标题
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
作者
关键词
-
出版物
Journal of Chemical Theory and Computation
Volume -, Issue -, Pages -
出版商
American Chemical Society (ACS)
发表日期
2022-12-11
DOI
10.1021/acs.jctc.2c00958
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Metal-Organic Frameworks Properties from Hybrid Density Functional Approximations
- (2022) Lorenzo Donà et al. JOURNAL OF CHEMICAL PHYSICS
- Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50
- (2022) Markus Bursch et al. JOURNAL OF CHEMICAL PHYSICS
- BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations
- (2022) Joachim Laun et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Defect Engineering in Metal–Organic Framework Nanocrystals: Implications for Mechanical Properties and Performance
- (2022) Annika F. Möslein et al. ACS Applied Nano Materials
- Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description
- (2022) Raymond G. Schireman et al. Journal of Chemical Theory and Computation
- Many recent density functionals are numerically ill-behaved
- (2022) Susi Lehtola et al. JOURNAL OF CHEMICAL PHYSICS
- Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals
- (2021) Alessandro Cossard et al. Journal of Physical Chemistry Letters
- BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations
- (2021) Joachim Laun et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes
- (2021) Naiara Leticia Marana et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
- (2021) Jacques K. Desmarais et al. JOURNAL OF CHEMICAL PHYSICS
- Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation
- (2021) Jacques K. Desmarais et al. Journal of Chemical Theory and Computation
- Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method
- (2021) Jacques K. Desmarais et al. Journal of Chemical Theory and Computation
- Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride
- (2021) Alessandro Cossard et al. MOLECULES
- Tunable Fluorescein-Encapsulated Zeolitic Imidazolate Framework-8 Nanoparticles for Solid-State Lighting
- (2021) Tao Xiong et al. ACS Applied Nano Materials
- Elucidating the Drug Release from Metal–Organic Framework Nanocomposites via In Situ Synchrotron Microspectroscopy and Theoretical Modeling
- (2020) Barbara E. Souza et al. ACS Applied Materials & Interfaces
- WIEN2k: An APW+lo program for calculating the properties of solids
- (2020) Peter Blaha et al. JOURNAL OF CHEMICAL PHYSICS
- NWChem: Past, present, and future
- (2020) E. Aprà et al. JOURNAL OF CHEMICAL PHYSICS
- TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
- (2020) Sree Ganesh Balasubramani et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
- (2020) Loredana Edith Daga et al. Journal of Chemical Theory and Computation
- The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
- (2020) Pierpaolo Morgante et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Systematics of Atomic Orbital Hybridization of Coordination Polyhedra: Role of f Orbitals
- (2020) R. Bruce King MOLECULES
- Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
- (2020) James W. Furness et al. Journal of Physical Chemistry Letters
- Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate
- (2020) Jefferson Maul et al. Journal of Physical Chemistry Letters
- Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
- (2019) Alessandro Erba et al. Journal of Chemical Theory and Computation
- Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
- (2019) Alessandro Erba et al. Journal of Chemical Theory and Computation
- BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations
- (2019) Daniel Vilela Oliveira et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Fundamental Role of Fock Exchange in Relativistic Density Functional Theory
- (2019) Jacques K. Desmarais et al. Journal of Physical Chemistry Letters
- Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory
- (2019) Jacques K. Desmarais et al. JOURNAL OF CHEMICAL PHYSICS
- Charge densities in actinide compounds: strategies for data reduction and model building
- (2019) Christopher G. Gianopoulos et al. IUCrJ
- Adding Anisotropy to the Standard Quasi-Harmonic Approximation Still Fails in Several Ways to Capture Organic Crystal Thermodynamics
- (2019) Nathan S. Abraham et al. CRYSTAL GROWTH & DESIGN
- Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method
- (2019) Jarno Linnera et al. JOURNAL OF CHEMICAL PHYSICS
- Elucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
- (2019) Maddalena D’Amore et al. Journal of Physical Chemistry C
- Accuracy of Dispersion-Corrected Density Functional Theory Calculations of Elastic Tensors of Organic Molecular Structures
- (2019) Bjoern Winkler et al. CRYSTAL GROWTH & DESIGN
- Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules
- (2019) Lorenzo Maschio et al. Journal of Chemical Theory and Computation
- Elastically Flexible Crystals have Disparate Mechanisms of Molecular Movement Induced by Strain and Heat
- (2018) Aidan J Brock et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Simplified DFT methods for consistent structures and energies of large systems
- (2018) Eike Caldeweyher et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets
- (2018) Lorenzo Maschio THEORETICAL CHEMISTRY ACCOUNTS
- Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals
- (2018) J. K. Desmarais et al. THEORETICAL CHEMISTRY ACCOUNTS
- Quantum-mechanical condensed matter simulations with CRYSTAL
- (2018) Roberto Dovesi et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids
- (2018) Seyed Mohamad Moosavi et al. ACS Central Science
- Revised M06 density functional for main-group and transition-metal chemistry
- (2018) Ying Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Thermal Gradient Approach for the Quasi-harmonic Approximation and Its Application to Improved Treatment of Anisotropic Expansion
- (2018) Nathan S. Abraham et al. Journal of Chemical Theory and Computation
- Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy
- (2018) Wei Zhang et al. Journal of Physical Chemistry C
- Thermo-Elasticity of Materials from Quasi-Harmonic Calculations
- (2018) Maurizio Destefanis et al. Minerals
- Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals
- (2017) Giuseppe Sansone et al. JOURNAL OF CHEMICAL PHYSICS
- Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
- (2017) A. Erba et al. Journal of Chemical Theory and Computation
- Thermodynamics of the Flexible Metal–Organic Framework Material MIL-53(Cr) From First-Principles
- (2017) Eric Cockayne Journal of Physical Chemistry C
- Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
- (2017) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
- Self-consistent hybrid functionals for solids: a fully-automated implementation
- (2017) A Erba JOURNAL OF PHYSICS-CONDENSED MATTER
- Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
- (2017) Narbe Mardirossian et al. MOLECULAR PHYSICS
- Atomic resolution of structural changes in elastic crystals of copper(II) acetylacetonate
- (2017) Anna Worthy et al. Nature Chemistry
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
- (2017) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
- (2017) Ying Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The role of the 5f valence orbitals of early actinides in chemical bonding
- (2017) T. Vitova et al. Nature Communications
- Py SCF: the Python-based simulations of chemistry framework
- (2017) Qiming Sun et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Alloying effect on the elastic properties of refractory high-entropy alloys
- (2017) Li-Yun Tian et al. MATERIALS & DESIGN
- Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
- (2016) Alessandro Erba et al. CHEMICAL COMMUNICATIONS
- Recent developments in the ABINIT software package
- (2016) X. Gonze et al. COMPUTER PHYSICS COMMUNICATIONS
- Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
- (2016) Fabien Tran et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals
- (2016) Michele Cutini et al. Journal of Chemical Theory and Computation
- MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
- (2016) Haoyu S. Yu et al. Journal of Chemical Theory and Computation
- Mixed-matrix membranes of zeolitic imidazolate framework (ZIF-8)/Matrimid nanocomposite: Thermo-mechanical stability and viscoelasticity underpinning membrane separation performance
- (2016) E.M. Mahdi et al. JOURNAL OF MEMBRANE SCIENCE
- Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation
- (2016) Ctirad Červinka et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Resolution of the Band Gap Prediction Problem for Materials Design
- (2016) Jason M. Crowley et al. Journal of Physical Chemistry Letters
- Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
- (2016) Jan Gerit Brandenburg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations
- (2016) J. Maul et al. THEORETICAL CHEMISTRY ACCOUNTS
- Elucidating the fundamental forces in protein crystal formation: the case of crambin
- (2016) Massimo Delle Piane et al. Chemical Science
- MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
- (2016) Haoyu S. Yu et al. Chemical Science
- How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
- (2016) Yonaton N. Heit et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Chemical, thermal and mechanical stabilities of metal–organic frameworks
- (2016) Ashlee J. Howarth et al. Nature Reviews Materials
- Volumetric influence on the mechanical behavior of organic solids: The case of aspirin and paracetamol addressed via dispersion corrected DFT
- (2015) Kapil Adhikari et al. CHEMICAL PHYSICS LETTERS
- Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni
- (2015) Jin-Chong Tan et al. CRYSTENGCOMM
- In silico infrared and Raman spectroscopy under pressure: The case of CaSnO3 perovskite
- (2015) J. Maul et al. JOURNAL OF CHEMICAL PHYSICS
- Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite
- (2015) A. Erba et al. JOURNAL OF CHEMICAL PHYSICS
- Consistent structures and interactions by density functional theory with small atomic orbital basis sets
- (2015) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime
- (2015) A. Erba et al. JOURNAL OF CHEMICAL PHYSICS
- Electron density analysis of large (molecular and periodic) systems: A parallel implementation
- (2015) Silvia Casassa et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
- (2015) Pascal Pernot et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Predicting Elastic Properties of β-HMX from First-Principles Calculations
- (2015) Qing Peng et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3
- (2015) Alessandro Erba et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride
- (2015) A. Erba et al. PHYSICAL REVIEW LETTERS
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- First principles phonon calculations in materials science
- (2015) Atsushi Togo et al. SCRIPTA MATERIALIA
- Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics
- (2015) Katrine L. Svane et al. Journal of Materials Chemistry C
- CRYSTAL14: A program for theab initioinvestigation of crystalline solids
- (2014) Roberto Dovesi et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
- (2014) Roberto Orlando et al. JOURNAL OF CHEMICAL PHYSICS
- On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques
- (2014) A. Erba JOURNAL OF CHEMICAL PHYSICS
- Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
- (2014) Anna Weigand et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Hybrid functionals applied to perovskites
- (2014) Cesare Franchini JOURNAL OF PHYSICS-CONDENSED MATTER
- Density functional theory in the solid state
- (2014) P. J. Hasnip et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Ab initiostudy of AlN: Anisotropic thermal expansion, phase diagram, and high-temperature rocksalt to wurtzite phase transition
- (2014) Steve Schmerler et al. PHYSICAL REVIEW B
- Self-consistent hybrid functional for condensed systems
- (2014) Jonathan H. Skone et al. PHYSICAL REVIEW B
- f-Orbital covalency in the actinocenes (An = Th–Cm): multiconfigurational studies and topological analysis
- (2014) Andrew Kerridge RSC Advances
- Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
- (2014) Lila Bouëssel du Bourg et al. APL Materials
- Theoretical insights into the chemical bonding in actinide complexes
- (2013) Jean-Pierre Dognon COORDINATION CHEMISTRY REVIEWS
- Accuracy of relativistic energy-consistent pseudopotentials for superheavy elements 111–118: Molecular calibration calculations
- (2013) Tim Hangele et al. JOURNAL OF CHEMICAL PHYSICS
- Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic effects
- (2013) Tim Hangele et al. JOURNAL OF CHEMICAL PHYSICS
- Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
- (2013) Narbe Mardirossian et al. Journal of Chemical Theory and Computation
- Corrected small basis set Hartree-Fock method for large systems
- (2013) Rebecca Sure et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
- (2013) Jan Gerit Brandenburg et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Seamless and Accurate Modeling of Organic Molecular Materials
- (2013) Anthony M. Reilly et al. Journal of Physical Chemistry Letters
- Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter
- (2013) David Koller et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- The high-throughput highway to computational materials design
- (2013) Stefano Curtarolo et al. NATURE MATERIALS
- Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
- (2013) A. Daniel Boese et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Elastic properties of six silicate garnet end members from accurate ab initio simulations
- (2013) Alessandro Erba et al. PHYSICS AND CHEMISTRY OF MINERALS
- Density functional theory in materials science
- (2013) Jörg Neugebauer et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Covalency in f-element complexes
- (2012) Michael L. Neidig et al. COORDINATION CHEMISTRY REVIEWS
- Accurate relativistic energy-consistent pseudopotentials for the superheavy elements 111 to 118 including quantum electrodynamic effects
- (2012) Tim Hangele et al. JOURNAL OF CHEMICAL PHYSICS
- A benchmark for non-covalent interactions in solids
- (2012) A. Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
- (2012) Holger Kruse et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation
- (2012) Giovanni Scalmani et al. Journal of Chemical Theory and Computation
- Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations
- (2012) Michael F. Peintinger et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Ferroelectric Soft Mode in aSrTiO3Thin Film Impulsively Driven to the Anharmonic Regime Using Intense Picosecond Terahertz Pulses
- (2012) I. Katayama et al. PHYSICAL REVIEW LETTERS
- Relativistic Pseudopotentials: Their Development and Scope of Applications
- (2011) Michael Dolg et al. CHEMICAL REVIEWS
- Chemical Bonding in Cesium Uranyl Chloride Based on the Experimental Electron Density Distribution
- (2011) Vladimir V. Zhurov et al. INORGANIC CHEMISTRY
- S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Characterization of Bonding in Cesium Uranyl Chloride: Topological Analysis of the Experimental Charge Density
- (2011) Vladimir V. Zhurov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Computational modeling of actinide materials and complexes
- (2011) Per Söderlind et al. MRS BULLETIN
- Quasiharmonic thermal elasticity of crystals: An analytical approach
- (2011) Zhongqing Wu et al. PHYSICAL REVIEW B
- Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
- (2011) I. J. Bush et al. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Pseudopotentials and modelpotentials
- (2011) Xiaoyan Cao et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Arbitrary-Order Density Functional Response Theory from Automatic Differentiation
- (2010) Ulf Ekström et al. Journal of Chemical Theory and Computation
- Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
- (2010) Steven E. Wheeler et al. Journal of Chemical Theory and Computation
- Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term
- (2010) Bartolomeo Civalleri et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density-Functional Perturbation Theory for Quasi-Harmonic Calculations
- (2010) S. Baroni et al. Reviews in Mineralogy & Geochemistry
- Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
- (2009) W.F. Perger et al. COMPUTER PHYSICS COMMUNICATIONS
- Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
- (2009) Erin R. Johnson et al. JOURNAL OF CHEMICAL PHYSICS
- On the use of symmetry in theab initioquantum mechanical simulation of nanotubes and related materials
- (2009) Yves Noel et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride†
- (2009) Michael Dolg et al. JOURNAL OF PHYSICAL CHEMISTRY A
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations
- (2008) P. Ugliengo et al. ADVANCED MATERIALS
- CI Study of CO adsorption on MgO(100)
- (2008) Changyong Qin CHEMICAL PHYSICS LETTERS
- Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
- (2008) Rosendo Valero et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects
- (2008) Mauro Ferrero et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.
- (2008) Mauro Ferrero et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized gradient approximation model exchange holes for range-separated hybrids
- (2008) Thomas M. Henderson et al. JOURNAL OF CHEMICAL PHYSICS
- The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code
- (2008) Mauro Ferrero et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Hybrid functionals applied to extended systems
- (2008) M Marsman et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- SrTiO3andBaTiO3revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
- (2008) Roman Wahl et al. PHYSICAL REVIEW B
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now