Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 2

Results: 28

Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 475, doi. 10.1002/jcc.25735

By:

Sakae, Yoshitake;
Straub, John E.;
Okamoto, Yuko

Publication type:

Article

Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 464, doi. 10.1002/jcc.25732

By:

Khanh, Pham N.;
Phan, Cam‐Tu D.;
Ho, Dai Q.;
Van Vo, Quan;
Ngan, Vu T.;
Nguyen, Minh Tho;
Trung, Nguyen T.

Publication type:

Article

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 532, doi. 10.1002/jcc.25749

By:

Yu, Tao;
Fabunmi, Florence;
Huang, Jingsong;
Sumpter, Bobby G.;
Jakowski, Jacek

Publication type:

Article

Computational investigation into the fluorescence of luciferin analogues.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 527, doi. 10.1002/jcc.25745

By:

Vreven, Thom;
Miller, Stephen C.

Publication type:

Article

Secondary structure analysis of peptides with relevance to iron–sulfur cluster nesting.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 515, doi. 10.1002/jcc.25741

By:

Hanscam, Rebecca;
Shepard, Eric M.;
Broderick, Joan B.;
Copié, Valérie;
Szilagyi, Robert K.

Publication type:

Article

Constraint structure optimization to a specific minimum using ionization energy.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 507, doi. 10.1002/jcc.25738

By:

Harada, Iori;
Nakayama, Akira;
Hasegawa, Jun‐ya

Publication type:

Article

Theoretical study of lanthanide‐based in vivo luminescent probes for detecting hydrogen peroxide.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 500, doi. 10.1002/jcc.25737

By:

Hatanaka, Miho;
Wakabayashi, Tomonari

Publication type:

Article

Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of ICN photodissociation to study the interference effects in the F1 and F2 spin‐rotation levels of the CN products.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 482, doi. 10.1002/jcc.25736

By:

Kashimura, Tatsuhiko;
Ikezaki, Tomoya;
Ohta, Yusuke;
Yabushita, Satoshi

Publication type:

Article

Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH3I.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 456, doi. 10.1002/jcc.25727

By:

Kamiya, Muneaki;
Taketsugu, Tetsuya

Publication type:

Article

Mechanism of the O2(1Δg) generation from the Cl2/H2O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 447, doi. 10.1002/jcc.25713

By:

Wang, Ya‐Ting;
Liu, Xiang‐Yang;
Fang, Wei‐Hai

Publication type:

Article

TUNNEX: An easy‐to‐use wentzel‐kramers‐brillouin (WKB) implementation to compute tunneling half‐lives.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 543, doi. 10.1002/jcc.25711

By:

Quanz, Henrik;
Schreiner, Peter R.

Publication type:

Article

The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0–5 eV.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 430, doi. 10.1002/jcc.25710

By:

Kaledin, Leonid A.;
Kaledin, Alexey L.;
Heaven, Michael C.

Publication type:

Article

Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 421, doi. 10.1002/jcc.25707

By:

Matsumoto, Kentaro;
Takayanagi, Masayoshi;
Suzuki, Yuichi;
Koga, Nobuaki;
Nagaoka, Masataka

Publication type:

Article

Can large active‐space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 414, doi. 10.1002/jcc.25640

By:

Nakatani, Naoki;
Hada, Masahiko

Publication type:

Article

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 400, doi. 10.1002/jcc.25614

By:

Vujović, Milena;
Huynh, Mioy;
Steiner, Sebastian;
Garcia‐Fernandez, Pablo;
Elstner, Marcus;
Cui, Qiang;
Gruden, Maja

Publication type:

Article

Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 387, doi. 10.1002/jcc.25613

By:

Savchenkova, Anna S.;
Semenikhin, Alexander S.;
Chechet, Ivan V.;
Matveev, Sergey G.;
Konnov, Alexander A.;
Mebel, Alexander M.

Publication type:

Article

GARLEEK: Adding an extra flavor to ONIOM.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 381, doi. 10.1002/jcc.25612

By:

Pedregal, Jaime Rodríguez‐Guerra;
Funes‐Ardoiz, Ignacio;
Sciortino, Giuseppe;
Sánchez‐Aparicio, José‐Emilio;
Ujaque, Gregori;
Lledós, Agustí;
Maréchal, Jean‐Didie;
Maseras, Feliu

Publication type:

Article

Chiral‐selective etching effects on carbon nanotube growth at edge carbon atoms.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 375, doi. 10.1002/jcc.25610

By:

Kimura, Ryuto;
Hijikata, Yuh;
Eveleens, Clothilde A.;
Page, Alister J.;
Irle, Stephan

Publication type:

Article

Photoelectron spectrum of NO2−: SAC‐CI gradient study of vibrational‐rotational structures.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 360, doi. 10.1002/jcc.25608

By:

Miyahara, Tomoo;
Nakatsuji, Hiroshi

Publication type:

Article

Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 349, doi. 10.1002/jcc.25606

By:

Shimamura, Kohei;
Shimojo, Fuyuki;
Nakano, Aiichiro;
Tanaka, Shigenori

Publication type:

Article

Rhodium catalyzed hydroformylation of olefins.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 342, doi. 10.1002/jcc.25605

By:

Bernales, Varinia;
Froese, Robert D.

Publication type:

Article

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 333, doi. 10.1002/jcc.25602

By:

Kawakami, Takashi;
Miyagawa, Koichi;
Sharma, Sandeep;
Saito, Toru;
Shoji, Mitsuo;
Yamada, Satoru;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Nakajima, Takahito;
Yamaguchi, Kizashi

Publication type:

Article

Diffusion Monte Carlo Calculations of Zero‐Point Energies of Methanol and Deuterated Methanol.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 328, doi. 10.1002/jcc.25601

By:

Nandi, Apurba;
Qu, Chen;
Bowman, Joel M.

Publication type:

Article

New aspects of quantum electrodynamics on electronic structure and dynamics.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 316, doi. 10.1002/jcc.25600

By:

Tachibana, Akitomo

Publication type:

Article

Application of a semi‐empirical dispersion correction for modeling water clusters.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 310, doi. 10.1002/jcc.25596

By:

De Silva, Nuwan;
Adreance, Matthew A.;
Gordon, Mark S.

Publication type:

Article

A systematic study of minima in alanine dipeptide.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 297, doi. 10.1002/jcc.25589

By:

Mironov, Vladimir;
Alexeev, Yuri;
Mulligan, Vikram Khipple;
Fedorov, Dmitri G.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 2, p. 288, doi. 10.1002/jcc.25458
Publication type:: Article

Cover Image, Volume 40, Issue 2.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 2, p. C1, doi. 10.1002/jcc.25455
Publication type:: Article

Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 2

Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems.

Insights into the cooperativity between multiple interactions of dimethyl sulfoxide with carbon dioxide and water.

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.

Computational investigation into the fluorescence of luciferin analogues.

Secondary structure analysis of peptides with relevance to iron–sulfur cluster nesting.

Constraint structure optimization to a specific minimum using ionization energy.

Theoretical study of lanthanide‐based in vivo luminescent probes for detecting hydrogen peroxide.

Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of ICN photodissociation to study the interference effects in the F<sub>1</sub> and F<sub>2</sub> spin‐rotation levels of the CN products.

Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH<sub>3</sub>I.

Mechanism of the O<sub>2</sub>(<sup>1</sup>Δ<sub>g</sub>) generation from the Cl<sub>2</sub>/H<sub>2</sub>O<sub>2</sub> basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation.

TUNNEX: An easy‐to‐use wentzel‐kramers‐brillouin (WKB) implementation to compute tunneling half‐lives.

The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0–5 eV.

Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation.

Can large active‐space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO<sup>+</sup>.

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model.

Mechanism and rate constants of the CH<sub>2</sub> + CH<sub>2</sub>CO reactions in triplet and singlet states: A theoretical study.

GARLEEK: Adding an extra flavor to ONIOM.

Chiral‐selective etching effects on carbon nanotube growth at edge carbon atoms.

Photoelectron spectrum of NO<sub>2</sub><sup>−</sup>: SAC‐CI gradient study of vibrational‐rotational structures.

Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean.

Rhodium catalyzed hydroformylation of olefins.

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)<sub>2</sub>O<sub>2</sub>(NHCHCO<sub>2</sub>)<sub>4</sub>: Scope and applicability of Heisenberg model.

Diffusion Monte Carlo Calculations of Zero‐Point Energies of Methanol and Deuterated Methanol.

New aspects of quantum electrodynamics on electronic structure and dynamics.

Application of a semi‐empirical dispersion correction for modeling water clusters.

A systematic study of minima in alanine dipeptide.

Issue Information.

Cover Image, Volume 40, Issue 2.