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30 research outputs found
Solvent Reorganization Energy of Hole Transfer in DNA
Author
Ando K.
Bayly C. I.
+26 more
Berashevich J. A.
Cramer T.
Davis W. B.
Elstner M.
Giese B.
Jakobsson M.
King G.
Kurnikov I. V.
Kutzner C.
LeBard D. N.
Marcus R. A.
Marcus R. A.
Milischuk A. A.
Pérez A.
Schuster G. B.
Senthilkumar K.
Siriwong K.
Steinbrecher T.
Takada T.
Tavernier H. L.
Tong G. S. M.
van der Spoel D.
Vladimirov E.
Voityuk A. A.
Wang J.
Řeha D.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Binding of Cationic and Neutral Phenanthridine Intercalators to a DNA Oligomer Is Controlled by Dispersion Energy: Quantum Chemical Calculations and Molecular Mechanics Simulations
Author
Ahlrichs
Barratt
+55 more
Bayly
Beutler
Boys
Brana
Bresloff
Chaires
Cornell
Dabkowska
Davies
Duhamel
D′Amico
Elstner
Feyereisen
Garbett
Han
Haq
Haq
Haq
Haq
Hobza
Hobza
Hobza
Hud
Jain
Jain
Jain
Jain
Jain
Jeziorski
Krautbauer
Kroon-Batenburg
Lamos
Lankaš
Lindahl
Luedtke
Macgregor
Macgregor
Meyeralmes
Miertus
Olson
Pearlman
Pittner
Porschke
Qu
Ren
Ren
Suh
Suh
Veselkov
Vondrášek
Walker
Winkle
Yang
Řeha
Šponer
Publication venue
'Wiley'
Publication date
Field of study
No full text
Crossref
Binding Modes and Interaction Mechanism Between Different Base Pairs and Methylene Blue Trihydrate: A Quantum Mechanics Study
Author
AD Becke
AH Elcock
+26 more
D Řeha
DA Bondarev
DE Graves
DQ Wei
J Tirado-Rives
J Šponer
JB Chaires
JD Chai
JJP Stewart
K Starcevic
KM Langner
L Li
M Head-Gordon
MJ Waring
MJS Dewar
MR Hejtmancik
R McWeeny
S Fantacci
S Li
T Kubar
T Lu
T Yanai
VR Cooper
Y Tawada
Y Xiong
Y Zhao
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Synthesis of Novel Aromatic Nitroxides as Potential DNA Intercalators. An EPR Spectroscopical and DFT Computational Study
Author
Adamo C.
Aurich H. G.
+28 more
Aurich H. G.
Barone
Barone V.
Berliner L. J.
Berti C.
Carloni P.
Davis W. B.
Edwards T. E.
Edwards T. E.
Falle H. R.
Frisch M. J.
Fritscher J.
Gloss G. L.
Gloss G. L.
Improta R.
Kochi J. K.
Macosko J. C.
Miller T. R.
Rabenstein M. D.
Smith K.
Strube T.
Tsuge O.
Verma S.
Vinh Lap B.
Volodarsky L. B.
Wachter L.
Wan C.
Řeha D.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Positively Charged Base Surrogate for Highly Stable “Base Pairing” through Electrostatic and Stacking Interactions
Author
Asanuma H.
Asanuma H.
+33 more
Brotschi C.
Clever G. H.
Dohno C.
Duan X. -M.
Ezaz-Nikpay K.
Frank-Kamenetskii M. D.
Furusho Y.
Gao J.
Hirao I.
Huber R.
Kasha M.
Kashida H.
Kool E. T.
Lai J. S.
Lee S.
Lindahl T.
Malinovskii V. L.
Mayer-Enthart E.
Minakawa N.
Nakamura M.
Nakano S.
Nishioka H.
Noir R.
Onyemauwa F. O.
Pons B.
Record Jr M. T.
Soto A.
Tabor H.
Tanaka K.
Tawarada R.
Tikhomirova A.
Wu P.
Řeha D.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations
Author
Becke A. D.
Bernstein J.
+43 more
Boys S. F.
Buttar D.
Cramer C. J.
Crespo-Otero R.
Cybulski S. M.
Dabkowska I.
Day G. M. Ph.D.
Errede L. A.
Foresman J. B.
Frisch M. J.
González L.
Hetzer G.
Hetzer G.
Hobza P.
Hofmann D. W. M.
Johnson E. R.
Johnson E. R.
Kohn W.
Kristyán S.
Kurita N.
Millet A.
Pérez-Jordá J. M.
Rabuck A. D.
Rappé A. K.
Schütz M.
Schütz M.
Sinnokrot M. O.
Somers K. R. F.
Tsuzuki S.
Tsuzuki S.
Tuma C.
van Duijneveldt F. B.
van Eijck B. P.
van Eijck B. P.
van Mourik T.
van Mourik T.
van Mourik T.
Werner H.-J.
Xu X.
Zhao Y.
Zhao Y.
Zhao Y.
Řeha D.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
Toward True DNA Base-Stacking Energies: MP2, CCSD(T), and Complete Basis Set Calculations
Author
Adamo C.
Ahlrichs R.
+58 more
Bernholdt D. E.
Bommarito S.
Bondarev D. A.
Boys S. F.
Chou S. H.
Cornell W. D.
Desfrancois C.
Dunger A.
Elstner M.
Feyereisen M.
Florián J.
Fomine S.
Frisch M. J.
Gallego J.
Gehring K.
Hobza P.
Hobza P.
Hobza P.
Johnson R. C.
Jurečka P.
Kabeláč M.
Kabeláč M.
Kendall R. A.
Kratochvíl M.
Kratochvíl M.
Kroon-Batenburg L. M. J.
Kurita N.
Kurita N.
Lankaš F.
Leininger M. L.
Luo R.
Mathews D. H.
Nir E.
Nir E.
Rigid
Schaefer A.
Schnier P. D.
Slavíček P.
Soliva R.
Suzuki M.
Truhlar D. G.
Tsuzuki S.
Vahtras O.
Werner P. J.
Wesolowski T. A.
Wesolowski T. A.
Williams H. L.
Woon D. E.
Řeha D.
Špačková N.
Šponer J.
Šponer J.
Šponer J.
Šponer J.
Šponer J.
Šponer J.
Šponer J.
Šponer J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
“Click on the bidirectional switch”: the aptasensor for simultaneous detection of lysozyme and ATP with high sensitivity and high selectivity
Author
A Arabzadeh
A Liang
+41 more
CA Frederick
D Tang
D Řeha
DG Alexeev
EC Long
H Wang
H Zhang
H Zhang
I Mihai
J Liu
JR Babendure
K Wang
L Ma
L Wang
MJ Levine
NC Garbett
NJ Laible
P Bao
P Yu
Q Li
S Li
S Wu
S Wu
S Ye
SS Levinson
T Li
VJ Iacono
X Li
X Qian
X-M Li
Y Chai
Y Du
Y Song
Y Wang
Y Wang
Y Xiang
Y Xiang
Z Chen
Z Chen
Z Han
Z Sheng Qian
Publication venue
'Springer Science and Business Media LLC'
Publication date
Field of study
No full text
Crossref
Conductance through Short DNA Molecules
Author
Aleksandar Staykov
Asai Y.
+54 more
Bauschlicher C. W.
Becke A. D.
Brandbyge M.
Carroll R. L.
Cristancho D.
Datta S.
de Pablo P. J.
Dkhissi A.
Drummond T. G.
Dulić D.
Fink H.-W.
Frisch M.
Giese B.
Grönbeck H.
Heeger A. J.
Hoffmann R.
Kasumov A. Y.
Kazunari Yoshizawa
Klotsa D.
Krishnan R.
Landauer R.
Lee C.
Li Y.
Metzger R. M.
Müllen K.
Nara J.
Okahata Y.
Perdew J. P.
Porath D.
Reed M. A.
Saito I.
Senthilkumar K.
Shapir E.
Staykov A.
Stokbro K.
Stokbro K.
Stokbro K. J.
Storm A. J.
Tachibana M.
Tada T.
Tada T.
Taylor J.
Tsuji Y.
Tsuji Y.
Tsukamoto T.
Tyutyulkov N.
Volobuyev M.
Vosko S. H.
Yin X.
Yoo K. H.
Yoshizawa K.
Yuta Tsuji
Zhang Y.
Řeha D.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative
Author
Ahlrichs R.
Bayly C. I.
+51 more
Becke A. D.
Becke A. D.
Clark T.
Distasio R. A.
Dunning T. H.
Dunning T. H.
Elstner M.
Feyereisen M.
Frisch M. J.
Gill P. M. W.
Grimme S.
Grimme S.
Grimme S.
Grimme S.
Grimme S.
Halkier A.
Halkier A.
Hobza P.
Hobza P.
Jurečka P.
Jurečka P.
Jurečka P.
Jurečka P.
Jurečka P.
Kabeláč M.
Karlström G.
Kendall R. A.
Knoblock K. M.
Krishnan R.
Krishnan R.
Kristyán S.
Müller-Dethlefs K.
Pitoňák M.
Rodríguez-Ropero F.
Schaefer A.
Schwabe T.
Tao J.
Toroz D.
Tsuzuki S.
Valdés H.
Valdés H.
Valdés H.
van Mourik T.
Vondrášek J.
Weigend F.
Zhao Y.
Zhao Y.
Zhao Y.
Černý J.
Řeha D.
Šponer J.
Publication venue
'American Chemical Society (ACS)'
Publication date
Field of study
No full text
Crossref
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