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Journal of Computational Chemistry, ISSN 0192-8651, 07/2016, Volume 37, Issue 19, pp. 1847 - 1854
Electronic couplings are crucial for understanding exciton dynamics and associated energy transfer in artificial and natural chromophores. The proposed PyFREC... 
Förster resonance energy transfer | fragmentation methods | exciton coupling | Python programming language | Exciton coupling | Fragmentation methods | Forster resonance energy transfer | RESONANCE ENERGY-TRANSFER | SYSTEMS | QUANTUM COHERENCE | CHEMISTRY, MULTIDISCIPLINARY | Energy | Quantum physics | Software
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 02/2011, Volume 115, Issue 4, pp. 392 - 401
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2018, Volume 39, Issue 8, pp. 438 - 449
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2011, Volume 115, Issue 4, pp. 392 - 401
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 04/2009, Volume 113, Issue 17, pp. 6140 - 6150
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 02/2015, Volume 119, Issue 8, pp. 3335 - 3347
Naphthalene diimide ligands have the potential to stabilize human telomeric G-quadruplex DNA via noncovalent interactions. Stabilization of G-quadruplex high... 
TELOMERIC G-QUADRUPLEX | ELEMENTS | ENERGY | MOLECULAR-ORBITAL METHODS | PANCREATIC-CANCER | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | BASIS-SETS | AGENTS | Naphthalenes - chemistry | Gases - chemistry | Thermodynamics | Imides - chemistry | Humans | G-Quadruplexes | Ligands | Models, Genetic | Molecular Docking Simulation | Molecular Structure | Freezing | Thermal properties | Naphthalene | Analysis
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2012, Volume 8, Issue 8, pp. 2835 - 2843
Noncovalent interactions play an important role in the stabilization of biological molecules. The effective fragment potential (EFP) is a computationally... 
TRANSITION | PI-PI-INTERACTIONS | ELEMENTS | QUANTUM-CHEMISTRY | WAVE-FUNCTION | MOLECULAR-ORBITAL METHODS | DENSITY-FUNCTIONAL METHODS | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | GAUSSIAN-BASIS SETS
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 07/2016, Volume 120, Issue 27, pp. 6562 - 6574
The effective fragment potential (EFP) approach, which can be described as a nonempirical polarizable force field, affords an accurate first-principles... 
IONIZATION ENERGIES | QUANTUM-MECHANICAL CALCULATIONS | EMPIRICAL FORCE-FIELD | SOFTWARE LIBRARY | BIOMOLECULAR SYSTEMS | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | CONFIGURATION-INTERACTION SINGLES | FLUORESCENT PROTEIN | INTERMOLECULAR INTERACTIONS | EXCITED-STATES | Molecules | Usage | Quantum theory | Electric properties
Journal Article
Geochimica et Cosmochimica Acta, ISSN 0016-7037, 2011, Volume 75, Issue 7, pp. 1933 - 1941
The viability of pyrite-pulled metabolism in the ‘iron-sulfur world’ theory was assessed using a simple model of iron–nickel sulfide (Fe–Ni–S) surface and data... 
GEOCHEMISTRY & GEOPHYSICS | ORIGIN | MOLECULAR CALCULATIONS | CITRIC-ACID CYCLE | EFFECTIVE CORE POTENTIALS | AMINO-ACIDS | SURFACE METABOLISM | ENERGETICS | BASIS-SETS | EARLY EVOLUTION | LIFE | Sulfides | Pyrite | Quantum chemistry | Surface chemistry | Iron | Carboxylic acids | Acetic acid | Metabolism | Viability
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2013, Volume 34, Issue 12, pp. 1060 - 1070
Journal Article