Alexandre Tkatchenko
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Chemistry Physics
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(Suggest an Edit or Addition)Alexandre Tkatchenko's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. (2009) (3793)
- Fast and accurate modeling of molecular atomization energies with machine learning. (2011) (1250)
- Quantum-chemical insights from deep tensor neural networks (2016) (983)
- Reproducibility in density functional theory calculations of solids (2016) (976)
- SchNet - A deep learning architecture for molecules and materials. (2017) (957)
- Accurate and efficient method for many-body van der Waals interactions. (2012) (879)
- Machine learning of accurate energy-conserving molecular force fields (2016) (694)
- SchNet: A continuous-filter convolutional neural network for modeling quantum interactions (2017) (603)
- Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space (2015) (541)
- Machine learning of molecular electronic properties in chemical compound space (2013) (507)
- Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. (2013) (495)
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions (2012) (459)
- Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. (2012) (442)
- Towards exact molecular dynamics simulations with machine-learned force fields (2018) (413)
- Long-range correlation energy calculated from coupled atomic response functions. (2013) (411)
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. (2020) (341)
- Machine learning for molecular simulation (2019) (341)
- First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. (2017) (339)
- Report on the sixth blind test of organic crystal structure prediction methods (2016) (301)
- Machine Learning Force Fields (2020) (289)
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions (2019) (252)
- Stacking and registry effects in layered materials: the case of hexagonal boron nitride. (2010) (250)
- Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. (2011) (243)
- Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals. (2013) (236)
- Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces (2010) (236)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- Scaling laws for van der Waals interactions in nanostructured materials (2013) (226)
- Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding (2012) (225)
- Materials perspective on Casimir and van der Waals interactions (2015) (217)
- SchNetPack: A Deep Learning Toolbox For Atomistic Systems. (2018) (211)
- Many-body van der Waals interactions in molecules and condensed matter (2014) (209)
- Dispersion-corrected Møller-Plesset second-order perturbation theory. (2009) (201)
- Wavelike charge density fluctuations and van der Waals interactions at the nanoscale (2016) (192)
- Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. (2010) (190)
- Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces (2014) (186)
- On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. (2008) (178)
- Hydrogen bonds and van der waals forces in ice at ambient and high pressures. (2011) (177)
- Collective many-body van der Waals interactions in molecular systems (2012) (166)
- Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. (2014) (162)
- Exploring chemical compound space with quantum-based machine learning (2019) (161)
- Performance of various density-functional approximations for cohesive properties of 64 bulk solids (2018) (159)
- Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations. (2010) (158)
- Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems. (2014) (148)
- Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems (2021) (148)
- Many-body dispersion interactions in molecular crystal polymorphism. (2012) (142)
- Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response (2013) (140)
- van der Waals dispersion interactions in molecular materials: beyond pairwise additivity (2015) (136)
- Adsorption geometry determination of single molecules by atomic force microscopy. (2013) (128)
- Role of dispersion interactions in the polymorphism and entropic stabilization of the aspirin crystal. (2014) (127)
- Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond. (2014) (127)
- sGDML: Constructing accurate and data efficient molecular force fields using machine learning (2018) (124)
- Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem. (2012) (124)
- Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. (2017) (124)
- Learning Invariant Representations of Molecules for Atomization Energy Prediction (2012) (117)
- Van der Waals interactions in ionic and semiconductor solids. (2011) (115)
- Seamless and Accurate Modeling of Organic Molecular Materials. (2013) (113)
- On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. (2013) (108)
- Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory (2016) (104)
- Reliable and practical computational description of molecular crystal polymorphs (2018) (101)
- Machine learning for chemical discovery (2020) (99)
- First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017) (96)
- First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects. (2012) (96)
- Current Understanding of Van der Waals Effects in Realistic Materials (2015) (95)
- Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers. (2010) (92)
- Sliding mechanisms in multilayered hexagonal boron nitride and graphene: the effects of directionality, thickness, and sliding constraints. (2015) (91)
- Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. (2011) (87)
- Gravito-inertial and pressure modes detected in the B3 IV CoRoT target HD 43317 (2012) (80)
- Molecular switches from benzene derivatives adsorbed on metal surfaces (2013) (78)
- Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. (2013) (74)
- Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems. (2020) (73)
- Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals. (2015) (73)
- Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces. (2019) (72)
- Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional. (2015) (71)
- Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems (2008) (70)
- Theory and practice of modeling van der Waals interactions in electronic-structure calculations. (2019) (69)
- Advances in Density-Functional Calculations for Materials Modeling (2019) (66)
- Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces (2016) (66)
- Nanoscale π–π stacked molecules are bound by collective charge fluctuations (2017) (66)
- Many-Body Descriptors for Predicting Molecular Properties with Machine Learning: Analysis of Pairwise and Three-Body Interactions in Molecules. (2018) (65)
- Many-body dispersion effects in the binding of adsorbates on metal surfaces. (2015) (62)
- Non-additivity of molecule-surface van der Waals potentials from force measurements (2014) (62)
- Fast and accurate quantum Monte Carlo for molecular crystals (2018) (56)
- Understanding the structure and electronic properties of molecular crystals under pressure: application of dispersion corrected DFT to oligoacenes. (2013) (53)
- Van der Waals interactions determine selectivity in catalysis by metallic gold. (2014) (52)
- Understanding non-covalent interactions in larger molecular complexes from first principles (2019) (48)
- Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks. (2020) (47)
- Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning (2018) (43)
- Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111) (2013) (43)
- Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional. (2017) (39)
- Quantum tunneling of thermal protons through pristine graphene. (2016) (39)
- Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions (2019) (38)
- Resolution-of-identity approach to Hartree – Fock (2012) (37)
- Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts (2017) (37)
- Electrodynamic response and stability of molecular crystals (2012) (37)
- QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules (2020) (37)
- Role of methyl-induced polarization in ion binding (2013) (37)
- Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111) (2013) (36)
- Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory (2006) (36)
- Electronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory (2011) (35)
- Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. (2017) (34)
- Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. (2016) (34)
- Long-Range Repulsion Between Spatially Confined van der Waals Dimers. (2016) (33)
- Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111). (2012) (33)
- Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures (2013) (32)
- Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations (2011) (31)
- Machine Learning Meets Quantum Physics (2020) (30)
- Modeling quantum nuclei with perturbed path integral molecular dynamics† †Electronic supplementary information (ESI) available: Heat capacity estimator and first and second-order cumulant expansions of the TI approach. See DOI: 10.1039/c5sc03443d (2015) (30)
- Interactions between large molecules pose a puzzle for reference quantum mechanical methods (2020) (30)
- Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius. (2018) (29)
- Benzene adsorbed on Si(001): The role of electron correlation and finite temperature (2012) (29)
- Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals. (2019) (28)
- Roadmap on Machine learning in electronic structure (2022) (28)
- Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors. (2013) (28)
- Quantum-chemical insights from interpretable atomistic neural networks (2018) (27)
- Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. (2018) (27)
- Quantitative imaging of electric surface potentials with single-atom sensitivity (2019) (27)
- Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine (2019) (27)
- Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction (2017) (26)
- Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects. (2019) (25)
- Molecular basis for higher affinity of SARS‐CoV‐2 spike RBD for human ACE2 receptor (2021) (25)
- Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters. (2014) (24)
- Machine Learning Force Fields: Recent Advances and Remaining Challenges. (2021) (23)
- Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. (2017) (23)
- Decametric survey of discrete sources in the Northern sky (1978) (23)
- Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. (2016) (23)
- Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions. (2018) (22)
- Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature (2020) (22)
- High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons (2014) (21)
- Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional. (2013) (21)
- Tailoring van der Waals dispersion interactions with external electric charges (2018) (20)
- Charge transfer and adsorption energies in the iodine–Pt(111) interaction (2005) (20)
- Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). (2016) (20)
- Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields. (2020) (20)
- Phase transition between cubic and monoclinic polymorphs of the tetracyanoethylene crystal: the role of temperature and kinetics (2012) (17)
- Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces. (2015) (17)
- Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules. (2021) (16)
- Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks. (2021) (16)
- Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies (2016) (16)
- From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates (2020) (16)
- First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach. (2018) (15)
- BIGDML—Towards accurate quantum machine learning force fields for materials (2021) (15)
- Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. (2017) (15)
- Binding energies of benzene on coinage metal surfaces: Equal stability on different metals. (2018) (15)
- Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions (2017) (13)
- Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies (2014) (12)
- Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials. (2018) (12)
- Interaction Potentials in Molecules and Non-Local Information in Chemical Space (2014) (12)
- Learning representations of molecules and materials with atomistic neural networks (2018) (11)
- Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces (2018) (11)
- Commensurate monolayers on surfaces: Geometry and ground states (2007) (11)
- Nature of Hydrogen Bonds and S···S Interactions in the l-Cystine Crystal. (2016) (11)
- Stability of functionalized platform molecules on Au(111). (2018) (11)
- Phonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales. (2018) (11)
- Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). (2017) (10)
- Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles (2018) (10)
- Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials (2020) (10)
- Tuning the work function of stepped metal surfaces by adsorption of organic molecules (2017) (10)
- Potential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: the case of (3 x 3)-I-Pt(111). (2006) (10)
- Machine learning of material properties: Predictive and interpretable multilinear models (2022) (10)
- First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis (2017) (10)
- Adsorption site, core level shifts and charge transfer on the Pd(1 1 1)–I(√3 × √3) surface (2006) (10)
- Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical Insights (2019) (10)
- Nonadditivity of the Adsorption Energies of Linear Acenes on Au(111): Molecular Anisotropy and Many-Body Effects. (2019) (9)
- Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields. (2019) (9)
- Improving molecular force fields across configurational space by combining supervised and unsupervised machine learning. (2021) (9)
- Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework. (2016) (9)
- Tuning Intermolecular Interactions with Nanostructured Environments (2017) (8)
- Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations (2022) (8)
- Molecular Seesaw: Intricate Dynamics and Versatile Chemistry of Heteroaromatics on Metal Surfaces. (2017) (8)
- Accurate Molecular Dynamics Enabled by Efficient Physically Constrained Machine Learning Approaches (2019) (8)
- Accurate global machine learning force fields for molecules with hundreds of atoms (2022) (8)
- Detailed characterization of (3 x 3) iodine adlayer on Pt(111) by unequal-sphere packing model. (2005) (7)
- Improved description of ligand polarization enhances transferability of ion-ligand interactions. (2020) (7)
- Modeling Nonreactive Molecule-Surface Systems on Experimentally Relevant Time and Length Scales: Dynamics and Conductance of Polyfluorene on Au(111). (2018) (7)
- Analytic theory of hexagonal monolayer interacting with hexagonal substrate (2006) (6)
- Sadhukhan and Tkatchenko Reply. (2018) (6)
- Predictive QM/MM modeling of modulations in protein-protein binding by lysine methylation. (2020) (6)
- Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors (2017) (6)
- Fine-Structure Constant Connects Electronic Polarizability and Geometric van-der-Waals Radius of Atoms. (2021) (6)
- Author Correction: Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine (2019) (6)
- Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems. (2020) (6)
- Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI). (2020) (6)
- Ruppet al.Reply (2012) (6)
- Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide (2021) (6)
- Uniaxial negative thermal expansion and metallophilicity in Cu3[Co(CN)6] (2017) (5)
- Impact of nuclear vibrations on van der Waals and Casimir interactions at zero and finite temperature (2018) (5)
- Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system (2004) (5)
- Unequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111). (2005) (5)
- Quantum framework for describing retarded and nonretarded molecular interactions in external electric fields (2021) (5)
- Quantum Mechanics of Proteins in Water: The role of Plasmon-like Solute-Solvent Interactions (2019) (5)
- Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning. (2021) (4)
- Fine-Structure Constant Connects the Polarizability of Atoms and Vacuum (2020) (4)
- Reply to Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning" (2012) (4)
- Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. (2018) (4)
- Describing both Dispersion and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers (2010) (4)
- Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)] (2009) (4)
- Towards exact molecular dynamics simulations with machine-learned force fields (2018) (3)
- Nonlocal Electronic Correlations in the Cohesive Properties of High-Pressure Hydrogen Solids. (2020) (3)
- Long range correlation energy from coupled atomic response functions (2014) (3)
- Fast and Accurate Modeling of Molecular Energies with Machine Learning (2012) (3)
- Classification of hexagonal adlayer arrangements by means of collective geometrical properties. (2006) (3)
- Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites. (2022) (3)
- Comprehensive study of the potential energy surface minima of a monolayer on (111) surface (2007) (3)
- Modeling Molecular Spectra with Interpretable Atomistic Neural Networks (2019) (3)
- Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules (2022) (3)
- Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs (2018) (3)
- Methyl-induced Polarization Destabilizes Non-covalent Interactions of N-methylated Lysines. (2021) (3)
- Molecular basis for SARS-CoV-2 spike affinity for human ACE2 receptor (2020) (2)
- Adsorption of Atoms and Molecules on Surfaces: Density-Functional Theory with Screened van der Waals Interactions (2016) (2)
- m nuclei with perturbed path integral molecular dynamics † (2016) (2)
- The UTR-2 Very Low-Frequency Sky Survey Data (Braude+ 1978-2002) (2007) (2)
- Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers (2021) (2)
- Comment on “The Origin of Surface Stress Induced by Adsorption of Iodine on Gold” (2007) (2)
- Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations. (2021) (2)
- Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model (2022) (2)
- Molecular Interactions Induced by an Electric Field in Quantum Mechanics and Quantum Electrodynamics (2021) (2)
- SCIENTIFIC HIGHLIGHT OF THE MONTH Many-Body van der Waals Interactions in Biology , Chemistry , and Physics (2012) (1)
- Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations (2006) (1)
- Accurate van-der-Waals interactions from (semi)-local density functional theory (2009) (1)
- Van der Waals interactions in semiconductor solids (2011) (1)
- THz Spectroscopy of 2,4,6-trinitrotoluene Molecular Solids from First Principles (2018) (1)
- Energies with Machine Learning” (2014) (1)
- Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space (2021) (1)
- Micrometer-Scale Stress from van der Waals Interactions in the Delamination of Graphene from Substrates (2018) (1)
- Molecular Force Fields with Gradient-Domain Machine Learning: Dynamics of Small Molecules with Coupled Cluster Forces (2019) (1)
- Structure and Energetics of Benzene Adsorbed on Transition-Metal Surfaces: Density-Functional Theory with Screened van der Waals Interactions (2012) (1)
- Van der Waals Interactions in Material Modelling (2018) (1)
- Modeling of molecular atomization energies using machine learning (2012) (1)
- Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc ( 111 ) surfaces (2014) (1)
- Improved Description of Ligand Polarization Enhances Transferability of Ionic Interactions (2020) (1)
- Introduction (2020) (1)
- Casimir Self-Interaction Energy Density of Quantum Electrodynamic Fields. (2023) (1)
- Second Quantization Approach to Many-Body Dispersion Interactions (2022) (0)
- Accurate and affordable lattice energy calculations: a solved problem? (2016) (0)
- Converged Nuclear Quantum Statistics from Semi-Classical Path Integrals (2015) (0)
- Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional (2014) (0)
- Unified many-body approach to van der Waals interactions based on semi-local polarizability functional (2017) (0)
- Polymorphism and Elastic Response of Molecular Materials from First Principles: How Hard Can it Be? (2014) (0)
- Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional (2015) (0)
- Powder di ff raction and crystal structure prediction identify four new coumarin polymorphs † EDGE ARTICLE (2017) (0)
- Size Effects in Dye-Sensitized TiO$_{2}$ Clusters (2014) (0)
- Correction to “Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces” (2020) (0)
- Unbiasing machine learning for molecular dynamics: emphasising out-of-equilibrium geometries using clustering (2020) (0)
- Anisotropic van der Waals dispersion forces in polymers: Structural symmetry breaking leads to enhanced conformational search (2021) (0)
- Polarizability and van der Waals radius: Two sides of the same coin (2018) (0)
- Many-body dispersion meets non-local density functionals: A unified approach for van der Waals correlations (2015) (0)
- Geometry-invariant Phenomena in Near-zero-index Media,Non-Covalent van der Waals Interactions at the Nanoscale: A Solved Problem?,Self-Interfering Wave Packets,First Principles Understanding of Liquid Water and its Anomalies,Exfoliation, Hybridization and Chemical Functionalization of 2D Materials,B (2017) (0)
- BIGDML—Towards accurate quantum machine learning force fields for materials (2022) (0)
- Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields (2019) (0)
- Interaction of Isophorone with Pd(111): A Combination of IRAS, NEXAFS and DFT Studies (2014) (0)
- \textit{Atoms in Solids} Perspective on Polarizabilities and van der Waals Coefficients in Semiconductors (2014) (0)
- Schuler et al. - 2013 - Adsorption Geometry Determination of Single Molecu SOM (2013) (0)
- Van der Waals forces in solids: Challenges for density functionals (2010) (0)
- Reliable Modeling of Complex Organic/Metal Interfaces (2013) (0)
- The Role of van der Waals Interactions Among Organic Adsorbates and in Organic/Inorganic Interfaces (2010) (0)
- First-principles study of van der Waals driven molecular sponges as carriers for small molecules (2017) (0)
- How van der Waals interactions affect alanine-based polypeptides (2011) (0)
- Interactive displacement reactions in the surface oxidation chemistry of metallic gold (2014) (0)
- VAN DER WAALS INTERACTION IN BIOLOGY, CHEMISTRY AND PHYSICS (2011) (0)
- Density functional theory and beyond : Computational materials science for real materials (2013) (0)
- Role of van der Waals interactions for the intrinsic stability of polyalanine helices (2009) (0)
- Many-body dispersion effects and plasmonic correlations in the catalytic synchronization of a DNA-enzyme complex (2020) (0)
- Van der Waals Interactions in Aspirin (2015) (0)
- A standing molecule as a coherent single-electron field emitter (2021) (0)
- Quantum-mechanical van der Waals Interactions from Atoms to Asteroids (2020) (0)
- Quantum machine learning corrects classical forcefields: Stretching DNA base pairs in explicit solvent. (2022) (0)
- De)stabilizing dispersion interactions via external electric charges (2017) (0)
- Farsightedness of the Correlation Energy in Polarizable Non-Metallic Nanostructures (2015) (0)
- Publisher’s Note: Adsorption Geometry Determination of Single Molecules by Atomic Force Microscopy [Phys. Rev. Lett. 111, 106103 (2013)] (2014) (0)
- Fluctuational electrodynamics in atomic and macroscopic systems: van der Waals interactions and radiative heat transfer (2020) (0)
- Towards Efficient and General Method for Many-Body van-der-Waals Interactions (2012) (0)
- Total and self-energies beyond LDA and GGA: exact-exchange, {\it GW} and MP2 united by numeric atom-centered orbitals (2008) (0)
- Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications (2014) (0)
- Detection of stochastic gravity models in the massive binary V380 CYG from Kepler customized-mask space photometry and high-resolution spectroscopy (2012) (0)
- Direct Measurement of Nonadditive van der Waals Forces From Graphene Nanostacks (2022) (0)
- van der Waals Forces in Biomolecular Systems: from Solvation to Long-range Interaction Mechanisms (2020) (0)
- Van der Waals Interactions: Beyond Energies (2014) (0)
- Intermolecular van der Waals Interactions In "Tight Spaces" (2018) (0)
- Van der Waals interactions in complex materials: Beyond the pairwise approximation (2011) (0)
- Molecules in Environments: Towards Systematic Quantum Embedding of Electrons and Drude Oscillators (2023) (0)
- Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures (2014) (0)
- Understanding the interactions in multilayered metal-organic nanostructures with reliable atomistic modeling (2012) (0)
- Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature (2021) (0)
- From quantum to continuum mechanics in the delamination of atomically-thin layers from substrates (2020) (0)
- IPAM Program on Machine Learning & Many-Particle Systems-Recent Progress and Open Problems (2017) (0)
- Adsorption of organic molecules at metal and metal-oxide surfaces: Theoretical challenges, concepts, and insights (2013) (0)
- Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model (2022) (0)
- The three-center two-positron bond (2022) (0)
- Accurate and Data-Efficient Machine Learning Force Fields for Periodic Systems (2020) (0)
- Strong local-field enhancement of the nonlinear softmode response in aspirin (2017) (0)
- CCDC 1455503: Experimental Crystal Structure Determination (2016) (0)
- Interatomic many-body vdW forces strongly overestimated by popular DFT. (2008) (0)
- Low-temperature dehydrogenation catalysis of isophorone (C$_9$H$_{14}$O) on Pd(111) (2012) (0)
- Phase Transitions in Abelian Lattice Gauge Theory: Production and Dissolution of Monopoles and Monopole-Antimonopole Pairs (2023) (0)
- Abstract Submitted for the MAR15 Meeting of The American Physical Society (2014) (0)
- Towards Reliable Predictions of Molecular Materials (2013) (0)
- Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions (2013) (0)
- Optimized Quantum Drude Oscillators for Atomic and Molecular Response Properties (2022) (0)
- (Un)folding of a high-temperature stable polyalanine helix from first principles (2010) (0)
- Benzene and Its Derivatives Adsorbed on Metal Surfaces: A Bag Full of Surprises (2014) (0)
- Correlation Consistent Basis Sets and Explicitely Correlated Wavefunctions in a Numerical Atom-Centered Framework (2015) (0)
- How van der Waals Interactions Influence Cohesive Properties of Non-Metallic Solids (2013) (0)
- Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials (2021) (0)
- VizieR Online Data Catalog: Analysis of the B3IV star HD 43317 (Papics+, 2012) (2012) (0)
- Comment on "Dispersion Interaction between Two Hydrogen Atoms in a Static Electric Field". (2022) (0)
- Constructing Accurate Machine Learning Force Fields for Flexible Molecules (2019) (0)
- Improving Density Functionals with Quantum Harmonic Oscillators (2013) (0)
- Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning (2018) (0)
- Reliable Modeling of Bonding for Complex Interfaces with Applications in Catalysis, Molecular Electronics, and Photovoltaics (2013) (0)
- Density functional theory strongly overestimates van der Waals type many-body interactions. (2008) (0)
- Reliable modelling of stability and polymorphism of molecular crystals with many-body van der Waals interactions (2013) (0)
- Many-Body van der Waals Effects in Advanced Materials (2013) (0)
- Efficient and Accurate Modeling of Quantum Nuclear Effects in Molecules and Materials (2018) (0)
- Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)]. (2022) (0)
- Non-Covalent van der Waals Interactions at the Nanoscale : A Solved Problem ? Title : Non-Covalent van der Waals Interactions at the Nanoscale : A Solved Problem ? (2017) (0)
- Nitrogen Adsorption on Graphite: Defying Physisorption (2010) (0)
- Competition for active sites in steady state catalytic reactions; importance of weak van der Waals interactions (2017) (0)
- VizieR Online Data Catalog: The UTR-2 Very Low-Frequency Sky Survey Data (Braude+ 1978-1982) (1997) (0)
- Employing autoencoders for configuration space sampling: Application to small molecules. (2019) (0)
- Commensurate ground states of monolayers on surfaces (2007) (0)
- Self-Consistent Density Functional Including Long-Range van der Waals Interactions (2013) (0)
- Mind the Entropy: Electronic and Thermal Fluctuations of Large Molecules on Metals (2015) (0)
- Exploring the GW Ground State-the Self-Consistent GW Approach Applied to Molecules (2014) (0)
- Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics (2021) (0)
- Recent Results on Density Functional Theory Calculations of Halogen Adsorption on the Pt(111) Surface (2006) (0)
- van der Waals Dispersion Forces and Hydrophobic Solvation (2018) (0)
- First-Principles Molecular Crystal Structure Prediction: The Importance of Collective van der Waals Interactions and Free Energies (2017) (0)
- Correlated Wave Functions for Electron–Positron Interactions in Atoms and Molecules (2022) (0)
- Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspective (2022) (0)
- Tailoring van der Waals dispersion interactions with external electric charges (2018) (0)
- Towards a Quantitatively Reliable Modeling of Large Organic Molecules Adsorbing on Metal Surfaces (2013) (0)
- Tutorial 3: van der Waals Interactions (2016) (0)
- Quantifying molecule-surface interactions using AFM-based single-molecule manipulation (2015) (0)
- Addressing the Elephant in the Room: Uncertainties in Physical Predictions From Machine-Learned Force Fields (2020) (0)
- Conformational hierarchies of weakly bonded systems: Accuracy of dispersion corrected DFT (2008) (0)
- Reliably Modeling the Properties of a Complex Inorganic-Organic Hybrid System (2012) (0)
- Van der Waals Interactions and Radiative Thermal Energy Exchange among Molecules and Macroscopic Bodies (2018) (0)
- Extending the applicability of Many-Body Dispersion (MBD) to large-scale systems: DFTB+MBD (2017) (0)
- 3 0 M ar 2 01 8 Quantum-Mechanical Relation between Atomic Dipole Polarizability and van der Waals Radius (2018) (0)
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