Andreas Klamt
#124,470
Most Influential Person Now
Researcher
Andreas Klamt's AcademicInfluence.com Rankings
Andreas Klamtchemistry Degrees
Chemistry
#2750
World Rank
#3704
Historical Rank
Computational Chemistry
#22
World Rank
#22
Historical Rank
Physical Chemistry
#332
World Rank
#380
Historical Rank
Download Badge
Chemistry
Why Is Andreas Klamt Influential?
(Suggest an Edit or Addition)Andreas Klamt'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
- COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient (1993) (6427)
- Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena (1995) (2859)
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
- Refinement and Parametrization of COSMO-RS (1998) (1280)
- Fast solvent screening via quantum chemistry: COSMO‐RS approach (2002) (1198)
- COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids (2000) (874)
- Treatment of the outlying charge in continuum solvation models (1996) (621)
- Incorporation of solvent effects into density functional calculations of molecular energies and geometries (1995) (611)
- The COSMO and COSMO‐RS solvation models (2011) (596)
- COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems (2000) (519)
- Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS). (2006) (506)
- COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics (2005) (422)
- COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures. (2010) (410)
- Comment on the correct use of continuum solvent models. (2010) (363)
- COSMO-RS as a tool for property prediction of IL mixtures—A review (2010) (337)
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021) (234)
- First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale. (2003) (211)
- Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS† (2003) (206)
- Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS (2002) (200)
- Calculation of UV/Vis Spectra in Solution (1996) (194)
- A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach. (2015) (180)
- First Principles Implementation of Solvent Effects Without Outlying Charge Error (1997) (155)
- On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". (2009) (153)
- Prediction of acidity in acetonitrile solution with COSMO‐RS (2009) (144)
- Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation. (2012) (126)
- Accurate prediction of basicity in aqueous solution with COSMO‐RS (2006) (123)
- A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt (2002) (119)
- COSMOSPACE: Alternative to conventional activity‐coefficient models (2002) (116)
- COSMOmic: a mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles. (2008) (115)
- Roughness and topology of ultra-hydrophobic surfaces (2002) (111)
- The COSMO and COSMO‐RS solvation models (2018) (110)
- COSMO-RS: A novel view to physiological solvation and partition questions (2001) (92)
- Towards a first principles prediction of pK a: COSMO-RS and the cluster-continuum approach (2010) (91)
- Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS (2003) (91)
- Solubility prediction, solvate and cocrystal screening as tools for rational crystal engineering (2015) (85)
- Prediction of Phospholipid-Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic. (2014) (80)
- Prediction of infinite dilution activity coefficients using COSMO-RS (2003) (78)
- COSMO-RS for aqueous solvation and interfaces (2016) (75)
- Prediction of the vapor pressure and vaporization enthalpy of 1-n-alkyl-3-methylimidazolium-bis-(trifluoromethanesulfonyl) amide ionic liquids. (2007) (74)
- COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry (2005) (73)
- Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS. (2012) (71)
- Prediction of the free energy of hydration of a challenging set of pesticide-like compounds. (2009) (68)
- Erratum to “COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids” [Fluid Phase Equilib. 172 (2000) 43–72] (2003) (64)
- Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations (1993) (62)
- Calculation of solvation free energies with DCOSMO-RS. (2015) (55)
- Prediction of vapor liquid equilibria using COSMOtherm (2004) (55)
- Ionic liquids: predictions of physicochemical properties with experimental and/or DFT-calculated LFER parameters to understand molecular interactions in solution. (2011) (53)
- First-Principles Prediction of Liquid/Liquid Interfacial Tension. (2014) (53)
- Prediction or partition coefficients and activity coefficients of two branched compounds using COSMOtherm (2009) (50)
- Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS (2014) (49)
- Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions (2007) (48)
- Use of COSMO‐RS for the prediction of adsorption equilibria (2002) (47)
- Polarization charge densities provide a predictive quantification of hydrogen bond energies. (2012) (47)
- Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set (2016) (47)
- Solubility of sodium diclofenac in different solvents (2007) (46)
- Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments (2007) (46)
- COSMO and COSMO-RS (2002) (45)
- Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations (1996) (42)
- COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents (2012) (40)
- Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD) (2004) (39)
- Blind prediction test of free energies of hydration with COSMO-RS (2010) (38)
- Validation of the COSMO-RS Method: Six Binary Systems (2001) (36)
- Vapor–liquid equilibrium prediction at high pressures using activity coefficients at infinite dilution from COSMO-type methods (2005) (36)
- Multi-criteria evaluation of several million working fluids for waste heat recovery by means of Organic Rankine Cycle in passenger cars and heavy-duty trucks (2017) (35)
- Predicting the critical micelle concentrations of aqueous solutions of ionic liquids and other ionic surfactants. (2009) (35)
- COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ-Profiles (2012) (33)
- Quantum‐mechanical calculations for hydrogen in niobium and tantalum. II. Diffusion coefficients (1986) (33)
- Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities. (2013) (32)
- Challenges in thermodynamics (2004) (32)
- Prediction of soil sorption coefficients with a conductor‐like screening model for real solvents (2002) (32)
- COSMO‐RS as a Predictive Tool for Lipophilicity (2009) (31)
- Probing carboxylate Gibbs transfer energies via liquid|liquid transfer at triple phase boundary electrodes: ion-transfer voltammetry versus COSMO-RS predictions. (2008) (31)
- Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm (2007) (27)
- Computational Screening of Drug Solvates (2016) (24)
- A refined cavity construction algorithm for the conductor‐like screening model (2018) (24)
- Insight into Chemical Reactions from First-Principles Simulations: The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones (1998) (24)
- COSMOsim: Bioisosteric Similarity Based on COSMO-RS sigma Profiles (2006) (24)
- Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set (2014) (23)
- High-Throughput Screening of Working Fluids for the Organic Rankine Cycle (ORC) Based on Conductor-like Screening Model for Realistic Solvation (COSMO-RS) and Thermodynamic Process Simulations (2017) (23)
- Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics (2018) (21)
- Quantum chemical insights into the dependence of porphyrin basicity on the meso-aryl substituents: thermodynamics, buckling, reaction sites and molecular flexibility. (2015) (21)
- Vorhersage von Gaslöslichkeiten und Verteilungskoeffizienten aufgrund von Molekülorbitalrechnungen (COSMO) unter Berücksichtigung des Lösungsmitteleinflusses (1995) (20)
- Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm (2011) (20)
- COSMO-RS based predictions for the SAMPL6 logP challenge (2019) (19)
- Prediction of halocarbon thermodynamics with COSMO-RS (2003) (19)
- Quantitative theory of hydrogen diffusion in niobium and tantalum (1985) (19)
- Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods (2019) (19)
- COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities (2012) (18)
- COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions, and its pH Dependence. (2020) (18)
- Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption (2005) (18)
- Butadiene Purification Using Polar Solvents. Analysis of Solution Nonideality Using Data and Estimation Methods (2008) (17)
- Consideration of dimerization for property prediction with COSMO-RS-DARE (2014) (17)
- Comments on “A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model” (2002) (16)
- Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set (2012) (14)
- Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge (2010) (14)
- Solvent-screening and co-crystal screening for drug development with COSMO-RS (2012) (13)
- Mechanistic skin penetration model by the COSMOperm method: Routes of permeation, vehicle effects and skin variations in the healthy and compromised skin (2019) (13)
- Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS (2015) (12)
- New Developments in Prediction of Solid‐State Solubility and Cocrystallization Using COSMO‐RS Theory (2016) (12)
- Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments. (2007) (11)
- Drug Solubility and Reaction Thermodynamics (2010) (10)
- Challenge of Drug Solubility Prediction (2007) (10)
- Prediction of aliphatic and aromatic oil-water interfacial tension at temperatures >100 °C using COSMO-RS (2017) (10)
- Tight-binding polarons. I. A new variational approach to the molecular-crystal model (1988) (10)
- Chemosphere abstractEstimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations (1996) (10)
- Comments on “Performance of a Conductor-Like Screening Model for Real Solvents Model in Comparison to Classical Group Contribution Methods” (2005) (9)
- COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects. (2016) (9)
- Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions. (2019) (9)
- Hyperbolic Pressure-Temperature Phase Diagram of the Zinc-Finger Protein apoKti11 Detected by NMR Spectroscopy. (2019) (8)
- Summary, limitations, and perspectives (2005) (7)
- Comment on “Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: Original UNIFAC, Modified UNIFAC(Do), and Modified UNIFAC(Do) Consortium” (2012) (6)
- COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS. (2018) (6)
- Comments on “Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries” (2008) (5)
- COSMO—RS as a Tool for Property Prediction of IL Mixtures (2010) (5)
- New Molecular Descriptors to Identify Surfactants and Solubilizers from Electron Density Distributions (2018) (4)
- Reinterpretation of the local-mode spectra of hydrogen-metal systems (1986) (4)
- The σ -moment approach (2005) (4)
- High-Throughput Screening of ORC Fluids for Mobile Applications (2016) (3)
- Comment on “Towards the development of theoretically correct liquid activity coefficient models” (2009) (3)
- Validation of the COSMO-RS Electrostatics by Monte Carlo Simulations (2007) (3)
- The basic COSMO-RS (2005) (3)
- Comment on “A critical assessment on two predictive models of binary vapor–liquid equilibrium” by M. Neiman, H. Cheng, V. Parekh, B. Peterson and K. Klier, Phys. Chem. Chem. Phys., 2004, 6, 3474 (2004) (3)
- COSMOsim3D for drug-similarity, alignment, and molecular field analysis (2012) (2)
- Comment on “Comparison of Predictivities of Log P Calculation Models Based on Experimental Data for 134 Simple Organic Compounds” by Y. Sakuratani, K. Kasai, Y. Noguchi, and J. Yamada, QSAR Comb. Sci. 2007, 26, 109–116 (2008) (2)
- On the theory of spin-lattice relaxation due to the hopping motion of light interstitials; the role of excited states (1992) (2)
- DRUG SOLUBILITY, REACTION THERMODYNAMICS, AND CO-CRYSTAL SCREENING (2019) (2)
- Molecular Similarity Searching Using COSMO Screening Charges (COSMO/3PP) (2005) (2)
- The Jahn-Teller effect of excited states of hydrogen in metals (1987) (2)
- DISTILLATION SIMULATION WITH COSMO-RS (2002) (2)
- Dielectric continuum solvation models and COSMO (2005) (1)
- Comment on “Phase Behavior of Ternary Mixtures of Water–Vanillin–Ethanol for Vanillin Extraction via Dissipative Particle Dynamics” (2015) (1)
- COSMO-RS for chemical engineering thermodynamics (2005) (1)
- COSMO-RS: The Beauty of Fluid Phase Thermodynamics from the Perspective of Quantum Chemistry (2004) (1)
- Life science applications of COSMO-RS (2005) (1)
- COSMO-RS: The Bridge from Quantum Chemistry to Fluid Phase Thermodynamics (2006) (1)
- Quantum Diffusion Above ΘDebye/2 (1987) (1)
- Refinements, parameterization, and the complete COSMO-RS (2005) (1)
- Zum Bioakkumulationspotential von Chlororganika (1993) (1)
- Zum indirekten Photoabbau chlororganischer Verbindungen durch OH-Radikale in der Atmosphäre (1995) (1)
- Room Temperature Ionic Liquids as Replacements for Conventional Solvents: A Review. (2002) (1)
- Comment on “An Improvement to COSMO-SAC for Predicting Thermodynamic Properties” (2014) (1)
- Tight-binding polarons. II. The interstitial-polaron model (1989) (0)
- Co-crystal screening and other potential applications of COSMO-RS for crystallography (2013) (0)
- Using COSMO-RS for the Prediction of Vapor- Liquid Equilibria, Gas Solubilities and Partition Coefficients in Polymers (2014) (0)
- 3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D (2013) (0)
- COSMO-RS: Predictive Formulation Beyond Hansen Solubility Parameters (2011) (0)
- Statistical thermodynamics of interacting surfaces (2005) (0)
- Molecular interactions at the north pole: A virtual experiment (2005) (0)
- RSC_CP_C3CP50308A 3..4 (2013) (0)
- Thermodynamic Property Screening of Ionic Liquids Using COSMO-RS (2006) (0)
- Fundamental criticism of the dielectric continuum approach (2005) (0)
- Correction to “Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS” (2016) (0)
- COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed (2008) (0)
- Consideration of Dimerization for Property Prediction with COSMOtherm (2015) (0)
- COSMO-RS : From quantum chemistry to cheminformatics (2006) (0)
- The wider range of COSMO-RS applicability (2005) (0)
- Selection of fragrances (2000) (0)
- LIST OF ACRONYMS AND ABBREVIATIONS (2021) (0)
- Computational Screening of Drug Solvates (2016) (0)
- Comment on "Computational studies on organic reactivity in ionic liquids" by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412. (2013) (0)
- Jahn-Teller Relaxation Effects in the Inelastic Neutron Scattering Spectra of Hydrogen Metal Systems (1986) (0)
- The Leipzig Aerosol and Cloud Remote Observations System LACROS – a mobile infrastructure for aerosol-cloud-interaction observations at hot spots of atmospheric research (2021) (0)
- A novel virtual screening paradigm via unsupervised iterative alignment and COSMOsar3D descriptors (2012) (0)
- Quantum-Mechanical Calculations for Hydrogen in Niobium and Tantalum (1986) (0)
- Theoretische Chemie ‐‐ mehr als Quantenchemie (2018) (0)
This paper list is powered by the following services:
What Schools Are Affiliated With Andreas Klamt?
Andreas Klamt is affiliated with the following schools:
