H Bernhard Schlegel

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 42

Top Venues

The journal of physical chemistry. A

Inorganic chemistry

Chemical research in toxicology

Organic chemistry frontiers : an international journal of organic chemistry

Wayne State University

Queen's University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Wayne State University

United States

Professor :: Chemistry

Merck Research Rahway

United States

Senior Research Chemist

Education History

Queen's University

Canada

PHD :: Chemistry

University of Waterloo

Canada

BSC

Publications

Andrew S Durden, H Bernhard Schlegel
Reducing the Cost of TD-CI Simulations of Strong Field Ionization. The journal of physical chemistry. A (2024)
Srinivasan S Iyengar, H Bernhard Schlegel, Isaiah Sumner, Junjie Li
Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics. The journal of physical chemistry. A (2024)
Robert D Bach, H Bernhard Schlegel
Mechanism of the Sharpless Epoxidation Reaction: A DFT Study. The journal of physical chemistry. A (2024)
Srinivasan S Iyengar, H Bernhard Schlegel, Isaiah Sumner, Junjie Li
Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics. The journal of physical chemistry. A 128 (27) (2024)
Nur-E Alom, Neha Rani, H Bernhard Schlegel, Hien M Nguyen
Highly stereoselective synthesis of α-glycosylated carboxylic acids by phenanthroline catalysis. Organic chemistry frontiers : an international journal of organic chemistry (2024)
Nur-E Alom, Neha Rani, H Bernhard Schlegel, Hien M Nguyen
Highly stereoselective synthesis of α-glycosylated carboxylic acids by phenanthroline catalysis. Organic chemistry frontiers : an international journal of organic chemistry (2024)
Robert D Bach, H Bernhard Schlegel
Mechanism of the Sharpless Epoxidation Reaction: A DFT Study. The journal of physical chemistry. A 128 (11) (2024)
H Bernhard Schlegel
Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations. The journal of physical chemistry. A (2023)
Alan J Mlotkowski, H Bernhard Schlegel, Christine S Chow
Calculated p K a Values for a Series of Aza- and Deaza-Modified Nucleobases. The journal of physical chemistry. A (2023)
Gabriel Stewart, Duke A Debrah, Paul Hoerner, Suk Kyoung Lee, H Bernhard Schlegel, Wen Li
Carrier-Envelope Phase Controlling of Ion Momentum Distributions in Strong Field Double Ionization of Methyl Iodide. The journal of physical chemistry. A (2023)
Spencer Haisha, Hien M Nguyen, H Bernhard Schlegel
Stereoselective glycosylation reactions with 2-deoxyglucose: a computational study of some catalysts. Computational & theoretical chemistry 1224 (2023)
Madhawee K Arachchi, Richard N Schaugaard, H Bernhard Schlegel, Hien M Nguyen
Scope and Mechanistic Probe into Asymmetric Synthesis of α-Trisubstituted-α-Tertiary Amines by Rhodium Catalysis. Journal of the American Chemical Society (2023)
Gabriel Stewart, Duke A Debrah, Paul Hoerner, Suk Kyoung Lee, H Bernhard Schlegel, Wen Li
Carrier-Envelope Phase Controlling of Ion Momentum Distributions in Strong Field Double Ionization of Methyl Iodide. The journal of physical chemistry. A 127 (4) (2023)
Fredricka Morgan, Richard N Schaugaard, Dennis Anderson, H Bernhard Schlegel, Cláudio N Verani
Distinct Bimetallic Cooperativity Among Water Reduction Catalysts Containing [Co III Co III ], [Ni II Ni II ], and [Zn II Zn II ] Cores. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (23) (2022)
Hengfu Xu, Richard N Schaugaard, Jiayi Li, H Bernhard Schlegel, Hien M Nguyen
Stereoselective 1,2- cis Furanosylations Catalyzed by Phenanthroline. Journal of the American Chemical Society 144 (16) (2022)
Evan L Jones, Alan J Mlotkowski, Sebastien P Hebert, H Bernhard Schlegel, Christine S Chow
Calculations of p K a Values for a Series of Naturally Occurring Modified Nucleobases. The journal of physical chemistry. A 126 (9) (2022)
Robert D Bach, H Bernhard Schlegel
Correction to "The Bond Dissociation Energy of the N-O Bond". The journal of physical chemistry. A 126 (32) (2022)
Ramiro Barraza, Alexander G Sertage, Aravind B Kajjam, Cassandra L Ward, Jacob C Lutter, H Bernhard Schlegel, Matthew J Allen
Properties of Amine-Containing Ligands That Are Necessary for Visible-Light-Promoted Catalysis with Divalent Europium. Inorganic chemistry (2022)
Robert D Bach, H Bernhard Schlegel
Mechanism of Orbital Interactions in the Sharpless Epoxidation with Ti(IV) Peroxides: A DFT Study. The journal of physical chemistry. A (2021)
H Bernhard Schlegel
Ab Initio Direct Dynamics. Accounts of chemical research 54 (20) (2021)
Gihan Basnayake, Paul Hoerner, Benoît Mignolet, Mi Kyung Lee, Yun Fei Lin, Alexander H Winney, Duke A Debrah, Leon Popaj, Xuetao Shi, Suk Kyoung Lee, H Bernhard Schlegel, Francoise Remacle, Wen Li
Ellipticity controlled dissociative double ionization of ethane by strong fields. Physical chemistry chemical physics : PCCP 23 (41) (2021)
Paul M DeMent, Chenlu Liu, Joseph Wakpal, Richard N Schaugaard, H Bernhard Schlegel, Hien M Nguyen
Phenanthroline-Catalyzed Stereoselective Formation of α-1,2-cis 2-Deoxy-2-Fluoro Glycosides. ACS catalysis 11 (4) (2021)
Robert D Bach, H Bernhard Schlegel
The Bond Dissociation Energy of the N-O Bond. The journal of physical chemistry. A 125 (23) (2021)
Richard N Schaugaard, Hien M Nguyen, H Bernhard Schlegel
Alkyl Radical-Free Cu(I) Photocatalytic Cross-Coupling: A Theoretical Study of Anomerically Specific Photocatalyzed Glycosylation of Pyranosyl Bromide. Inorganic chemistry 60 (17) (2021)
Paul Hoerner, Wen Li, H Bernhard Schlegel
Angular Dependence of Strong Field Ionization of 2-Phenylethyl-N,N-dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential. The journal of physical chemistry. A 124 (23) (2020)
Robert D Bach, H Bernhard Schlegel
Bond Dissociation Energy of Peroxides Revisited. The journal of physical chemistry. A 124 (23) (2020)
Sebastien P Hebert, H Bernhard Schlegel
Computational Investigation into the Oxidation of Guanine to Form Imidazolone (Iz) and Related Degradation Products. Chemical research in toxicology 33 (4) (2020)
Bishnu Thapa, Sebastien P Hebert, Barbara H Munk, Cynthia J Burrows, H Bernhard Schlegel
Computational Study of the Formation of C8, C5, and C4 Guanine:Lysine Adducts via Oxidation of Guanine by Sulfate Radical Anion. The journal of physical chemistry. A 123 (24) (2019)
Sebastien P Hebert, H Bernhard Schlegel
Computational Study of the pH-Dependent Competition between Carbonate and Thymine Addition to the Guanine Radical. Chemical research in toxicology 32 (1) (2019)
Sebastien P Hebert, H Bernhard Schlegel
Computational Study of the Oxidation of Guanine To Form 5-Carboxyamido-5-formamido-2-iminohydantoin (2Ih). Chemical research in toxicology 32 (11) (2019)
Eric T Sletten, Yi-Jung Tu, H Bernhard Schlegel, Hien M Nguyen
Are Brønsted Acids the True Promoter of Metal-Triflate-Catalyzed Glycosylations? A Mechanistic Probe into 1,2-cis-Aminoglycoside Formation by Nickel Triflate. ACS catalysis 9 (3) (2019)
Lin Fan, Suk Kyoung Lee, Yi-Jung Tu, Benoît Mignolet, David Couch, Kevin Dorney, Quynh Nguyen, Laura Wooldridge, Margaret Murnane, Françoise Remacle, H Bernhard Schlegel, Wen Li
A new electron-ion coincidence 3D momentum-imaging method and its application in probing strong field dynamics of 2-phenylethyl-N, N-dimethylamine. The Journal of chemical physics 147 (1) (2018)
Xuetao Shi, H Bernhard Schlegel
Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation. Journal of computational chemistry 40 (1) (2018)
Alexander H Winney, Gihan Basnayake, Duke A Debrah, Yun Fei Lin, Suk Kyoung Lee, Paul Hoerner, Qing Liao, H Bernhard Schlegel, Wen Li
Disentangling Strong-Field Multielectron Dynamics with Angular Streaking. The journal of physical chemistry letters 9 (10) (2018)
Hansamali S Sirinimal, Sebastien P Hebert, Ganesh Samala, Heng Chen, Gregory J Rosenhauer, H Bernhard Schlegel, Jennifer L Stockdill
Synthetic and Computational Study of Tin-Free Reductive Tandem Cyclizations of Neutral Aminyl Radicals. Organic letters 20 (20) (2018)
Habib Baydoun, Jordyn Burdick, Bishnu Thapa, Lanka Wickramasinghe, Da Li, Jens Niklas, Oleg G Poluektov, H Bernhard Schlegel, Cláudio N Verani
Immobilization of an Amphiphilic Molecular Cobalt Catalyst on Carbon Black for Ligand-Assisted Water Oxidation. Inorganic chemistry 57 (16) (2018)
Danushka M Ekanayake, Krista M Kulesa, Jaffarguriqbal Singh, Kenneth K Kpogo, Shivnath Mazumder, H Bernhard Schlegel, Cláudio N Verani
A pentadentate nitrogen-rich copper electrocatalyst for water reduction with pH-dependent molecular mechanisms. Dalton transactions (Cambridge, England : 2003) 46 (48) (2018)
Paul Hoerner, H Bernhard Schlegel
Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential. The journal of physical chemistry. A 121 (6) (2017)
Paul Hoerner, H Bernhard Schlegel
Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential. The journal of physical chemistry. A 121 (31) (2017)
Bishnu Thapa, H Bernhard Schlegel
Improved pKa Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model. The journal of physical chemistry. A 121 (24) (2017)
Bishnu Thapa, Barbara H Munk, Cynthia J Burrows, H Bernhard Schlegel
Computational Study of Oxidation of Guanine by Singlet Oxygen (1 Δg ) and Formation of Guanine:Lysine Cross-Links. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (24) (2017)
Khalin Nisbett, Yi-Jung Tu, Claudia Turro, Jeremy J Kodanko, H Bernhard Schlegel
DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+ Complexes. Inorganic chemistry 57 (1) (2017)

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Publication Activity (10 Years)

Top Topics

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H Bernhard Schlegel