Heterogeneous Nucleation of Ice Particles on Glassy Aerosols under Cirrus Conditions
10.1038/ngeo817 · doi-reference
Self-Diffusion of Supercooled Water to 238 K Using PGSE NMR Diffusion Measurements
10.1021/jp9839044 · doi-reference
The Density of Supercooled Water. II. Bulk Samples Cooled to the Homogeneous Nucleation Limit
10.1063/1.453710 · doi-reference
The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice
10.1021/acs.jpcb.3c01025 · doi-reference
Path Integral Molecular Dynamics for Bosons
10.1073/pnas.1913365116 · doi-reference
Path Integrals in the Theory of Condensed Helium
10.1103/revmodphys.67.279 · doi-reference
Quantum nature of the hydrogen bond
10.1073/pnas.1016653108 · doi-reference
Gibbs free energy of liquid water derived from infrared measurements
10.1039/c4cp03466j · doi-reference
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
10.1063/5.0042572 · doi-reference
Understanding and Quantifying London Dispersion Effects in Organometallic Complexes
10.1021/acs.accounts.8b00505 · doi-reference
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
10.1002/jcc.21759 · doi-reference
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
10.1063/1.4824481 · doi-reference
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
10.1103/physrevlett.107.185701 · doi-reference
Nonlocal van der Waals Density Functional: The Simpler the Better
10.1063/1.3521275 · doi-reference
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
10.1021/acs.jpclett.6b02527 · doi-reference
Conventional and Explicitly Correlated Ab Initio Benchmark Study Water Clust. Revis. BEGDB WATER27 Data Sets
10.1021/acs.jctc.6b01046 · doi-reference
ωB97M-V: A Combinatorially Optimized, Range-Separated Hybrid, 1241 Meta-GGA Density Functional with VV10 Nonlocal Correlation
10.1063/1.4952647 · doi-reference
ωB97X-V: A 10-Parameter, Range-Separated Hybrid, Generalized Gradient Approximation Density Functional with Nonlocal Correlation, Designed by a Survival-of-the-Fittest Strategy
10.1039/c3cp54374a · doi-reference
The Quest for Accurate Liquid Water Properties from First Principles
10.1021/acs.jpclett.8b02400 · doi-reference
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
10.1021/ct1002225 · doi-reference
The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
10.1063/1.4893377 · doi-reference
An Accurate Density Functional Method for the Study of Magnetic Properties: The PBE0 Model
10.1016/s0166-1280(99)00235-3 · doi-reference
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts
10.1002/open.201300012 · doi-reference
A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
10.1039/c0cp02984j · doi-reference
Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model
10.1063/1.478522 · doi-reference
Many-Electron Self-Interaction Error in Approximate Density Functionals
10.1063/1.2403848 · doi-reference
Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism
10.1038/s41467-021-26618-9 · doi-reference
Radicals in Aqueous Solution: Assessment of Density-Corrected SCAN Functional
10.1039/d3cp02517a · doi-reference
Accurate and Numerically Efficient
10.1021/acs.jpclett.0c02405 · doi-reference
Regularized SCAN Functional
10.1063/1.5094646 · doi-reference
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional
10.1021/acs.jctc.1c00041 · doi-reference
Ab Initio Theory and Modeling of Water
10.1073/pnas.1712499114 · doi-reference
Strongly Constrained and Appropriately Normed Semilocal Density Functional
10.1103/physrevlett.115.036402 · doi-reference
Ab Initio Molecular Dynamics Simulations of Liquid Water Using High Quality Meta-GGA Functionals
10.1039/c6sc04711d · doi-reference
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
10.1063/1.3382344 · doi-reference
Comment on “Generalized Gradient Approximation Made Simple”
10.1103/physrevlett.80.890 · doi-reference
On the Phase Diagram of Water with Density Functional Theory Potentials: The Melting Temperature of Ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr Functionals
10.1063/1.3153871 · doi-reference
Generalized Gradient Approximation Made Simple
10.1103/physrevlett.77.3865 · doi-reference
A Look at the Density Functional Theory Zoo with the Advanced GMTKN55 Database for General Main Group Thermochemistry, Kinetics and Noncovalent Interactions
10.1039/c7cp04913g · doi-reference
Liquid Water from First Principles: Investigation of Different Sampling Approaches
10.1021/jp047788i · doi-reference
