTERS (2011)
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
Michele Casula et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods
Glen R. Jenness et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory
Joachim Friedrich et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Local correlation calculations using standard and renormalized coupled-cluster approaches
Wei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL AND EXAMPLES
Jan Rezac et al.
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2008)
Challenges in modeling materials properties without experimental input
Emily A. Carter
SCIENCE (2008)
Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods
Sandro Sorella et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
JR Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
JR Trail et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Complexation of a carbon nanoring with fullerenes
T Kawase et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)
Noncovalent interactions: A challenge for experiment and theory
K Muller-Dethlefs et al.
CHEMICAL REVIEWS (2000)
Share Paper
