Beate Paulus
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(Suggest an Edit or Addition)According to Wikipedia, Beate Paulus is a German chemist and professor of theoretical chemistry at the Free University of Berlin . Career Paulus studied physics at the University of Regensburg from 1987 to 1993, She graduated with a thesis under J. Keller entitled "Electrical conductivity in fullerides" From 1993 to 1995 she was a doctoral student at the Max Planck Institute for the Physics of Complex Systems in Stuttgart and later Dresden. The title of her dissertation was "Electronic correlations in semiconductors". From 1996 she was also a postdoctoral fellow there. In December 2005 she completed her habilitation in Regensburg. Since 2007, she is a professor of theoretical chemistry at the FU Berlin.
Beate Paulus'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
- The method of increments—a wavefunction-based ab initio correlation method for solids (2006) (180)
- On the physisorption of water on graphene: a CCSD(T) study. (2011) (164)
- On the accuracy of correlation-energy expansions in terms of local increments. (2005) (111)
- Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications (2017) (104)
- Ab initio calculation of ground-state properties of rare-gas crystals. (1999) (101)
- Ab initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids (2000) (95)
- Wavefunction-based electron correlation methods for solids. (2012) (79)
- ORBKIT: A modular python toolbox for cross‐platform postprocessing of quantum chemical wavefunction data (2016) (72)
- INFLUENCE OF ELECTRON CORRELATIONS ON GROUND-STATE PROPERTIES OF III-V SEMICONDUCTORS (1996) (62)
- Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts. (2010) (59)
- The two structures of the hexafluorobenzene radical cation C6F6(*+). (2009) (55)
- Hydration Effects Turn a Highly Stretched Polymer from an Entropic into an Energetic Spring. (2017) (55)
- Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury (2004) (52)
- Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzene (2017) (48)
- Lattice structure of mercury: Influence of electronic correlation (2006) (46)
- Electronic quantum fluxes during pericyclic reactions exemplified for the Cope rearrangement of semibullvalene. (2011) (45)
- Multidirectional Angular Electronic Flux during Adiabatic Attosecond Charge Migration in Excited Benzene. (2016) (44)
- Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111) (2016) (42)
- Interaction of Pyridine Derivatives with a Gold (111) Surface as a Model for Adsorption to Large Nanoparticles (2013) (41)
- A correlated ab initio treatment of the zinc-blende wurtzite polytypism of SiC and III - V nitrides (1997) (41)
- Halogenated benzene cation radicals. (2012) (41)
- Electronic and structural properties of the cage-like molecules C20 to C36 (2003) (41)
- Gating the photochromism of an azobenzene by strong host-guest interactions in a divalent pseudo[2]rotaxane. (2015) (40)
- Ground-state properties of rutile: electron-correlation effects (1998) (40)
- Naphthocage: A Flexible yet Extremely Strong Binder for Singly Charged Organic Cations. (2019) (36)
- Application of the method of increments to the adsorption of CO on the CeO2(110) surface. (2008) (35)
- Correlation calculations for the reconstruction of the Si (100) surface (1998) (34)
- Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach (2014) (34)
- Electron flux during pericyclic reactions in the tunneling limit: Quantum simulation for cyclooctatetraene (2010) (33)
- Embedding procedure for ab initio correlation calculations in group II metals. (2007) (32)
- Metallic bonding due to electronic correlations: a quantum chemical ab initio calculation of the cohesive energy of mercury (2004) (32)
- A Mechanistic Perspective on Plastically Flexible Coordination Polymers (2019) (32)
- Theoretical study on the adsorption of pyridine derivatives on graphene (2011) (32)
- Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8). (2008) (32)
- Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems (2015) (30)
- Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals (2007) (30)
- Correlated ab-initio calculations for ground-state properties of II-VI semiconductors (1997) (30)
- First Multireference Correlation Treatment of Bulk Metals. (2014) (29)
- A Divalent Pentastable Redox-Switchable Donor-Acceptor Rotaxane. (2017) (29)
- Multiple minima on the energy landscape of elemental zinc: a wave function based ab initio study. (2008) (28)
- Resolving the Dilemma of Fe-N-C Catalysts by the Selective Synthesis of Tetrapyrrolic Active Sites via an Imprinting Strategy. (2021) (27)
- Computation of the electronic flux density in the Born-Oppenheimer approximation. (2013) (26)
- Influence of electronic correlations on the ground-state properties of cerium dioxide. (2006) (25)
- First-principles study of the connection between structure and electronic properties of gallium (2009) (24)
- Graphene on ferromagnetic surfaces and its functionalization with water and ammonia (2011) (24)
- The graphene/n-Ge(110) interface: structure, doping, and electronic properties. (2018) (24)
- Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2− (n= 5–12) and B4H4 (2001) (23)
- Electron correlation contribution to the N2O/ceria(111) interaction (2009) (23)
- The order-disorder transition in Cu 2 ZnSnS 4 : A theoretical and experimental study (2017) (23)
- Wave-function-based ab initio correlation treatment for the buckminsterfullerene C60 (2004) (22)
- An incremental coupled-cluster approach to metallic lithium (2009) (22)
- Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion. (2012) (22)
- Ab initio incremental correlation treatment with non-orthogonal localized orbitals (2003) (22)
- Chiroptical inversion of a planar chiral redox-switchable rotaxane† †Electronic supplementary information (ESI) available: Synthetic procedures including full characterisation of new compounds, electrochemical data, crystallographic data and mass spectrometry data. CCDC 1910670. For ESI and crystall (2019) (21)
- Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface. (2010) (21)
- Towards an ab initio incremental correlation treatment for metals (2003) (20)
- Ab initio calculations of CO physisorption on ceria(111) (2009) (20)
- Application of the method of increments to the adsorption of H2S on graphene (2009) (20)
- Scalable Production of Nanographene and Doping via Nondestructive Covalent Functionalization. (2019) (20)
- Initial-state dependence of coupled electronic and nuclear fluxes in molecules (2010) (20)
- Diaminodicyanoquinones: Fluorescent Dyes with High Dipole Moments and Electron-Acceptor Properties. (2019) (19)
- Electronic structure and the ground‐state properties of cobalt antimonide skutterudites: Revisited with different theoretical methods (2013) (19)
- Wave-function-based ab initio method for metals : Application of the incremental scheme to magnesium (2007) (19)
- Hydrogen bonding in the infinite hydrogen fluoride and hydrogen chloride chains (2006) (19)
- Electronic and nuclear flux densities in the H 2 molecule (2014) (19)
- Characterising MgF2 surfaces with CO adsorption calculations (2013) (19)
- Attosecond angular flux of partial charges on the carbon atoms of benzene in non-aromatic excited state (2017) (18)
- The Delicate Balance of Preorganisation and Adaptability in Multiply Bonded Host-Guest Complexes. (2017) (17)
- Curvature‐dependent adsorption of water inside and outside armchair carbon nanotubes (2016) (17)
- Ab initio correlation calculations for the ground-state properties of group-12 metals Zn and Cd (2007) (17)
- Basis set convergence in extended systems: infinite hydrogen fluoride and hydrogen chloride chains (2004) (16)
- Adsorption behavior of 4-methoxypyridine on gold nanoparticles. (2011) (16)
- Conformational adaptation and manipulation of manganese tetra(4-pyridyl)porphyrin molecules on Cu(111) (2017) (16)
- Accurate quantum‐chemical description of gold complexes with pyridine and its derivatives (2011) (16)
- Theoretical and experimental investigation of crown/ammonium complexes in solution (2016) (16)
- Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene (2013) (15)
- Electron correlation contribution to the physisorption of CO on MgF2(110). (2012) (15)
- Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections. (2013) (15)
- Full configuration-interaction study of the metal-insulator transition in model systems (2008) (15)
- Tuning the Apparent Stability of Polymorphic Cocrystals through Mechanochemistry (2019) (14)
- Analysis of electron-correlation effects in strongly correlated systems (N2 and N2+) by applying the density-matrix renormalization-group method and quantum information theory (2017) (14)
- Molecular isotopic effects on coupled electronic and nuclear fluxes (2010) (14)
- Method of increments for the halogen molecular crystals: Cl, Br, and I. (2014) (14)
- Influence of three-body forces and anharmonic effects on the zero-point energy of rare-gas crystals (2002) (14)
- End states and singlet triplet degeneracy in linear atomic chains (2008) (13)
- Electron correlation at the MgF2(110) surface: a comparison of incremental and local correlation methods. (2015) (13)
- A comparative electron correlation treatment in H(2)S-benzene dimer with DFT and wavefunction-based ab initio methods. (2007) (13)
- Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement. (2016) (13)
- Low-index surfaces of CoSb3 skutterudites from first principles (2015) (13)
- Ab initio calculation of the metal-insulator transition in lithium rings (2003) (12)
- Quantum chemical study of Co3+ spin states in LaCoO3 (2010) (12)
- The role of electron correlations in the binding properties of Ca, Sr, and Ba (2010) (12)
- Dense or porous packing? Two-dimensional self-assembly of star-shaped mono-, bi-, and terpyridine derivatives. (2015) (12)
- Metal-Assisted and Solvent-Mediated Synthesis of Two-Dimensional Triazine Structures on Gram Scale. (2020) (11)
- Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT (2014) (11)
- The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces. (2015) (11)
- Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti‐Ni) in the Solid State (2019) (11)
- Theoretical study on the morphology of MgF2 nanocrystals at finite temperature and pressure (2015) (11)
- Dispersion corrected DFT calculations for the adsorption of N2O on MgO (2014) (10)
- Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study (2016) (10)
- Switchable synchronisation of pirouetting motions in a redox-active [3]rotaxane. (2018) (10)
- Electron density dynamics in the electronic ground state: motion along the Kekulé mode of benzene. (2012) (9)
- Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments (2010) (9)
- Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor (2015) (9)
- Cohesive properties of CeN and LaN from first principles (2008) (9)
- Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion. (2016) (9)
- Correlation energies for small magnesium clusters in comparison with bulk magnesium (2007) (9)
- On the application of the incremental scheme to ionic solids: test of different embeddings (2005) (9)
- Ab initio investigation of ground-state properties of group-12 fluorides (2014) (9)
- A First‐Principles Study of Electronic Structure of the Laves Phase MgZn2 (2013) (8)
- Toward a Comprehensive Understanding of Oxygen on MoS2: From Reaction to Optical Properties (2021) (8)
- Theoretical investigations of the CO adsorption on ZnF 2 surfaces (2017) (8)
- Electron-Nuclear Motion in the Cope Rearrangement of Semibullvalene: Ever Synchronous? (2013) (8)
- Ab-initio calculation of the metal-insulator transition in sodium rings and chains and in mixed sodium-lithium systems (2004) (8)
- The zero-point energy in the molecular hydrogen crystal (2010) (8)
- Structural and thermoelectric properties of FeSb 3 skutterudite thin films (2015) (8)
- Electronic fluxes during large amplitude vibrations of single, double and triple bonds. (2012) (8)
- The Crystal Structure of α-F2 : Solving a 50 Year Old Puzzle Computationally. (2019) (7)
- A computational study of the structure of zinc fluoride surfaces (2015) (7)
- Tuning the binding energy of excitons in the MoS2 monolayer by molecular functionalization and defective engineering. (2020) (7)
- THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS (2007) (7)
- Syntheses, Structures and Conformational Dynamics of 1,3,5-Tris(3″-ethynylbiphenyl-2′-yl)benzene Derivatives (2015) (7)
- Low-temperature formation of cubic β-PbF2: precursor-based synthesis and first-principles phase stability study. (2011) (7)
- Electronic Origin of the Structural Anomalies of Zinc and Cadmium (2013) (7)
- Electronic Current Mapping of Transport through Defective Zigzag Graphene Nanoribbons (2020) (7)
- Theoretical investigation of the structures, stabilities and vibrational properties of triatomic interhalide ions and their alkali ion pairs (2018) (7)
- The Two Structures of the Hexafluorobenzene Radical Cation C6F6 (2009) (6)
- Pressure-induced structural and electronic transitions in kesterite-type Cu2ZnSnS4 (2018) (6)
- Hartree–Fock ground-state properties for the group 1 alkali metals and the group 11 noble metals (2007) (6)
- Band-gap control in phosphorene/BN structures from first-principles calculations (2016) (6)
- Specific many-electron effects in X-ray spectra of simple metals and graphene. (2013) (6)
- Functionalization of fullerene at room temperature: toward new carbon vectors with improved physicochemical properties (2016) (6)
- Time-dependent description of the predissociation of N2+ in the C 2 Σu+ state (2016) (6)
- A new six-dimensional potential energy surface for NO/Au(111) (2018) (6)
- The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains. (2015) (6)
- Towards a multiconfigurational method of increments (2018) (6)
- An aryl-fused redox-active tetrathiafulvalene with enhanced mixed-valence and radical-cation dimer stabilities. (2018) (6)
- Adsorption of O, O 2 and CO on iridium clusters and the investigations of their stability (2017) (5)
- A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy (2019) (5)
- Theoretical investigation of the crystal structure of AlOF (2017) (5)
- On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments. (2015) (5)
- Quantum Well States for Graphene Spin-Texture Engineering. (2020) (5)
- Probing electron correlation in molecules via quantum fluxes (2012) (5)
- Quantum-chemical approach to cohesive properties of metallic beryllium (2008) (5)
- Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds (2016) (4)
- Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study. (2015) (4)
- Adsorption of hydrogen fluoride on alkaline earth fluoride surfaces: A first-principles study (2019) (4)
- Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications (2021) (4)
- On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems through the multireference method of increments (2015) (4)
- Combining Theory and Experiment to Characterize the Voltammetric Behavior of Nickel Anodes in the Simons Process (2020) (4)
- Substitution pattern controlled aggregation-induced emission in donor-acceptor-donor dyes with one and two propeller-like triphenylamine donors. (2020) (4)
- Experimental and theoretical investigations on the composition-dependent structural phase transition in Cu2CdxZn1−xSnS4 (2019) (4)
- Wavefunction-based ab initio correlation method for metals: application of the incremental scheme to Be, Mg, Zn, Cd, and Hg (2009) (3)
- Understanding Charge Transport in Triarylmethyl-Based Spintronic Nanodevices (2021) (3)
- A Computational Study of AlF3 and ACF Surfaces (2018) (3)
- Quantification of electron correlation effects: Quantum Information Theory vs Method of Increments (2018) (3)
- On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF (2017) (3)
- Electronic Structure and Magnetic Properties of Graphene/Ni3Mn/Ni(111) Trilayer (2019) (3)
- First principle investigation of the linker length effects on the thermodynamics of divalent pseudorotaxanes (2015) (3)
- To Anion-π or not to Anion-π: The Case of Anion-Binding to Divalent Fluorinated Pyridines in the Gas Phase. (2018) (3)
- Electron correlation effects in cobalt fluorides CoF n (2020) (3)
- Sequence-sorted redox-switchable hetero[3]rotaxanes (2021) (2)
- Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO2 Electroreduction Reaction (2022) (2)
- Aluminum oxo‐fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water (2018) (2)
- A computational study of samarium diiodide‐induced cyclizations of N‐oxoalkyl‐substituted methyl indole‐3‐carboxylates—A rationale of the diastereoselectivity (2017) (2)
- Isotopic and temperature effects on the photoemission and predissociation rates of N2+(C2Σu+) (2020) (2)
- Fluorescence Quenching in J-Aggregates through the Formation of Unusual Metastable Dimers. (2021) (2)
- High-pressure behavior of disordered kesterite-type Cu2ZnSnS4 (2021) (2)
- Graphene Layer Morphology as an Indicator of the Metal Alloy Formation at the Interface. (2020) (2)
- Prediction of a model crystal structure for Ni2F5 by first-principles calculations (2022) (2)
- Influence of surface and subsurface Co–Ir alloy on the electronic properties of graphene (2021) (2)
- Impact of the metal substrate on the electronic structure of armchair graphene nanoribbons (2014) (2)
- Electronic structure and transport properties of filled CoSb3 skutterudites by first principles (2016) (2)
- Stability of van der Waals FePX3 materials (X: S, Se) for water-splitting applications (2022) (2)
- Ab initio cluster calculations of Co3+ spin states in RBaCo2O5.5 (R=Ho, Gd) (2008) (2)
- A theoretical study on the binding and electrolytic splitting of hydrogen fluoride on Ni(111) and Ni(211). (2020) (2)
- Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F2, Cl2, and Br2. (2014) (2)
- Dipole-Induced Transition Orbitals: A Novel Tool for Investigating Optical Transitions in Extended Systems. (2018) (2)
- Hybrid density functional calculations of the surface electronic structure of GdN (2015) (2)
- First Principle Surface Analysis of YF3 and Isostructural HoF3 (2022) (2)
- A pair potential modeling study of F3- in neon matrices. (2020) (1)
- Modification of the Magnetic and Electronic Properties of the Graphene‐Ni(111) Interface via Halogens Intercalation (2021) (1)
- Publisher's Note: Electronic and nuclear flux densities in the H 2 molecule [Phys. Rev. A 89, 052504 (2014)] (2014) (1)
- Cluster Formation Effect of Water on Pristine and Defective MoS2 Monolayers (2023) (1)
- Theoretical investigations of bulk and surface properties of group II and group XII metal fluorides (2018) (1)
- The Peculiar Interaction of Trifluoride Anions with Cryogenic Rare Gas Matrices. (2021) (1)
- Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4 (2021) (1)
- Electronic and Magnetic Properties of The Graphene/RE/Ni(111) (RE: La, Yb) Intercalation‐Like Interfaces: A DFT Analysis (2022) (1)
- Cyanographone and isocyanographone - Two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing. (2017) (1)
- Unexpected Substituent Effects in Aryl-Aryl Negishi Cross-Coupling Reactions Rationalized by Density Functional Theory and Natural Charges (2021) (1)
- Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials (2021) (1)
- Calculation of Zn, Cd, Hg adsorption on graphene with incremental CCSD(T) and range-separated hybrid DFT* (2016) (1)
- Theoretical investigations of the interaction between diatomic molecules and coinage metal atoms (2021) (1)
- Electronic and optical properties of fluorinated graphene within many-body Green's function framework. (2021) (1)
- Modulating Electronic and Optical Properties of Monolayered MoS2 by Covalent Mono- and Bisfunctionalization (2022) (1)
- First principle calculations including ab initio molecular dynamics studies for the activation of hydrogen fluoride on Ni(111) (2022) (1)
- Electron-Correlation Effects in Metals from First Principles: a Multi-Reference Incremental Scheme (2007) (1)
- Chemical Adsorption of HF, HCl, and H2O onto YF3 and Isostructural HoF3 Surfaces by First Principles (2023) (0)
- Tandem Mass Spectrometric and Ion Mobility Studies of Supramolecular Complexes (2019) (0)
- Application of wavefunction-based ab initio methods to extended systems (2008) (0)
- Water Adsorption on Fe 3 O 4 ( 001 ) : A First Principles Study — • (2008) (0)
- Samarium Diiodide Acting on Acetone—Modeling Single Electron Transfer Energetics in Solution (2022) (0)
- Clustering of metal dopants in defect sites of graphene-based materials. (2021) (0)
- Epitaxial graphene nano flakes on Au ( 111 ) : Structure , electronic properties and manipulation (2014) (0)
- Ab initio cluster calculations of Co 3+ spin states in RBaCo 2 O 5.5 (R (2008) (0)
- Ab initio correlation calculations for the lattice structures of Zn, Cd, and Hg (2006) (0)
- Theoretical modeling of molecules in weakly interacting environments: trifluoride anions in argon. (2022) (0)
- Synthesis of Multifunctional Charge-Transfer Agents: Toward Single-Walled Carbon Nanotubes with Defined Covalent Functionality and Preserved π System (2021) (0)
- Electronic structure and magnetic properties of the graphene / Ni 3 Mn / Ni ( 111 ) trilayer (2019) (0)
- Artificially lattice-mismatched graphene/cobalt interface (2019) (0)
- First-Principle Investigation of Hypothetical NiF4 Crystal Structures (2022) (0)
- First principle investigation of functionalized transition metal dichalcogenides (2019) (0)
- Ab initio correlation calculations for the ground state properties of the group 12 metals zinc and cadmium (2007) (0)
- Hydrogen bonding in hydrogen fluoride and hydrogen chloride chains (2006) (0)
- CCDC 641142: Experimental Crystal Structure Determination (2016) (0)
- Laser control and electron dynamics of ultrafast energy transfer processes in quantum dots (2019) (0)
- Phospholenes from Phosphabenzenes by Selective Ring Contraction (2022) (0)
- Computational Modelling of Pyrrolic MN4 Motifs Embedded in Graphene for Catalyst Design (2023) (0)
- Stability of Hydroxo/Oxo/Fluoro Zirconates vs. Hafniates—A DFT Study (2022) (0)
- Ino-Chloridolithates from Ionothermal Synthesis. (2021) (0)
- Synthesis of Multifunctional Charge-Transfer Agents: Toward Single-Walled Carbon Nanotubes with Defined Covalent Functionality and Preserved System (0)
- High-Pressure Behavior and Disorder for Ag2ZnSnS4 and Ag2CdSnS4 (2021) (0)
- Following Adsorbed Intermediates on a Platinum Gas Diffusion Electrode in H3PO3-Containing Electrolytes Using In Situ X-ray Absorption Spectroscopy (2022) (0)
- Electronic structure of graphene on Ge substrates with different interlayers (2018) (0)
- Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores. (2021) (0)
- Nanocomposite Thermoelectrics: Complementary Synthetic Approaches, Compacting and Evaluation of Properties (2011) (0)
- Erratum: Electronic Origin of the Structural Anomalies of Zinc and Cadmium (2013) (0)
- Strong 1D localization and highly anisotropic electron-hole masses in heavy-halogen functionalized graphenes. (2016) (0)
- First-Principle Investigation of Hypothetical NiF 4 Crystal Structures (2022) (0)
- Studies on the local structure of the F ∕ OH site in topaz by magic angle spinning nuclear magnetic resonance and Raman spectroscopy (2022) (0)
- Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes (2016) (0)
- An incremental method for the calculation of the electron correlation energy in metals (2006) (0)
- Theoretical Study on the Lewis Acidity of the Pristine AlF3 and Cl-Doped α-AlF3 Surfaces (2021) (0)
- Theoretical Investigation of the Electron-Correlation Effects on the Ground-State Properties of Cerium Dioxide (2005) (0)
- Optical Spectra of Molecules Embedded in Helium Nanodroplets (2018) (0)
- The Interplay of Weakly Coordinating Anions and the Mechanical Bond: A Systematic Study of the Explicit Influence of Counterions on the Properties of (Pseudo)rotaxanes (2023) (0)
- The theoretical study of ion insertion and transport in energy storage materials (2018) (0)
- Electronic and Nuclear Fluxes during Pericyclic Reactions: Quantum Simulations for the Cope Rearrangement of Semibullvalene (2010) (0)
- Weak interactions in layered graphene derivatives-a high level ab-initio study (2016) (0)
- The Method of Increments -- a Wavefunction-Based Ab-Initio Correlation Method for Solids (2007) (0)
- Towards a fully size-consistent method of increments (2016) (0)
- CCDC 641141: Experimental Crystal Structure Determination (2016) (0)
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