skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

Abstract

Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a more than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. Finally, the proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [3];  [4];  [3];  [3]
  1. Univ. of Southern California, Los Angeles, CA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Stanford Univ., Stanford, CA (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Univ. of Southern California, Los Angeles, CA (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1351991
Alternate Identifier(s):
OSTI ID: 1348038
Report Number(s):
LA-UR-17-21526
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US1700591
Grant/Contract Number:  
AC52-06NA25396; SC0014429
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 11; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Sifain, Andrew E., Tadesse, Loza F., Bjorgaard, Josiah August, Chavez, David E., Prezhdo, Oleg V., Scharff, R. Jason, and Tretiak, Sergei. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study. United States: N. p., 2017. Web. doi:10.1063/1.4978579.
Sifain, Andrew E., Tadesse, Loza F., Bjorgaard, Josiah August, Chavez, David E., Prezhdo, Oleg V., Scharff, R. Jason, & Tretiak, Sergei. Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study. United States. doi:10.1063/1.4978579.
Sifain, Andrew E., Tadesse, Loza F., Bjorgaard, Josiah August, Chavez, David E., Prezhdo, Oleg V., Scharff, R. Jason, and Tretiak, Sergei. Tue . "Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study". United States. doi:10.1063/1.4978579. https://www.osti.gov/servlets/purl/1351991.
@article{osti_1351991,
title = {Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study},
author = {Sifain, Andrew E. and Tadesse, Loza F. and Bjorgaard, Josiah August and Chavez, David E. and Prezhdo, Oleg V. and Scharff, R. Jason and Tretiak, Sergei},
abstractNote = {Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a more than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. Finally, the proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.},
doi = {10.1063/1.4978579},
journal = {Journal of Chemical Physics},
number = 11,
volume = 146,
place = {United States},
year = {2017},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

An Energetic Triazolo-1,2,4-Triazine and its N-Oxide
journal, November 2016

  • Piercey, Davin G.; Chavez, David E.; Scott, Brian L.
  • Angewandte Chemie International Edition, Vol. 55, Issue 49
  • DOI: 10.1002/anie.201608723

Cooperative Enhancement of Two-Photon Absorption in Multi-branched Structures
journal, December 1999

  • Chung, Sung-Jae; Kim, Kyoung-Soo; Lin, Tzu-Chau
  • The Journal of Physical Chemistry B, Vol. 103, Issue 49
  • DOI: 10.1021/jp992846z

Resonance enhancement of two-photon absorption in porphyrins
journal, March 2002


Synthesis of Energetic Nitrocarbamates from Polynitro Alcohols and Their Potential as High Energetic Oxidizers
journal, June 2015

  • Axthammer, Quirin J.; Krumm, Burkhard; Klapötke, Thomas M.
  • The Journal of Organic Chemistry, Vol. 80, Issue 12
  • DOI: 10.1021/acs.joc.5b00655

Independent Control of Optical and Explosive Properties: Pyrazole–Tetrazine Complexes of First Row Transition Metals
journal, August 2015


Design and Synthesis of Energetic Materials
journal, August 2001


Energetic Trinitro- and Fluorodinitroethyl Ethers of 1,2,4,5-Tetrazines
journal, June 2016

  • Chavez, David E.; Parrish, Damon A.; Mitchell, Lauren
  • Angewandte Chemie, Vol. 128, Issue 30
  • DOI: 10.1002/ange.201604115

Density functional calculations of the vibronic structure of electronic absorption spectra
journal, February 2004

  • Dierksen, Marc; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 120, Issue 8
  • DOI: 10.1063/1.1642595

Dendrimer molecules with record large two-photon absorption cross section
journal, January 2001

  • Drobizhev, Mikhail; Karotki, Aliaksandr; Rebane, Aleksander
  • Optics Letters, Vol. 26, Issue 14
  • DOI: 10.1364/ol.26.001081

Two photon absorption of extended substituted phenylenevinylene oligomers: A TDDFT study
journal, January 2008


Cooperative Two-Photon Absorption Enhancement by Through-Space Interactions in Multichromophoric Compounds
journal, November 2009

  • Terenziani, Francesca; Parthasarathy, Venkatakrishnan; Pla-Quintana, Anna
  • Angewandte Chemie International Edition, Vol. 48, Issue 46
  • DOI: 10.1002/anie.200903519

Photosensitive Metal(II) Perchlorates with 1,2-Bis[5-(1-methylhydrazinyl)tetrazol-1-yl]ethane as Ligand: Synthesis, Characterization and Laser Ignition: Photosensitive Metal(II) Perchlorates
journal, December 2013

  • Joas, Manuel; Klapötke, Thomas M.; Szimhardt, Norbert
  • European Journal of Inorganic Chemistry, Vol. 2014, Issue 3
  • DOI: 10.1002/ejic.201301283

Strong Cooperative Enhancement of Two-Photon Absorption in Dendrimers
journal, August 2003

  • Drobizhev, Mikhail; Karotki, Aliaksandr; Dzenis, Yuliya
  • The Journal of Physical Chemistry B, Vol. 107, Issue 31
  • DOI: 10.1021/jp034986l

Synthesis and Thermal Behavior of a Fused, Tricyclic 1,2,3,4-Tetrazine Ring System
journal, September 2015

  • Chavez, David E.; Bottaro, Jeffery C.; Petrie, Mark
  • Angewandte Chemie International Edition, Vol. 54, Issue 44
  • DOI: 10.1002/anie.201506744

Simultaneous Control of Emission Localization and Two-Photon Absorption Efficiency in Dissymmetrical Chromophores
journal, March 2010

  • Katan, Claudine; Charlot, Marina; Mongin, Olivier
  • The Journal of Physical Chemistry B, Vol. 114, Issue 9
  • DOI: 10.1021/jp911445m

Energetic Materials Based on 5,5′-Diamino-4,4′-dinitramino-3,3′-bi-1,2,4-triazole
journal, August 2015

  • Klapötke, Thomas M.; Leroux, Marcel; Schmid, Philipp C.
  • Chemistry - An Asian Journal, Vol. 11, Issue 6
  • DOI: 10.1002/asia.201500701

A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements
journal, August 1988

  • Petersson, G. A.; Bennett, Andrew; Tensfeldt, Thomas G.
  • The Journal of Chemical Physics, Vol. 89, Issue 4
  • DOI: 10.1063/1.455064

A high density pyrazolo-triazine explosive (PTX)
journal, January 2015

  • Schulze, M. C.; Scott, B. L.; Chavez, D. E.
  • Journal of Materials Chemistry A, Vol. 3, Issue 35
  • DOI: 10.1039/c5ta05291b

Dancing with Energetic Nitrogen Atoms: Versatile N-Functionalization Strategies for N -Heterocyclic Frameworks in High Energy Density Materials
journal, December 2015


A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
journal, August 2006

  • Improta, Roberto; Barone, Vincenzo; Scalmani, Giovanni
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2222364

Energetic Trinitro- and Fluorodinitroethyl Ethers of 1,2,4,5-Tetrazines
journal, June 2016

  • Chavez, David E.; Parrish, Damon A.; Mitchell, Lauren
  • Angewandte Chemie International Edition, Vol. 55, Issue 30
  • DOI: 10.1002/anie.201604115

Photoactive Excited States in Explosive Fe(II) Tetrazine Complexes: A Time-Dependent Density Functional Theory Study
journal, December 2016

  • Sifain, Andrew E.; Bjorgaard, Josiah A.; Myers, Thomas W.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 50
  • DOI: 10.1021/acs.jpcc.6b10333

Quasiparticle density-matrix representation of nonlinear time-dependent density-functional response functions
journal, April 2003


Femtosecond Excitation Energy Transport in Triarylamine Dendrimers
journal, June 2002

  • Ranasinghe, Mahinda I.; Varnavski, Oleg P.; Pawlas, Jan
  • Journal of the American Chemical Society, Vol. 124, Issue 23
  • DOI: 10.1021/ja025505z

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
journal, August 2007

  • Improta, Roberto; Scalmani, Giovanni; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 127, Issue 7
  • DOI: 10.1063/1.2757168

3,6,7-Triamino-[1,2,4]triazolo[4,3-b][1,2,4]triazole: A Non-toxic, High-Performance Energetic Building Block with Excellent Stability
journal, May 2015

  • Klapötke, Thomas M.; Schmid, Philipp C.; Schnell, Simon
  • Chemistry - A European Journal, Vol. 21, Issue 25
  • DOI: 10.1002/chem.201500982

An Energetic Triazolo-1,2,4-Triazine and its N-Oxide
journal, November 2016

  • Piercey, Davin G.; Chavez, David E.; Scott, Brian L.
  • Angewandte Chemie, Vol. 128, Issue 49
  • DOI: 10.1002/ange.201608723

Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory
journal, January 2004

  • Masunov, Artëm; Tretiak, Sergei
  • The Journal of Physical Chemistry B, Vol. 108, Issue 3
  • DOI: 10.1021/jp036513k

Ultrafast Dynamics in Multibranched Structures with Enhanced Two-Photon Absorption
journal, July 2005

  • Wang, Ying; He, Guang S.; Prasad, Paras N.
  • Journal of the American Chemical Society, Vol. 127, Issue 29
  • DOI: 10.1021/ja051099i

1,2,4,5-tetrazine based energetic materials
journal, December 1999


Role of Donor−Acceptor Strengths and Separation on the Two-Photon Absorption Response of Cytotoxic Dyes:  A TD-DFT Study
journal, August 2005

  • Badaeva, Ekaterina A.; Timofeeva, Tatiana V.; Masunov, Artëm
  • The Journal of Physical Chemistry A, Vol. 109, Issue 32
  • DOI: 10.1021/jp0521510

Two-Photon Absorption in Conjugated Energetic Molecules
journal, June 2016

  • Bjorgaard, Josiah A.; Sifain, Andrew E.; Nelson, Tammie
  • The Journal of Physical Chemistry A, Vol. 120, Issue 26
  • DOI: 10.1021/acs.jpca.6b03136

Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride
journal, May 2015

  • Greenfield, Margo T.; McGrane, Shawn D.; Bolme, Cindy A.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 20
  • DOI: 10.1021/acs.jpca.5b02092

Synthesis, Characterisation and Crystal Structures of Two Bi-oxadiazole Derivatives Featuring the Trifluoromethyl Group
journal, February 2015

  • Kettner, Marcos A.; Klapötke, Thomas M.; Witkowski, Tomasz G.
  • Chemistry - A European Journal, Vol. 21, Issue 11
  • DOI: 10.1002/chem.201406436

From N -Nitro to N -Nitroamino: Preparation of High-Performance Energetic Materials by Introducing Nitrogen-Containing Ions
journal, October 2015


Two-Photon Excitation of Substituted Enediynes
journal, January 2006

  • Kauffman, John F.; Turner, Joseph M.; Alabugin, Igor V.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 1
  • DOI: 10.1021/jp056127y

Cooperative enhancement versus additivity of two-photon-absorption cross sections in linear and branched squaraine superchromophores
journal, January 2016

  • Ceymann, Harald; Rosspeintner, Arnulf; Schreck, Maximilian H.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 24
  • DOI: 10.1039/c6cp02312f

Cocrystallization of Photosensitive Energetic Copper(II) Perchlorate Complexes with the Nitrogen-rich Ligand 1,2-Di(1 H -tetrazol-5-yl)ethane
journal, October 2014

  • Evers, Jürgen; Gospodinov, Ivan; Joas, Manuel
  • Inorganic Chemistry, Vol. 53, Issue 21
  • DOI: 10.1021/ic5020175

Natural transition orbitals
journal, March 2003

  • Martin, Richard L.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1558471

Azido and Tetrazolo 1,2,4,5-Tetrazine N-Oxides
journal, February 2017

  • Chavez, David E.; Parrish, Damon A.; Mitchell, Lauren
  • Angewandte Chemie, Vol. 129, Issue 13
  • DOI: 10.1002/ange.201612496

Recent Advances in the Synthesis of High Explosive Materials
journal, December 2015


Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

  • Dreuw, Andreas; Head-Gordon, Martin
  • Chemical Reviews, Vol. 105, Issue 11
  • DOI: 10.1021/cr0505627

Strongly Interacting Organic Conjugated Dendrimers with Enhanced Two-Photon Absorption
journal, January 2007

  • Varnavski, Oleg; Yan, Xingzhong; Mongin, Olivier
  • The Journal of Physical Chemistry C, Vol. 111, Issue 1
  • DOI: 10.1021/jp0640068

Polarizable continuum model: Polarizable continuum model
journal, January 2012

  • Mennucci, Benedetta
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 3
  • DOI: 10.1002/wcms.1086

Cooperative Enhancement of Two-Photon Absorption in Self-Assembled Zinc-Porphyrin Nanostructures
journal, May 2016

  • Mikhaylov, Alexander; Kondratuk, Dmitry V.; Cnossen, Arjen
  • The Journal of Physical Chemistry C, Vol. 120, Issue 21
  • DOI: 10.1021/acs.jpcc.6b01394

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations
journal, May 2009

  • Byrd, Edward F. C.; Rice, Betsy M.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 19
  • DOI: 10.1021/jp806520b

Ultrafast Photodissociation Dynamics of Nitromethane
journal, January 2016

  • Nelson, Tammie; Bjorgaard, Josiah; Greenfield, Margo
  • The Journal of Physical Chemistry A, Vol. 120, Issue 4
  • DOI: 10.1021/acs.jpca.5b09776

Laser-Induced Explosion of Nitrated Carbon Nanotubes: Nonadiabatic and Reactive Molecular Dynamics Simulations
journal, December 2016

  • Chaban, Vitaly V.; Pal, Sougata; Prezhdo, Oleg V.
  • Journal of the American Chemical Society, Vol. 138, Issue 49
  • DOI: 10.1021/jacs.6b08082

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations
journal, January 2006

  • Byrd, Edward F. C.; Rice, Betsy M.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 3
  • DOI: 10.1021/jp0536192

Strong Cooperative Enhancement of Two-Photon Absorption in Double-Strand Conjugated Porphyrin Ladder Arrays
journal, September 2006

  • Drobizhev, Mikhail; Stepanenko, Yuriy; Rebane, Aleksander
  • Journal of the American Chemical Society, Vol. 128, Issue 38
  • DOI: 10.1021/ja0649623

Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
journal, March 2006

  • Scalmani, Giovanni; Frisch, Michael J.; Mennucci, Benedetta
  • The Journal of Chemical Physics, Vol. 124, Issue 9
  • DOI: 10.1063/1.2173258

From N -Nitro to N -Nitroamino: Preparation of High-Performance Energetic Materials by Introducing Nitrogen-Containing Ions
journal, October 2015

  • Yin, Ping; Shreeve, Jean'ne M.
  • Angewandte Chemie International Edition, Vol. 54, Issue 48
  • DOI: 10.1002/anie.201507456

Azido and Tetrazolo 1,2,4,5-Tetrazine N-Oxides
journal, February 2017

  • Chavez, David E.; Parrish, Damon A.; Mitchell, Lauren
  • Angewandte Chemie International Edition, Vol. 56, Issue 13
  • DOI: 10.1002/anie.201612496

Fast Evaluation of Geometries and Properties of Excited Molecules in Solution:  A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile
journal, June 2000

  • Cammi, Roberto; Mennucci, Benedetta; Tomasi, Jacopo
  • The Journal of Physical Chemistry A, Vol. 104, Issue 23
  • DOI: 10.1021/jp000156l

Copper Salts of Halo Tetrazoles: Laser-Ignitable Primary Explosives
journal, October 2011

  • Fischer, Dennis; Klapötke, Thomas M.; Piercey, Davin G.
  • Journal of Energetic Materials, Vol. 30, Issue 1
  • DOI: 10.1080/07370652.2010.539998

Tris(triazolo)benzene and Its Derivatives: High-Density Energetic Materials
journal, September 2012

  • Thottempudi, Venugopal; Forohor, Farhad; Parrish, Damon A.
  • Angewandte Chemie International Edition, Vol. 51, Issue 39
  • DOI: 10.1002/anie.201205134

Energetic Materials with Promising Properties: Synthesis and Characterization of 4,4′-Bis(5-nitro-1,2,3-2 H -triazole) Derivatives
journal, March 2015

  • He, Chunlin; Shreeve, Jean'ne M.
  • Angewandte Chemie International Edition, Vol. 54, Issue 21
  • DOI: 10.1002/anie.201412303

A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms
journal, May 1991

  • Petersson, G. A.; Al‐Laham, Mohammad A.
  • The Journal of Chemical Physics, Vol. 94, Issue 9
  • DOI: 10.1063/1.460447

Effects of (Multi)branching of Dipolar Chromophores on Photophysical Properties and Two-Photon Absorption
journal, April 2005

  • Katan, Claudine; Terenziani, Francesca; Mongin, Olivier
  • The Journal of Physical Chemistry A, Vol. 109, Issue 13
  • DOI: 10.1021/jp044193e

Taming of 3,4-Di(nitramino)furazan
journal, December 2015

  • Tang, Yongxing; Zhang, Jiaheng; Mitchell, Lauren A.
  • Journal of the American Chemical Society, Vol. 137, Issue 51
  • DOI: 10.1021/jacs.5b09831

Synthesis and Electrochemical Behavior of Electron-Rich s-Tetrazine and Triazolo-tetrazine Nitrate Esters
journal, June 2016

  • Myers, Thomas W.; Snyder, Christopher J.; Chavez, David E.
  • Chemistry - A European Journal, Vol. 22, Issue 30
  • DOI: 10.1002/chem.201601422

Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes
journal, March 2016

  • Myers, Thomas W.; Bjorgaard, Josiah A.; Brown, Kathryn E.
  • Journal of the American Chemical Society, Vol. 138, Issue 13
  • DOI: 10.1021/jacs.6b02155

Synthesis, Characterization, and Energetic Properties of 6-Amino-tetrazolo[1,5-b]-1,2,4,5-tetrazine-7- N -oxide: A Nitrogen-Rich Material with High Density
journal, March 2015

  • Wei, Hao; Zhang, Jiaheng; Shreeve, Jean'ne M.
  • Chemistry - An Asian Journal, Vol. 10, Issue 5
  • DOI: 10.1002/asia.201500086

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
journal, August 2009

  • Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 9
  • DOI: 10.1021/ct900298e

Photochemical and photothermal dissociation of PETN during laser initiation
journal, August 2011

  • Aluker, E. D.; Krechetov, A. G.; Mitrofanov, A. Yu.
  • Russian Journal of Physical Chemistry B, Vol. 5, Issue 4
  • DOI: 10.1134/s199079311103016x

A review of energetic materials synthesis
journal, February 2002


Photoactive High Explosives: Substituents Effects on Tetrazine Photochemistry and Photophysics
journal, February 2016

  • McGrane, S. D.; Bolme, C. A.; Greenfield, M. T.
  • The Journal of Physical Chemistry A, Vol. 120, Issue 6
  • DOI: 10.1021/acs.jpca.5b11851

Extremely Strong Near-IR Two-Photon Absorption in Conjugated Porphyrin Dimers:  Quantitative Description with Three-Essential-States Model
journal, April 2005

  • Drobizhev, Mikhail; Stepanenko, Yuriy; Dzenis, Yuliya
  • The Journal of Physical Chemistry B, Vol. 109, Issue 15
  • DOI: 10.1021/jp044261x

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
journal, August 2012

  • Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C.
  • Journal of Cheminformatics, Vol. 4, Issue 1
  • DOI: 10.1186/1758-2946-4-17

Understanding Strong Two-Photon Absorption in π-Conjugated Porphyrin Dimers via Double-Resonance Enhancement in a Three-Level Model
journal, December 2004

  • Drobizhev, Mikhail; Stepanenko, Yuriy; Dzenis, Yuliya
  • Journal of the American Chemical Society, Vol. 126, Issue 47
  • DOI: 10.1021/ja0445847

Synthesis of an Energetic Nitrate Ester
journal, October 2008

  • Chavez, David E.; Hiskey, Michael A.; Naud, Darren L.
  • Angewandte Chemie, Vol. 120, Issue 43
  • DOI: 10.1002/ange.200803648

Time-dependent density functional theory for molecules in liquid solutions
journal, September 2001

  • Cossi, Maurizio; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.1394921

Transition Metal Complexes of 3-Amino-1-nitroguanidine as Laser Ignitible Primary Explosives: Structures and Properties
journal, November 2013

  • Fischer, Niko; Joas, Manuel; Klapötke, Thomas M.
  • Inorganic Chemistry, Vol. 52, Issue 23
  • DOI: 10.1021/ic402038x

Resonant nonlinear polarizabilities in the time-dependent density functional theory
journal, November 2003

  • Tretiak, S.; Chernyak, V.
  • The Journal of Chemical Physics, Vol. 119, Issue 17
  • DOI: 10.1063/1.1614240

Enhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments
journal, December 2008

  • Terenziani, Francesca; Katan, Claudine; Badaeva, Ekaterina
  • Advanced Materials, Vol. 20, Issue 24
  • DOI: 10.1002/adma.200800402

Synthesis and Thermal Behavior of a Fused, Tricyclic 1,2,3,4-Tetrazine Ring System
journal, September 2015

  • Chavez, David E.; Bottaro, Jeffery C.; Petrie, Mark
  • Angewandte Chemie, Vol. 127, Issue 44
  • DOI: 10.1002/ange.201506744