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References from Are multiple proton transfers in (HCO3)2(2−) dimers in kalicinite, KHCO3, coupled to vibrations of heavy atoms? A periodic DFT and LMP2 description. Local targets link to admitted publications; unresolved targets remain external evidence.
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Accurate surface and adsorption energies from many-body perturbation theory
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van der Waals dispersion interactions in molecular materials: Beyond pairwise additivity
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The first observation of a pressure-induced phase transition and compression behavior of kalicinite (KHCO3) at room temperature
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Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa and local structural changes around hydrogen atoms
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NMR study of the order-disorder phase transitions of KHCO3 and KDCO3 single crystals
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The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3)
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Hydrogen bonds are never of an ‘Anti-electrostatic’ nature: A brief tour of a misleading nomenclature
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13C and 39K high-resolution solid-state NMR study of the nonferroic phase transition of potassium hydrogen carbonate. Complementarity between NMR and incoherent neutron scattering
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Observation of the dynamical structure arising from spatially extended quantum entanglement and long-lived quantum coherence in the KHCO3 crystal
10.1103/physrevb.67.054301 · 2003 · External reference
Erratum: Observation of the dynamical structure arising from spatially extended quantum entanglement and long-lived quantum coherence in the KHCO3 crystal
10.1103/physrevb.67.189901 · 2003 · External reference
Macroscopic quantum entanglement and ‘super-rigidity’ of protons in the KHCO3 crystal from 30 to 300 K
10.1088/0953-8984/18/12/006 · 2006 · External reference
Proton distribution in KHCO3 from ab initio molecular dynamics simulation
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Proton dynamics in the hydrogen bond. The inelastic neutron scattering spectrum of potassium hydrogen carbonate at 5 K
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Incoherent elastic-neutron-scattering study of the vibrational dynamics and spin-related symmetry of protons in the KHCO3 crystal
10.1103/physrevb.59.4134 · 1999 · External reference
Proton transfer across hydrogen bonds: From reaction path to Schrödinger’s cat
10.1351/pac200779061023 · 2007 · External reference
Quantum correlations between protons in potassium bicarbonate
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10.1088/0953-8984/16/6/n01 · 2004 · External reference
Low temperature Raman spectra of KHCO3 single crystal
10.1002/jrs.1250010607 · 1973 · External reference
Isotope effects and Fermi resonance in hydrogen bonds: A new model
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Isotope effects and Fermi resonance in hydrogen bonds—hydrogen potential and wave function
10.1016/s0022-3697(99)00133-x · 1999 · External reference
Explaining the structure of the OH stretching band in the IR spectra of strongly hydrogen-bonded dimers of phosphinic acid and their deuterated analogs in the gas phase: A computational study
10.1021/jp3016084 · 2012 · External reference
Origin of the Hadži ABC structure: An ab initio study
10.1063/1.4935062 · 2015 · External reference
Vibrational tug-of-war: The pKA dependence of the broad vibrational features of strongly hydrogen-bonded carboxylic acids
10.1063/1.5026675 · 2018 · External reference
Decomposition of the experimental Raman and infrared spectra of acidic water into proton, special pair, and counterion contributions
10.1021/acs.jpclett.7b02435 · 2017 · External reference
Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions
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Composition-dependent hydrogen-bonding motifs and dynamics in Brønsted acid-base mixtures
10.1021/acs.jpcb.0c04714 · 2020 · External reference
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10.1007/bfb0116438 · 1974 · External reference
Quantum-mechanical condensed matter simulations with CRYSTAL
10.1002/wcms.1360 · 2018 · External reference
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10.1002/qua.24658 · 2014 · External reference
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10.1002/jcc.26013 · 2019 · External reference
Unresolved reference
2026 · External reference
Sublimation properties of α,ω-diamines revisited from first-principles calculations
10.1002/cphc.202000108 · 2020 · External reference
Solid-state and solution-state self-association of dimethylarsinic acid: IR, NMR and theoretical study
10.1016/j.molstruc.2021.130176 · 2021 · External reference
Strength and nature of host-guest interactions in metal-organic frameworks from a quantum-chemical perspective
10.1002/cphc.202200098 · 2022 · External reference
Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH4)2B4O5(OH)4·2H2O
10.1039/d2dt02442j · 2022 · External reference
Electron density changes accompanying high-pressure phase transition in AlOOH
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Unresolved reference
2018 · External reference
Die Berechnung optischer und elektrostatischer Gitterpotentiale
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10.1007/bf00966954 · 1977 · External reference
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10.1103/physrevb.13.5188 · 1976 · External reference
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10.1063/1.3382344 · 2010 · External reference
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
10.1039/b715018k · 2008 · External reference
Role of dispersive interactions in layered materials: A periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite
10.1039/b819020h · 2009 · External reference
Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001)
10.1039/c0cp01261k · 2010 · External reference
Exfoliation energy of layered materials by DFT-D: Beware of dispersion
10.1021/acs.jctc.0c00149 · 2020 · External reference
C6 coefficients and dipole polarizabilities for all atoms and many ions in Rows 1–6 of the Periodic table
10.1021/acs.jctc.6b00361 · 2016 · External reference
Analytical Hartree–Fock gradients for periodic systems
10.1002/1097-461x(2001)82:1%3c1::aid-qua1017%3e3.0.co;2-w · 2001 · External reference
Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions
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Hartree–Fock geometry optimisation of periodic systems with the Crystal code
10.1016/s0009-2614(01)01081-8 · 2001 · External reference
Geometry optimization
10.1002/wcms.34 · 2011 · External reference
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
10.1002/jcc.20019 · 2004 · External reference
Macroscopic quantum tunnelling of protons in the KHCO3 crystal
10.1016/j.molstruc.2005.11.041 · 2006 · External reference
Where are protons and deuterons in KHpD1–pCO3? A neutron diffraction study
10.1524/zpch.2008.5388 · 2008 · External reference
A neutron diffraction study of macroscopically entangled proton states in the high temperature phase of the KHCO3 crystal at 340 K
10.1088/0953-8984/20/01/015225 · 2008 · External reference
Nonlocal protons and deuterons opposed to disorder: A single-crystal neutron diffraction study of KH0.76D0.24CO3 and a theoretical framework
10.1088/0953-8984/20/25/252202 · 2008 · External reference
Infrared spectra of hydrogen-bonded ionic crystals: Ab initio study of Mg(OH)2 and β-Be(OH)2
10.1021/jp047514v · 2004 · External reference
Vibrational spectrum of brucite, Mg(OH)2: A periodic ab initio quantum mechanical calculation including OH anharmonicity
10.1016/j.cplett.2004.08.047 · 2004 · External reference
Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: Sign change of the H/D isotope effect on the 31P NMR chemical shift
10.1039/d3cp03714b · 2023 · External reference
Local techniques for the ab initio quantum-mechanical description of the chemical properties of crystalline materials
10.1016/s0166-1280(02)00542-0 · 2003 · External reference
Local-MP2 electron correlation method for nonconducting crystals
10.1063/1.1857479 · 2005 · External reference
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
10.1002/jcc.20975 · 2008 · External reference
DFT and local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of ice
10.1021/jp809885e · 2009 · External reference
Cryscor: A program for the post-Hartree–Fock treatment of periodic systems
10.1039/c2cp23927b · 2012 · External reference
The structure of electronic excitation levels in insulating crystals
10.1103/physrev.52.191 · 1937 · External reference
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
10.1063/1.1415745 · 2001 · External reference
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10.1002/qua.10215 · 2002 · External reference
Symmetry-adapted localized Wannier functions suitable for periodic local correlation methods
10.1007/s00214-006-0119-z · 2006 · External reference
Orbital-invariant formulation and second-order gradient evaluation in Møller–Plesset perturbation theory
10.1007/bf00526697 · 1986 · External reference
Unresolved reference
2010 · External reference
Comparison of the Boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection
10.1002/jcc.540140615 · 1993 · External reference
On the elastic properties of lithium, sodium and potassium oxide. An ab initio study
10.1016/0301-0104(91)87032-q · 1991 · External reference
Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite
10.1524/zpch.2006.220.7.893 · 2006 · External reference
RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency
10.1016/s0009-2614(98)00862-8 · 1998 · External reference
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
10.1103/physrevb.76.075101 · 2007 · External reference
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
10.1103/physrevb.76.075102 · 2007 · External reference
Fitting of local densities in periodic systems
10.1103/physrevb.78.073102 · 2008 · External reference
Accurate and simple analytic representation of the electron-gas correlation energy
10.1103/physrevb.45.13244 · 1992 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality
10.1021/jp0377073 · 2004 · External reference
Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory
10.1021/jp711763y · 2008 · External reference
Periodic density functional theory and local-MP2 study of the librational modes of ice XI
10.1063/1.3076921 · 2009 · External reference
Computational study of Brønsted acidity of mordenite. Effect of the electric field on the infrared OH stretching frequencies
10.1021/jp104316e · 2010 · External reference
The vibrational spectrum of parabanic acid by inelastic neutron scattering spectroscooy and simulation by solid-state DFT
10.1021/jp9114095 · 2010 · External reference
Investigating the anharmonicity of lattice vibrations in water-containing molecular crystals through the terahertz spectroscopy of L-serine monohydrate
10.1021/jp105384x · 2010 · External reference
Brønsted acidity of amorphous silica–alumina: The molecular rules of proton transfer
10.1016/j.jcat.2011.08.015 · 2011 · External reference
Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO3, M = Li, Na, K
10.1088/0953-8984/24/32/325501 · 2012 · External reference
Accurate hydrogen positions in organic crystals: Assessing a quantum-chemical aide
10.1021/cg201505n · 2012 · External reference
Unresolved reference
2026 · External reference
Unresolved reference
External reference
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Effect of quantum nuclear motion on hydrogen bonding
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10.1063/1.448462 · 1985 · External reference
Discrete-variable representations and their utilization
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Deconstructing 1H NMR chemical shifts in strong hydrogen bonds: A computational investigation of solvation, dynamics, and nuclear delocalization effects
10.1021/acs.jcim.5c00566 · 2025 · External reference
Spectral–structural correlations in NHN, OHO, and NHO hydrogen bonds: Accounting for quantum delocalization of the bridging proton via one-dimensional Schrödinger equation solutions
10.1002/jcc.70282 · 2025 · External reference
Relativistic strengthening of hydrogen bonds in bihalide anions: A four-component CCSD(T) study
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Unresolved reference
2017 · External reference
Unresolved reference
2018 · External reference
Effect of hydrogen bonding on the infrared absorption intensity of OH stretch vibrations
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Vibrational states and optical transitions in hydrogen bonds
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The hydrogen bond in the solid state
10.1002/1521-3773(20020104)41:1%3c48::aid-anie48%3e3.0.co;2-u · 2002 · External reference
Structural, electronic, and vibrational properties of solid Sr(OH)2, calculated with different Hamiltonians
10.1063/1.1577538 · 2003 · External reference
Anharmonic vibrational states of solids from DFT calculations. Part I: Description of the potential energy surface
10.1021/acs.jctc.9b00293 · 2019 · External reference
Anharmonic vibrational states of solids from DFT calculations. Part II: Implementation of the VSCF and VCI methods
10.1021/acs.jctc.9b00294 · 2019 · External reference
Anharmonic vibrational states of double-well potentials in the solid state from DFT calculations
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Predicting frequency from the external chemical environment: OH vibrations on hydrated and hydroxylated surfaces
10.1021/acs.jctc.2c00135 · 2022 · External reference
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10.1021/acs.jpcc.3c00023 · 2023 · External reference
Stretching frequencies as a function of distances in hydrogen bonds
10.1021/ja01629a013 · 1955 · External reference
The relation between the bridge length of short hydrogen bonds, the potential curve, and the hydroxyl stretching frequency
10.1002/bbpc.196000005 · 1960 · External reference
Correlation between the length of the hydrogen bridge and the frequency of the stretching vibration of the OH group in systems containing hydrogen bonds
10.1007/bf00743664 · 1971 · External reference
On the correlation between deuteron quadrupole coupling constants, O–H and O–D stretching frequencies and hydrogen-bond distances in solid hydrates
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Tentative study of strong hydrogen bond dynamics: Part II. Vibrational frequency considerations
10.1016/0022-2860(90)85046-l · 1990 · External reference
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Hydrogen-bond geometry and its isotope effect in crystals with OHO bonds—revisited
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A stochastic approach to the IR spectra of the symmetrical OHO hydrogen bond
10.1016/0301-0104(77)85007-6 · 1977 · External reference
Correlation of O–H stretching frequencies and O–H⋯O hydrogen bond lengths in minerals
10.1007/bf03354882 · 1999 · External reference
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