Marcus Elstner

Marcus Elstner's AcademicInfluence.com Rankings

Marcus Elstner

Chemistry

#4542

World Rank

#5625

Historical Rank

Computational Chemistry

#48

World Rank

#48

Historical Rank

Physical Chemistry

#689

World Rank

#744

Historical Rank

chemistry Degrees

Download Badge

Chemistry

Marcus Elstner's Degrees

PhD Chemistry University of California, Berkeley
Masters Chemical Engineering Stanford University
Bachelors Chemistry University of California, Berkeley

Why Is Marcus Elstner Influential?

(Suggest an Edit or Addition)

(See a Problem?)

Marcus Elstner'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

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties (1998) (2826)
The retinal conformation and its environment in rhodopsin in light of a new 2.2 A crystal structure. (2004) (995)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment (2001) (830)
Microbial and Animal Rhodopsins: Structures, Functions, and Molecular Mechanisms (2013) (740)
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). (2011) (716)
Parametrization and Benchmark of DFTB3 for Organic Molecules. (2013) (603)
A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method (2001) (466)
Atomistic simulations of complex materials: ground-state and excited-state properties (2002) (449)
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. (2020) (341)
Conversion of Channelrhodopsin into a Light-Gated Chloride Channel (2014) (321)
The SCC-DFTB method and its application to biological systems (2006) (309)
Theory of Threading Edge and Screw Dislocations in GaN (1997) (277)
A simple tight-binding approach to Time-Dependent Density-Functional Response-Theory (2001) (264)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications (2016) (245)
Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. (2006) (243)
Density functional tight binding (2014) (232)
Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study (2002) (232)
Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications (2014) (230)
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction. (2007) (229)
Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace‐Ala‐Nme and Ace‐Gly‐Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution (2003) (222)
Graphene on Au(111): a highly conductive material with excellent adsorption properties for high-resolution bio/nanodetection and identification. (2010) (218)
Calculating absorption shifts for retinal proteins: computational challenges. (2005) (194)
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package. (2007) (193)
A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules (2000) (186)
Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni. (2007) (175)
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations. (2014) (174)
Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems. (2015) (174)
Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. (2006) (167)
Density functional tight binding: application to organic and biological molecules (2014) (145)
An approximate DFT method for QM/MM simulations of biological structures and processes (2003) (139)
Quantum mechanics simulation of protein dynamics on long timescale (2001) (135)
Efficient calculation of charge-transfer matrix elements for hole transfer in DNA. (2008) (133)
A global investigation of excited state surfaces within time-dependent density-functional response theory. (2004) (127)
SCC-DFTB: what is the proper degree of self-consistency? (2007) (127)
Decomposition of HMX at extreme conditions: A molecular dynamics simulation (2002) (125)
Application of an approximate density-functional method to sulfur containing compounds (2001) (124)
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data. (2005) (122)
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. (2006) (120)
Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications (2014) (115)
A Theoretical Analysis of the Proton and Hydride Transfer in Liver Alcohol Dehydrogenase (LADH) (2002) (115)
Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis (2003) (113)
Resonant Raman spectroscopy of 3,4,9,10-perylene-tetracarboxylic-dianhydride epitaxial films (2000) (108)
What governs the charge transfer in DNA? The role of DNA conformation and environment. (2008) (108)
Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations (2001) (106)
Mechanism of primary proton transfer in bacteriorhodopsin. (2004) (101)
Glyceraldehyde-3-phosphate dehydrogenase in neurodegeneration and apoptosis signaling. (2000) (100)
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II. (2015) (96)
Density functional tight binding: values of semi-empirical methods in an ab initio era. (2014) (88)
Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps. (2006) (85)
Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models (2014) (84)
Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies (2002) (83)
Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water. (2011) (82)
Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin (2008) (80)
Key role of electrostatic interactions in bacteriorhodopsin proton transfer. (2004) (79)
Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA. (2010) (79)
Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization. (2008) (78)
Simulation of water cluster assembly on a graphite surface. (2005) (75)
DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20 (2000) (75)
A hybrid approach to simulation of electron transfer in complex molecular systems (2013) (73)
Towards an understanding of channelrhodopsin function: simulations lead to novel insights of the channel mechanism. (2013) (72)
Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase. (2011) (71)
From C2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics (2003) (71)
Approximate density-functional calculations of spin densities in large molecular systems and complex solids (2001) (69)
Solvent fluctuations drive the hole transfer in DNA: a mixed quantum-classical study. (2009) (68)
Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories. (2009) (66)
Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer. (2005) (65)
Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state. (2007) (64)
11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophore. (2002) (64)
Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons. (2009) (63)
Amino Acids and Small Peptides as Building Blocks for Proteins: Comparative Theoretical and Spectroscopic Studies (2004) (63)
A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra (1999) (62)
Solvent driving force ensures fast formation of a persistent and well-separated radical pair in plant cryptochrome. (2015) (61)
Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution (2000) (60)
Chapter 1 The Mitochondrial Proteome Database (2009) (60)
Charge transport through biomolecular wires in a solvent: bridging molecular dynamics and model Hamiltonian approaches. (2009) (59)
Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach (2009) (59)
Performance of the AM1, PM3, and SCC-DFTB methods in the study of conjugated Schiff base molecules (2002) (58)
Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra. (2011) (56)
Binding of hydroxyquinoline probes to human serum albumin: combining molecular modeling and Förster's resonance energy transfer spectroscopy to understand flexible ligand binding. (2013) (56)
Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method. (2014) (55)
Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II. (2008) (54)
Structural stability versus conformational sampling in biomolecular systems: why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA? (2010) (54)
Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA. (2013) (54)
Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors. (2015) (52)
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method. (2017) (52)
Parametrization of the SCC-DFTB Method for Halogens. (2013) (52)
Peptide-lipid interactions of the stress-response peptide TisB that induces bacterial persistence. (2012) (51)
Structural Model of Channelrhodopsin* (2012) (50)
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules. (2018) (48)
Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study (2003) (48)
Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins. (2008) (45)
Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study. (2003) (45)
Computational photochemistry of retinal proteins (2006) (43)
Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study. (2012) (42)
Reaction dynamics of the chimeric channelrhodopsin C1C2 (2017) (41)
Response of C60 and Cn to ultrashort laser pulses (2001) (41)
Extended polarization in third-order SCC-DFTB from chemical-potential equalization. (2012) (40)
The protonation state of Glu181 in rhodopsin revisited: interpretation of experimental data on the basis of QM/MM calculations. (2010) (40)
Suppression of the back proton-transfer from Asp85 to the retinal Schiff base in bacteriorhodopsin: a theoretical analysis of structural elements. (2007) (40)
Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation. (2012) (39)
Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level. (2016) (39)
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization. (2015) (39)
Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins (2015) (38)
Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning. (2018) (38)
Schottky barrier height at an organic/metal junction: A first-principles study of PTCDA/X (X=Al, Ag) contacts (2003) (38)
Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes† (2004) (37)
QM/QM approach to model energy disorder in amorphous organic semiconductors. (2015) (37)
Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods (2003) (35)
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules (2017) (35)
Analysis of band-gap formation in squashed armchair carbon nanotubes (2005) (34)
Long-distance proton transfer with a break in the bacteriorhodopsin active site. (2009) (34)
A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions. (2012) (32)
SCC-DFTB-D study of intercalating carcinogens: Benzo(a)pyrene and its metabolites complexed with the G-C base pair (2003) (32)
Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant (2016) (31)
Solvent reorganization energy of hole transfer in DNA. (2009) (30)
Electronic structure of overstretched DNA (2002) (30)
Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins. (2011) (30)
Simulation of Temperature-Dependent Charge Transport in Organic Semiconductors with Various Degrees of Disorder. (2016) (28)
Time-dependent view of sequential transport through molecules with rapidly fluctuating bridges. (2012) (27)
Charge transfer in E. coli DNA photolyase: understanding polarization and stabilization effects via QM/MM simulations. (2013) (27)
Anomalous conductance response of DNA wires under stretching. (2008) (27)
DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters (2015) (26)
Tetragonal crystalline carbon nitrides: theoretical predictions. (2001) (26)
Simulation of Singlet Exciton Diffusion in Bulk Organic Materials. (2016) (25)
Complex-band structure: a method to determine the off-resonant electron transport in oligomers (2003) (25)
Conversion of a light-driven proton pump into a light-gated ion channel (2015) (24)
Modeling charge transport in DNA using multi‐scale methods (2013) (24)
QM and QM/MM simulations of proteins. (2013) (23)
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures (2013) (23)
Charge transport in desolvated DNA. (2013) (23)
QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2. (2013) (22)
Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details. (2017) (21)
Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts. (2015) (21)
Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. (2008) (20)
Response of the electric conductivity of double-stranded DNA on moderate mechanical stretching stresses (2012) (20)
Effect of nitrogen adsorption on the mid-infrared spectrum of water clusters. (2011) (20)
Charge and Exciton Transfer Simulations using Machine-Learned Hamiltonians. (2020) (20)
Fragment orbital based description of charge transfer in peptides including backbone orbitals. (2014) (19)
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. (2020) (19)
Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions (2010) (19)
Improved electronic properties from third-order SCC-DFTB with cost efficient post-SCF extensions. (2012) (18)
An ab initio two-center tight-binding approach to simulations of complex materials properties (1997) (17)
Fast QM/MM method and its application to molecular systems (2004) (16)
Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base Pairs (2003) (16)
Triptycene End-capped Quinoxalinophenanthrophenazines (QPPs) - Influence of Substituents and Conditions on Aggregation in the Solid State. (2019) (15)
Relation between Dephasing Time and Energy Gap Fluctuations in Biomolecular Systems. (2016) (15)
Role of Arg82 in the early steps of the bacteriorhodopsin proton-pumping cycle. (2011) (15)
Density functional tight binding : Contributions from the American chemical society symposium (2007) (15)
Theoretical study of a body-centered-tetragonal phase of carbon nitride (2001) (15)
Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach. (2017) (14)
Dynamic regulation of CD24 expression and release of CD24‐containing microvesicles in immature B cells in response to CD24 engagement (2015) (14)
Mechanism of a proton pump analyzed with computer simulations (2010) (14)
Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies. (2007) (14)
On the structure and stretching of microhydrated DNA. (2011) (13)
Can coordinate driving describe proton transfer coupled to complex protein motions? (2004) (13)
Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation. (2013) (13)
Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules. (2007) (13)
Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6–4) photolyase† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03386a (2017) (13)
Electronic band structure and intermolecular interaction in substituted thiophene polymorphs (2001) (13)
Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Band-like Charge Transport in Organic Semiconductors. (2020) (13)
Building a model of the blue cone pigment based on the wild type rhodopsin structure with QM/MM methods. (2012) (13)
RECONSTRUCTIONS OF THE SI-TERMINATED (100) SURFACE IN BETA -SIC : A THEORETICAL STUDY (1999) (13)
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes. (2020) (12)
Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer. (2018) (12)
Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors (2013) (12)
Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model (2018) (12)
Mechanism by which untwisting of retinal leads to productive bacteriorhodopsin photocycle states. (2015) (11)
Molecular Insights into Variable Electron Transfer in Amphibian Cryptochrome. (2018) (11)
Two aspartate residues close to the lesion binding site of Agrobacterium (6‐4) photolyase are required for Mg2+ stimulation of DNA repair (2019) (10)
Theoretical investigation of the high-pressure behavior of nitric acid (2004) (9)
HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. (2021) (9)
Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II. (2021) (9)
Self Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Biological Molecules (1998) (9)
Direct proton transfer in a putative L-state intermediate of the bacteriorhodopsin photocycle (2005) (8)
Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2. (2018) (8)
Influence of copper on the electronic properties of amorphous chalcogenides (2005) (8)
Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics (2013) (8)
On the mechanism of spontaneous thiol-disulfide exchange in proteins. (2018) (7)
Best of Two Worlds? How MD Simulations of Amphiphilic Helical Peptides in Membranes Can Complement Data from Oriented Solid-State NMR. (2018) (7)
Host‐Guest Chemistry of Truncated Tetrahedral Imine Cages with Ammonium Ions (2020) (7)
“Multi-Scale” QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) (2009) (6)
A New Synthetic Approach to Thiophene‐Nickel(II)porphyrin Hybrid Molecules and their Electrochemical and Computational Investigation (2010) (6)
The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate. (2016) (6)
Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]. (2015) (6)
Inside Cover: Graphene on Au(111): A Highly Conductive Material with Excellent Adsorption Properties for High‐Resolution Bio/Nanodetection and Identification (ChemPhysChem 3/2010) (2010) (6)
Organic/metal interfaces: an ab initio study of their structural and electronic properties (2004) (6)
A Selfconsistent-Charge Density-Functional Tight-Binding Scheme (1997) (6)
Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies. (2021) (5)
Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2 (2015) (5)
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology. (2022) (5)
Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket (2004) (5)
Ligand Photo-Isomerization Triggers Conformational Changes in iGluR2 Ligand Binding Domain (2014) (5)
What accounts for the different functions in photolyases and cryptochromes: a computational study of proton transfers to FAD. (2019) (5)
Self‐Consistent‐Charge Density Functional Tight‐Binding Method: An Efficient Approximation of Density Functional Theory (2011) (4)
Di‐ and Tetracyano‐Substituted Pyrene‐Fused Pyrazaacenes: Aggregation in the Solid State (2020) (4)
Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling (2021) (4)
"siRNA traffic lights": arabino-configured 2'-anchors for fluorescent dyes are key for dual color readout in cell imaging. (2018) (4)
Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes (1999) (4)
Tetrameric Charge-Zipper Assembly of the TisB Peptide in Membranes-Computer Simulation and Experiment. (2019) (4)
Carbon-14 studies for the evaluation of the reaction mechanism of the Fischer--Tropsch synthesis (1970) (3)
Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal–organic framework† (2021) (3)
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors. (2022) (3)
Catalysis of Ground State cis$$\rightarrow$$→trans Isomerization of Bacteriorhodopsin’s Retinal Chromophore by a Hydrogen-Bond Network (2018) (3)
High-temperature quantum chemical molecular dynamics simulations of carbon nanostructure self-assembly processes (2005) (3)
Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study. (2006) (2)
Analysis of band-gap formation in squashed arm-chair CNT (2006) (2)
Biological relevance of charge transfer branching pathways in photolyases. (2019) (2)
Combined DFT and Landauer approach for hole transfer in DNA along classical MD trajectories (2009) (2)
PARAMETERIZATION OF COSMO SOLVENT MODEL FOR SELF-CONSISTENT CHARGE DENSITY-FUNCTIONAL BASED TIGHT-BINDING CALCULATIONS (2002) (2)
Electrostatic interactions contribute to the control of intramolecular thiol-disulfide isomerization in a protein. (2021) (1)
Isostructural Charge-Transfer Cocrystals Based on Triptycene End-Capped Quinoxalinophenanthrophenazine (2021) (1)
Reaction dynamics of the chimeric channelrhodopsin C1C2 (2017) (1)
Improvement of d-d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+U model on nickel coordination compounds. (2020) (1)
How Mg2+ stimulates DNA repair in prokaryotic (6-4) photolyases (2018) (1)
Combined quantum mechanical and molecular mechanical methods to study chemical events in complex biological environments (2009) (1)
A Theoretical Approach to Functionalization of Carbon Nanotubes (2001) (1)
Schottky Barrier Height at Organic/Metal Junctions from First-Principles (2003) (1)
COMBINED QM/MM METHODS FOR THE SIMULATION OF CONDENSED PHASE PROCESSES USING AN APPROXIMATE DFT APPROACH (2008) (1)
Quinoxalinophenanthrophenazine based Cruciforms (2021) (1)
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction. (2022) (1)
Toward Quantitative Analysis of Metalloenzyme Function Using MM and Hybrid QM/MM Methods: Challenges, Methods, and Recent Applications (2014) (1)
Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model. (2022) (1)
Correction: Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2. (2019) (0)
Structure Analysis and MD Simulation of the Biofilm Promoting Peptide TisB from E. coli (2012) (0)
Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP). (2022) (0)
QM / MM Simulations of Vibrational Spectra in Bacteriorhodopsin and Channelrhodopsin-2 Supporting Information (2012) (0)
Disulfide Bond Reduction and Exchange in von-Willebrand-Factor's C4-Domain Undermines Platelet Binding. (2023) (0)
Correction: Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors (2014) (0)
Single-molecule FRET study of the sensory rhodopsinI-transducer (2015) (0)
1P238 Theoretical approach toward an understanding of molecular functions of channelrhodopsin(18A. Photobiology:Vision & Photoreception,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014)) (2014) (0)
Self-consistent extension of the Density-Functional based Tight-Binding (DFTB) method (1998) (0)
Dynamics of breathers and kink-antikink collisions in trans -polyacetylene studied by an all-valence electron tight-binding Hamiltonian (1998) (0)
Effects of polaron hopping on the transport through DNA (2008) (0)
The QM / MM scheme and model setup 2 . Equilibration Steps Prior to the FTIR Spectrum Calculation 3 . Ground State Optimized Geometries 4 (2018) (0)
O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism (2021) (0)
Charge Transfer Simulations using Hamiltonian Elements and Forces from Neural Networks (2022) (0)
Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding. (2023) (0)
Two Dimensional Triptycene End‐Capping and Its Influence on the Self‐Assembly of Quinoxalinophenanthrophenazines (2022) (0)
Triptycene End‐Capped Benzothienobenzothiophene and Naphthothienobenzothiophene (2020) (0)
Simulating water with the SCCDFTB method: from molecular clusters to the liquid state (2008) (0)
O ct 2 00 2 Electronic structure of overstretched DNA (2017) (0)
Simulation of Charge Transfer in DNA (2010) (0)
Binding ( DFTB ) Method : Parameterization of Sc , Ti , Fe , Co , and Ni (2016) (0)
Dealing with Molecular Complexity. Atomistic Computer Simulations and Scientific Explanation (2023) (0)
Electronic structure of overstretched DNA The Harvard community has made this article openly available. Please share how this access benefits you. Your story matters (2017) (0)
What Accounts for the Different Function in Photolyases and Cryptochromes: A Computational Study of Critical Events in the Protein Active Site (2019) (0)
11-cis-Retinal Protonated Schiff Base: The effect of environment and solvent on the chromophore of rhodopsin (2002) (0)
Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines. (2022) (0)
Switching response of DNA conduction under stretching (TT 14.4) (2006) (0)
Institute for Advanced Simulation Multiscale Methods for the Description of Chemical Events in Biological Systems (2009) (0)
Catalysis of Ground State cis→\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\rightarrow$$\end{document}trans Isomeri (2018) (0)
Dynamic Disulfide Bond Topologies in von-Willebrand-Factor’s C4-Domain Undermine Platelet Binding (2022) (0)
Petrochemical basic products from coal - Production of basic and intermediate products for the chemical industry according to the Fischer-Tropsch process (1977) (0)
Crystal Structure of Bovine Rhodopsin at 2.2 Angstroms Resolution (2004) (0)
Spectroscopic analysis of FAD photoreaction center in two photolyase (CPF1, CPF2) from a marine green alga Ostreococcus tauri (2015) (0)
Conductance of DNA molecular wires: bridging molecular dynamics and model Hamiltonians (TT 23.3) (2006) (0)
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)]. (2022) (0)
Simulation of Proton Transfer Processes and Excited‐State Properties in Proteins with QM/MM Methods (2007) (0)
15-P-25 - Development of a tight-binding treatment for zeolites (2001) (0)
Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2. (2019) (0)
Dynamical effects in the conductance properties of short DNA molecular wires: a combined study using molecular dynamics and model Hamiltonians (TT 22.42) (2006) (0)
Correlated quantum MD for the price of semiempirical: parameterization of DFTB3 and its biochemical application in QMMM (2022) (0)

This paper list is powered by the following services:

What Schools Are Affiliated With Marcus Elstner?

Marcus Elstner is affiliated with the following schools:

Stanford University
Paderborn University
Technical University of Berlin
University of Bremen
Heidelberg University
TU Dresden
Karlsruhe Institute of Technology
Technical University of Braunschweig
University of California, Berkeley

Marcus Elstner's Academic­Influence.com Rankings

Marcus Elstner's Degrees

Why Is Marcus Elstner Influential?

Marcus Elstner's Published Works

Published Works

What Schools Are Affiliated With Marcus Elstner?

Marcus Elstner's AcademicInfluence.com Rankings