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Hans W. Horn · SciRah

Researcher profile · Semantic Scholar

Hans W. Horn

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Hans W. Horn — researcher profile on SciRah

h-index: 30
Works: 52
Citations: 20K

Most-cited papers

Fully optimized contracted Gaussian basis sets for atoms Li to Kr
A. Schäfer, Hans W. Horn, R. Ahlrichs
19927,922 citations
Semantic Scholar
ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE
R. Ahlrichs, Michael R. Bär, Marco Häser, Hans W. Horn +1 more
19897,013 citations
Semantic Scholar
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.
Hans W. Horn, William Swope, J. Pitera, J. Madura +3 more
2004Journal of Chemical Physics2,003 citations
Semantic Scholar
Recyclable, Strong Thermosets and Organogels via Paraformaldehyde Condensation with Diamines
Jeannette M. García, Gavin O. Jones, K. Virwani, B. McCloskey +9 more
2014Science422 citations
Semantic Scholar
The reaction mechanism for the organocatalytic ring-opening polymerization of l-lactide using a guanidine-based catalyst: hydrogen-bonded or covalently bound?
A. Chuma, Hans W. Horn, William Swope, R. Pratt +6 more
2008Journal of the American Chemical Society236 citations
Semantic Scholar
Organocatalytic depolymerization of poly(ethylene terephthalate)
K. Fukushima, O. Coulembier, J. Lecuyer, H. Al-Megren +8 more
2011207 citations
Semantic Scholar
Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters
Marco Häser, R. Ahlrichs, H. Baron, P. Weis +1 more
1992151 citations
Semantic Scholar
Characterization of the TIP4P-Ew water model: vapor pressure and boiling point.
Hans W. Horn, William Swope, J. Pitera
2005Journal of Chemical Physics121 citations
Semantic Scholar
Advanced chemical recycling of poly(ethylene terephthalate) through organocatalytic aminolysis
K. Fukushima, J. Lecuyer, D. Wei, Hans W. Horn +7 more
2013117 citations
Semantic Scholar
Catalytic insights into acid/base conjugates: highly selective bifunctional catalysts for the ring-opening polymerization of lactide.
D. Coady, K. Fukushima, Hans W. Horn, J. Rice +1 more
2011Chemical Communications105 citations
Semantic Scholar
Hydrogen-bonding catalysts based on fluorinated alcohol derivatives for living polymerization.
O. Coulembier, D. Sanders, Alshakim Nelson, Andrew N. Hollenbeck +5 more
2009Angewandte Chemie98 citations
Semantic Scholar
Prescreening of two‐electron integral derivatives in SCF gradient and Hessian calculations
Hans W. Horn, H. Weiss, Marco Häser, M. Ehrig +1 more
199189 citations
Semantic Scholar
Organic acid-catalyzed polyurethane formation via a dual-activated mechanism: unexpected preference of N-activation over O-activation of isocyanates.
H. Sardón, Amanda C. Engler, Julian M. W. Chan, Jeannette M. García +7 more
2013Journal of the American Chemical Society88 citations
Semantic Scholar
Unexpected efficiency of cyclic amidine catalysts in depolymerizing poly(ethylene terephthalate)
K. Fukushima, D. Coady, Gavin O. Jones, H. Al-Megren +5 more
201388 citations
Semantic Scholar
Parallel direct SCF and gradient program for workstation clusters
S. Brode, Hans W. Horn, M. Ehrig, Diane Moldrup +2 more
1993Journal of Computational Chemistry77 citations
Semantic Scholar
Polymerizing Base Sensitive Cyclic Carbonates Using Acid Catalysis.
D. Coady, Hans W. Horn, Gavin O. Jones, H. Sardón +5 more
2013ACS Macro Letters76 citations
Semantic Scholar
Mechanisms of organocatalytic amidation and trans-esterification of aromatic esters as a model for the depolymerization of poly(ethylene) terephthalate.
Hans W. Horn, Gavin O. Jones, D. Wei, K. Fukushima +4 more
2012Journal of Physical Chemistry A76 citations
Semantic Scholar
DESIGN OF OPTIMIZED PHOTOREFRACTIVE POLYMERS : A NOVEL CLASS OF CHROMOPHORES
R. Wortmann, C. Poga, R. Twieg, C. Geletneky +7 more
199676 citations
Semantic Scholar
A Simple and Facile Approach to Aliphatic N-Substituted Functional Eight-Membered Cyclic Carbonates and Their Organocatalytic Polymerization.
S. Venkataraman, V. W. L. Ng, D. Coady, Hans W. Horn +6 more
2015Journal of the American Chemical Society75 citations
Semantic Scholar
Acyclic Guanidines as Organic Catalysts for Living Polymerization of Lactide
Lei Zhang, R. Pratt, F. Nederberg, Hans W. Horn +4 more
201068 citations
Semantic Scholar
Supramolecular motifs in dynamic covalent PEG-hemiaminal organogels
Courtney H. Fox, Gijs M. ter Hurrne, R. Wojtecki, Gavin O. Jones +5 more
2015Nature Communications66 citations Open access
Semantic Scholar
Computational and experimental studies on the mechanism of formation of poly(hexahydrotriazine)s and poly(hemiaminal)s from the reactions of amines with formaldehyde.
Gavin O. Jones, Jeannette M. García, Hans W. Horn, J. Hedrick
2014Organic Letters63 citations
Semantic Scholar
Catalyst Chelation Effects in Organocatalyzed Ring-Opening Polymerization of Lactide.
D. Coady, Amanda C. Engler, Hans W. Horn, K. M. Bajjuri +5 more
2012ACS Macro Letters61 citations
Semantic Scholar
Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study
J. Sauer, Hans W. Horn, Marco Häser, R. Ahlrichs
199056 citations
Semantic Scholar
Experimental and computational studies on the mechanism of zwitterionic ring-opening polymerization of δ-valerolactone with N-heterocyclic carbenes.
Ashwin Acharya, Young A. Chang, Gavin O. Jones, J. Rice +3 more
2014Journal of Physical Chemistry B54 citations
Semantic Scholar
Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy.
William Swope, Hans W. Horn, J. Rice
2010Journal of Physical Chemistry B50 citations
Semantic Scholar
Dominant Decomposition Pathways for Ethereal Solvents in Li-O2 Batteries.
Jeannette M. García, Hans W. Horn, J. Rice
2015Journal of Physical Chemistry Letters49 citations
Semantic Scholar
Bonding in the aluminum cage compounds [Al(η5-C5R5)]4 and Al4X4, XH, F, Cl
R. Ahlrichs, M. Ehrig, Hans W. Horn
199137 citations
Semantic Scholar
Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration.
William Swope, Hans W. Horn, J. Rice
2010Journal of Physical Chemistry B36 citations
Semantic Scholar
N-Heterocyclic Carbene-Catalyzed Ring Opening Polymerization of ε-Caprolactone with and without Alcohol Initiators: Insights from Theory and Experiment.
Gavin O. Jones, Young A. Chang, Hans W. Horn, Ashwin Acharya +3 more
2015Journal of Physical Chemistry B35 citations
Semantic Scholar
Fast 3D molecular superposition and similarity search in databases of flexible molecules
A. Krämer, Hans W. Horn, J. Rice
2003J. Comput. Aided Mol. Des.28 citations
Semantic Scholar
Ab Initio Investigations of Structure and Stability of [R3SiAl]4, R = H, Me, tBu†
U. Schneider, R. Ahlrichs, Hans W. Horn, A. Schäfer
199228 citations
Semantic Scholar
Energetic measure for the ionic character of bonds
Hans W. Horn, R. Ahlrichs
199028 citations
Semantic Scholar
Twisted Double Bond in Methylenephosphonium Ions. A Theoretical Investigation
M. Ehrig, Hans W. Horn, C. Koelmel, R. Ahlrichs
199121 citations
Semantic Scholar
QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular Simulation.
C. Vosmeer, Ariën S. Rustenburg, J. Rice, Hans W. Horn +2 more
2012Journal of Chemical Theory and Computation20 citations
Semantic Scholar
FLASHFLOOD: A 3D Field-based similarity search and alignment method for flexible molecules
Michael Pitman, W. Huber, Hans W. Horn, A. Krämer +2 more
2001J. Comput. Aided Mol. Des.17 citations
Semantic Scholar
Cathode Electrochemistry in Nonaqueous Lithium Air Batteries
A. Luntz, B. McCloskey, Sanketh R. Gowda, Hans W. Horn +1 more
201416 citations
Semantic Scholar
Computational investigations on base-catalyzed diaryl ether formation.
Gavin O. Jones, Ali Al Somaa, J. M. O’Brien, Hassan Albishi +6 more
2013Journal of Organic Chemistry16 citations
Semantic Scholar
Meisenheimer Complex Inspired Catalyst- and Solvent-Free Synthesis of Noncyclic Poly(aryl ether sulfone)s
Jeannette M. García, Gavin O. Jones, J. Dewinter, Hans W. Horn +4 more
201413 citations
Semantic Scholar
Towards an accurate gold carbonyl binding energy in AuCO+: Basis set convergence and a comparison between density functional and conventional methods
Thomas K. Dargel, Roland H. Hertwig, W. Koch, Hans W. Horn
199812 citations
Semantic Scholar
The boranes B3H7 and B6H14• a theoretical investigation
Hans W. Horn, R. Ahlrichs, C. Kölmel
198812 citations
Semantic Scholar
Synthesis of diblock copolymers by combination of organocatalyzed ring‐opening polymerization and atom transfer radical polymerization using trichloroethanol as a bifunctional initiator
V. Piunova, Hans W. Horn, Gavin O. Jones, J. Rice +1 more
201610 citations
Semantic Scholar
Formation of bis-benzimidazole and bis-benzoxazole through organocatalytic depolymerization of poly(ethylene terephthalate) and its mechanism
K. Fukushima, Gavin O. Jones, Hans W. Horn, J. Rice +2 more
20209 citations
Semantic Scholar
Development of a method for detecting trace metals in aqueous solutions based on the coordination chemistry of hexahydrotriazines.
R. Wojtecki, Alexander Y. Yuen, T. Zimmerman, Gavin O. Jones +4 more
2015In Analysis6 citations
Semantic Scholar
Consensus Computational Ligand‐Based Design for the Identification of Novel Modulators of Human Estrogen Receptor Alpha
Paul B. McKay, D. Fayne, Hans W. Horn, T. James +9 more
2012Molecular Informatics5 citations
Semantic Scholar
of Crystallization In Situ Imaging of Silicalite-1 Surface Growth Reveals the Mechanism
Gavin O. Jones, K. Virwani, B. McCloskey, D. Boday +8 more
20140 citations
Semantic Scholar
Production method of poly-hemiaminals and poly-Hexahydrotrianzinen
J. Hedrick, Hans W. Horn, Gavin O. Jones, J. M. O’Brien +1 more
20140 citations
Semantic Scholar
García Paraformaldehyde Condensation with Diamines Recyclable , Strong Thermosets and Organogels via
Jeannette M. García, Gavin O. Jones, K. Virwani, B. McCloskey +9 more
20140 citations
Semantic Scholar
OrganocatalytU Depolymerization of Poly(ethylene terephthalate)
K. Fukushima, O. Coulembier, J. Lecuyer, A. Almegren +8 more
20110 citations
Semantic Scholar
Synthesis and Crystal Structure of 2,4,6‐Triferrocenyl‐1,3,5,2,4,6‐ triselenatriborinane (II).
Hans W. Horn, F. Rudolph, R. Ahlrichs, K. Merzweiler
19920 citations
Semantic Scholar

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