Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 1

Results: 30

Foreword.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 11, doi. 10.1002/jcc.25765

By:

Morokuma, Keiji

Publication type:

Article

A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 279, doi. 10.1002/jcc.25588

By:

Iioka, Tatsuya;
Takahashi, Satoshi;
Yoshida, Yuichiro;
Matsumura, Yoshihiro;
Hiraoka, Shuichi;
Sato, Hirofumi

Publication type:

Article

Extending spin‐symmetry projected coupled‐cluster to large model spaces using an iterative null‐space projection technique.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 265, doi. 10.1002/jcc.25587

By:

Tsuchimochi, Takashi;
Ten‐no, Seiichiro L.

Publication type:

Article

Dative and electron‐sharing bonding in transition metal compounds.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 247, doi. 10.1002/jcc.25584

By:

Jerabek, Paul;
Schwerdtfeger, Peter;
Frenking, Gernot

Publication type:

Article

A Theoretical study on the charge and discharge states of Na‐ion battery cathode material, Na1+xFePO4F.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 237, doi. 10.1002/jcc.25582

By:

Shinagawa, Chikashi;
Morikawa, Yusuke;
Nishimura, Shin‐ichi;
Ushiyama, Hiroshi;
Yamada, Atsuo;
Yamashita, Koichi

Publication type:

Article

Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H2S)2 and H2O/H2S.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 229, doi. 10.1002/jcc.25578

By:

Dreux, Katelyn M.;
Tschumper, Gregory S.

Publication type:

Article

Theoretical investigations on geometrical and electronic structures of silver clusters.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 206, doi. 10.1002/jcc.25577

By:

Tsuneda, Takao

Publication type:

Article

Controlling the strong field fragmentation of ClCHO+ using two laser pulses –an ab initio molecular dynamics simulation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 200, doi. 10.1002/jcc.25576

By:

Shi, Xuetao;
Schlegel, H. Bernhard

Publication type:

Article

Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non‐classical R‐NHC Coupling.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 191, doi. 10.1002/jcc.25572

By:

Gordeev, Evgeniy G.;
Ananikov, Valentine P.

Publication type:

Article

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 181, doi. 10.1002/jcc.25568

By:

Takagi, Nozomi;
Nakagaki, Masayuki;
Ishimura, Kazuya;
Fukuda, Ryoichi;
Ehara, Masahiro;
Sakaki, Shigeyoshi

Publication type:

Article

A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid–arsenic acid anion and acetic acid–phosphoric acid anion clusters.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 172, doi. 10.1002/jcc.25562

By:

Kawashima, Yukio;
Sawada, Keisuke;
Nakajima, Takahito;
Tachikawa, Masanori

Publication type:

Article

Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 164, doi. 10.1002/jcc.25559

By:

Higuchi, Chisa;
Tanaka, Hiromasa;
Yoshizawa, Kazunari

Publication type:

Article

Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single‐configuration adiabatic born–huang representation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 148, doi. 10.1002/jcc.25557

By:

Matsuzaki, Rei;
Takatsuka, Kazuo

Publication type:

Article

Exploration of Carbon Allotropes with Four‐membered Ring Structures on Quantum Chemical Potential Energy Surfaces.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 14, doi. 10.1002/jcc.25556

By:

Ohno, Koichi;
Satoh, Hiroko;
Iwamoto, Takeaki;
Tokoyama, Hiroaki;
Yamakado, Hideo

Publication type:

Article

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 135, doi. 10.1002/jcc.25554

By:

Patel, Lara A.;
Kindt, James T.

Publication type:

Article

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 127, doi. 10.1002/jcc.25553

By:

Shiraogawa, Takafumi;
Candel, G.;
Fukuda, Ryoichi;
Ciofini, Ilaria;
Adamo, Carlo;
Okamoto, Akimitsu;
Ehara, Masahiro

Publication type:

Article

Calculations on 1,8‐naphthoquinone predict that the ground state of this diradical is a singlet.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 119, doi. 10.1002/jcc.25551

By:

Hrovat, David A.;
Wang, Xue‐Bin;
Borden, Weston Thatcher

Publication type:

Article

Theoretical investigations of Rh‐catalyzed asymmetric 1,4‐addition to enones using planar‐chiral phosphine‐olefin ligands.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 113, doi. 10.1002/jcc.25550

By:

Kawashima, Kyohei;
Sato, Takehiro;
Ogasawara, Masamichi;
Kamikawa, Ken;
Mori, Seiji

Publication type:

Article

Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)].

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 105, doi. 10.1002/jcc.25542

By:

Song, Jong‐Won;
Hirao, Kimihiko

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 1, doi. 10.1002/jcc.25392
Publication type:: Article

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 82, doi. 10.1002/jcc.25538

By:

Chan, Bun;
Radom, Leo

Publication type:

Article

Excited‐State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 72, doi. 10.1002/jcc.25535

By:

Fumanal, Maria;
Harabuchi, Yu;
Gindensperger, Etienne;
Maeda, Satoshi;
Daniel, Chantal

Publication type:

Article

Imine hydrosilylation using an iron complex catalyst: A computational study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 62, doi. 10.1002/jcc.25529

By:

Dahy, AbdelRahman A.;
Koga, Nobuaki

Publication type:

Article

Theoretical study of correlations between the coordination structures and catalytic activities in polymer‐stabilized au nanocluster catalysts.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 222, doi. 10.1002/jcc.25375

By:

Ato, Yoshinori;
Hayashi, Akihide;
Koga, Hiroaki;
Tada, Kohei;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka

Publication type:

Article

Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 89, doi. 10.1002/jcc.25539

By:

Nakano, Masayoshi;
Nagami, Takanori;
Tonami, Takayoshi;
Okada, Kenji;
Ito, Soichi;
Kishi, Ryohei;
Kitagawa, Yasutaka;
Kubo, Takashi

Publication type:

Article

Cover Image, Volume 40, Issue 1.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 1, p. C1, doi. 10.1002/jcc.25455
Publication type:: Article

Maximal orbital analysis of molecular wavefunctions.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 39, doi. 10.1002/jcc.25385

By:

Dupuis, Michel;
Nallapu, Meghana

Publication type:

Article

The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 29, doi. 10.1002/jcc.25383

By:

Chan, Bun;
Kawashima, Yukio;
Hirao, Kimihiko

Publication type:

Article

Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 51, doi. 10.1002/jcc.25528

By:

Jayasinghe‐Arachchige, Vindi M.;
Hu, Qiaoyu;
Sharma, Gaurav;
Paul, Thomas J.;
Lundberg, Marcus;
Quinonero, David;
Parac‐Vogt, Tatjana N.;
Prabhakar, Rajeev

Publication type:

Article

A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 212, doi. 10.1002/jcc.25373

By:

Kaledin, Alexey L.;
Hill, Craig L.;
Lian, Tianquan;
Musaev, Djamaladdin G.

Publication type:

Article

Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 1

Foreword.

A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach.

Extending spin‐symmetry projected coupled‐cluster to large model spaces using an iterative null‐space projection technique.

Dative and electron‐sharing bonding in transition metal compounds.

A Theoretical study on the charge and discharge states of Na‐ion battery cathode material, Na<sub>1+x</sub>FePO<sub>4</sub>F.

Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H<sub>2</sub>S)<sub>2</sub> and H<sub>2</sub>O/H<sub>2</sub>S.

Theoretical investigations on geometrical and electronic structures of silver clusters.

Controlling the strong field fragmentation of ClCHO<sup>+</sup> using two laser pulses –an ab initio molecular dynamics simulation.

Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non‐classical R‐NHC Coupling.

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies.

A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid–arsenic acid anion and acetic acid–phosphoric acid anion clusters.

Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water.

Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single‐configuration adiabatic born–huang representation.

Exploration of Carbon Allotropes with Four‐membered Ring Structures on Quantum Chemical Potential Energy Surfaces.

Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape.

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study.

Calculations on 1,8‐naphthoquinone predict that the ground state of this diradical is a singlet.

Theoretical investigations of Rh‐catalyzed asymmetric 1,4‐addition to enones using planar‐chiral phosphine‐olefin ligands.

Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)].

Issue Information.

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides.

Excited‐State Reactivity of [Mn(im)(CO)<sub>3</sub>(phen)]<sup>+</sup>: A Structural Exploration.

Imine hydrosilylation using an iron complex catalyst: A computational study.

Theoretical study of correlations between the coordination structures and catalytic activities in polymer‐stabilized au nanocluster catalysts.

Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects.

Cover Image, Volume 40, Issue 1.

Maximal orbital analysis of molecular wavefunctions.

The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method.

Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study.

A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles.